text:
.6 V), and good interfacial compatibility with the electrodes.},
  file = {/Users/shyue/Zotero/storage/JII4HKY8/2015 - Zhang et al. - Advanced Materials.pdf},
  journal = {Advanced Materials},
  keywords = {ionic conductivity,ionic polymers,poly(ionic liquid)s,solid electrolytes},
  number = {48},
  pmid = {26523468}
}

@article{zhangPrediction2BXMetalchalcogenide2012,
  title = {Prediction of {{A}}\_\{2\}{{BX}}\_\{4\} Metal-Chalcogenide Compounds via First-Principles Thermodynamics},
  author = {Zhang, X. and Stevanovi{\'c}, V. and D'Avezac, M. and Lany, S. and Zunger, Alex},
  year = {2012},
  month = jul,
  volume = {86},
  pages = {014109},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.86.014109},
  abstract = {Current compilations of previously documented inorganic compounds reveal a significant number of materials that are not listed. Focusing on the A2BX4 metal-chalcogenide group with Aand B atoms being either main group elements or only one of them being a 3d transition metal, a total of 255 are reported, whereas 429 chemically reasonable A2BX4 are unreported.We have applied first-principles thermodynamics based on density functional methodology, predicting that about 100 of the 429 unreported A2BX4 metal-chalcogenides are likely to be stable. These include 14 oxides, 34 sulfides, 28 selenides, and 24 tellurides that are predicted here to be energetically stable with respect to decomposition into any combination of elemental, binary, and ternary competing phases. We provide the lowest-energy crystal structures of the predicted A2BX4 compounds, as well as the next few energetically higher metastable structures. Such predictions are carried out via direct first-principles calculations of candidate structure types and confirmed for a few compounds using the global space-group optimization (GSGO) search method. In some cases, uncommon oxidation states and/or coordination environments are found for elements in the stable A2BX4 compounds predicted here. We estimated the growth conditions in terms of temperature and partial pressure of the reactants from extensive thermodynamic stability analysis, and found dozens of compounds that might be grown at normal synthesis conditions. Attempts at synthesis of the stable A2BX4 compounds predicted here are called for.},
  file = {/Users/shyue/Zotero/storage/TH2YY4QD/2012 - Zhang et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {1}
}

@article{zhangRefinedMethodPredicting2014,
  title = {Refined {{Method}} for {{Predicting Electrochemical Windows}} of {{Ionic Liquids}} and {{Experimental Validation Studies}}.},
  author = {Zhang, Yong and Shi, Chaojun and Brennecke, Joan F and Maginn, Edward J},
  year = {2014},
  month = may,
  issn = {1520-5207},
  doi = {10.1021/jp5034257},
  abstract = {A combined classical molecular dynamics (MD) and ab initio MD (AIMD) method was developed for the calculation of electrochemical windows (ECWs) of ionic liquids. In the method, the liquid phase of ionic liquid is explicitly sampled using classical MD. The electrochemical window, estimated by the energy difference between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), is calculated at the density functional theory (DFT) level based on snapshots obtained from classical MD trajectories. The snapshots were relaxed using AIMD and quenched to their local energy minima, which assures that the HOMO/LUMO calculations are based on stable configurations on the same potential energy surface. The new procedure was applied to a group of ionic liquids for which the ECWs were also experimentally measured in a self-consistent manner. It was found that the predicted ECWs not only agree with the experimental trend very well but also the values are quantitatively accurate. The proposed method provides an efficient way to compare ECWs of ionic liquids in the same context, which has been difficult in experiments or simulation due to the fact that ECW values sensitively depend on experimental setup and conditions.},
  file = {/Users/shyue/Zotero/storage/B5UV22EV/2014 - Zhang et al. - The journal of physical chemistry. B.pdf},
  journal = {The journal of physical chemistry. B},
  pmid = {24823869}
}

@article{zhangStabilityWaterStableLithium2010,
  title = {Stability of a {{Water}}-{{Stable Lithium Metal Anode}} for a {{Lithium}}\textendash{{Air Battery}} with {{Acetic Acid}}\textendash{{Water Solutions}}},
  author = {Zhang, Tao and Imanishi, Nobuyuki and Shimonishi, Yuta and Hirano, Atsushi and Xie, Jian and Takeda, Yasuo and Yamamoto, Osamu and Sammes, Nigel},
  year = {2010},
  volume = {157},
  pages = {A214},
  issn = {00134651},
  doi = {10.1149/1.3271103},
  file = {/Users/shyue/Zotero/storage/4BNKZSTA/2010 - Zhang et al. - Journal of The Electrochemical Society(2).pdf},
  journal = {Journal of The Electrochemical Society},
  number = {2}
}

@article{zhangSystemHierarchyBraininspired2020,
  title = {A System Hierarchy for Brain-Inspired Computing},
  author = {Zhang, Youhui and Qu, Peng and Ji, Yu and Zhang, Weihao and Gao, Guangrong and Wang, Guanrui and Song, Sen and Li, Guoqi and Chen, Wenguang and Zheng, Weimin and Chen, Feng and Pei, Jing and Zhao, Rong and Zhao, Mingguo and Shi, Luping},
  year = {2020},
  month = oct,
  volume = {586},
  pages = {378--384},
  issn = {0028-0836, 1476-4687},
  doi = {10.1038/s41586-020-2782-y},
  file = {/Users/shyue/Zotero/storage/G92548Q6/Zhang et al. - 2020 - A system hierarchy for brain-inspired computing.pdf},
  journal = {Nature},
  language = {en},
  number = {7829}
}

@article{zhangTheoreticalEvaluationCorrosion2011,
  title = {Theoretical Evaluation of Corrosion Inhibition Performance of Imidazoline Compounds with Different Hydrophilic Groups},
  author = {Zhang, Jun and Qiao, Guimin and Hua, Songqing and Yan, Youguo and Ren, Zhenjia and Yua, Lijun},
  year = {2011},
  volume = {53},
  pages = {147--152},
  doi = {10.1016/j.corsci.2010.09.007},
  abstract = {Corrosion inhibition performance of four 1-R-2-undecyl-imidazoline compounds (RCH2COOH (A), CH2CH2OH (B), CH2CH2NH2 (C) and H (D)) for carbon steel was evaluated by quantum chemistry and molecular mechanics methods. Results indicated that the hydrophilic groups (R) have remarkable influence on molecular reactivity, binding strength between self-assembled monolayer (SAM) and Fe surface, and compactness of the inhibitor SAM. The inhibition efficiency evaluated via theoretical methods was well accorded with reported experimental ones, following the same order as A \textbackslash textgreater B \textbackslash textgreater C \textbackslash textgreater D. This research might provide a theoretical inhibition performance evaluation approach for homologous inhibitors.},
  file = {/Users/shyue/Zotero/storage/HHDCS9A9/2011 - Zhang et al. - Corrosion Science.pdf},
  journal = {Corrosion Science},
  number = {1}
}

@article{zhangTheorySodiumOrdering2005,
  title = {Theory of Sodium Ordering in {{NaxCoO2}}},
  author = {Zhang, Peihong and Capaz, Rodrigo and Cohen, Marvin and Louie, Steven},
  year = {2005},
  month = apr,
  volume = {71},
  pages = {1--4},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.71.153102},
  abstract = {The ordering of Na ions in NaxCoO2 is investigated systematically by combining detailed density functional theory sDFTd studies with model calculations. Various ground state ordering patterns are identified, and they are in excellent agreement with available experimental results. Our results suggest that the primary driving force for the Na ordering is the screened Coulomb interaction among Na ions. Possible effects of the Na ordering on the electronic structure of the CoO2 layer are discussed. We propose that the nonexistence of a charge ordered insulating state at x=2/3 is due to the lack of a commensurate Na ordering pattern, whereas an extremely stable Na ordering at x=0.5 enhances the charge ordering tendency, resulting in an insulating state as observed experimentally.},
  file = {/Users/shyue/Zotero/storage/TGUDS3D5/2005 - Zhang et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {15}
}

@article{zhangThreedimensionalBicontinuousUltrafastcharge2011,
  title = {Three-Dimensional Bicontinuous Ultrafast-Charge and -Discharge Bulk Battery Electrodes.},
  author = {Zhang, Huigang and Yu, Xindi and Braun, Paul V},
  year = {2011},
  month = may,
  volume = {6},
  pages = {277--81},
  issn = {1748-3395},
  doi = {10.1038/nnano.2011.38},
  abstract = {Rapid charge and discharge rates have become an important feature of electrical energy storage devices, but cause dramatic reductions in the energy that can be stored or delivered by most rechargeable batteries (their energy capacity). Supercapacitors do not suffer from this problem, but are restricted to much lower stored energy per mass (energy density) than batteries. A storage technology that combines the rate performance of supercapacitors with the energy density of batteries would significantly advance portable and distributed power technology. Here, we demonstrate very large battery charge and discharge rates with minimal capacity loss by using cathodes made from a self-assembled three-dimensional bicontinuous nanoarchitecture consisting of an electrolytically active material sandwiched between rapid ion and electron transport pathways. Rates of up to 400C and 1,000C for lithium-ion and nickel-metal hydride chemistries, respectively, are achieved (where a 1C rate represents a one-hour complete charge or discharge), enabling fabrication of a lithium-ion battery that can be 90\% charged in 2 minutes.},
  file = {/Users/shyue/Zotero/storage/P4EIASDW/2011 - Zhang, Yu, Braun - Nature nanotechnology.pdf},
  journal = {Nature nanotechnology},
  keywords = {Electric Power Supplies,Electrodes,Electron,Equipment Design,Lithium Compounds,Lithium Compounds: chemistry,Manganese Compounds,Manganese Compounds: chemistry,Metal Nanoparticles,Metal Nanoparticles: chemistry,Microscopy,Nanotechnology,Nanotechnology: instrumentation,Nickel,Nickel: chemistry,Oxides,Oxides: chemistry,Porosity,Scanning,Scanning: methods,Surface Properties,Time Factors},
  number = {5},
  pmid = {21423184}
}

@article{zhangUnsupervisedDiscoverySolidstate2019,
  title = {Unsupervised Discovery of Solid-State Lithium Ion Conductors},
  author = {Zhang, Ying and He, Xingfeng and Chen, Zhiqian and Bai, Qiang and Nolan, Adelaide M. and Roberts, Charles A. and Banerjee, Debasish and Matsunaga, Tomoya and Mo, Yifei and Ling, Chen},
  year = {2019},
  month = dec,
  volume = {10},
  pages = {5260},
  issn = {2041-1723},
  doi = {10.1038/s41467-019-13214-1},
  file = {/Users/shyue/Zotero/storage/5PHDZ55C/Zhang et al. - 2019 - Unsupervised discovery of solid-state lithium ion .pdf},
  journal = {Nature Communications},
  language = {en},
  number = {1}
}

@article{zhangWaterStableLithiumAnode2009,
  title = {Water-{{Stable Lithium Anode}} with the {{Three}}-{{Layer Construction}} for {{Aqueous Lithium}}\textendash{{Air Secondary Batteries}}},
  author = {Zhang, Tao and Imanishi, Nobuyuki and Hasegawa, Satoshi and Hirano, Atsushi and Xie, Jian and Takeda, Yasuo and Yamamoto, Osamu and Sammes, Nigel},
  year = {2009},
  volume = {12},
  pages = {A132},
  issn = {10990062},
  doi = {10.1149/1.3125285},
  file = {/Users/shyue/Zotero/storage/CMGENZYW/2009 - Zhang et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {7}
}

@article{zhaoComprehensiveReviewLi4Ti5O12based2015,
  title = {A Comprehensive Review of {{Li4Ti5O12}}-Based Electrodes for Lithium-Ion Batteries: {{The}} Latest Advancements and Future Perspectives},
  shorttitle = {A Comprehensive Review of {{Li4Ti5O12}}-Based Electrodes for Lithium-Ion Batteries},
  author = {Zhao, Bote and Ran, Ran and Liu, Meilin and Shao, Zongping},
  year = {2015},
  month = dec,
  volume = {98},
  pages = {1--71},
  issn = {0927-796X},
  doi = {10.1016/j.mser.2015.10.001},
  abstract = {Advanced electrical energy storage technology is a game changer for a clean, sustainable, and secure energy future because efficient utilization of newable energy hinges on cost-effect and efficient energy storage. Further, the viability of many emerging technologies depends on breakthroughs in energy storage technologies, including electric vehicles (EVs) or hybrid electric vehicles (HEVs) and smart grids. Lithium-ion batteries (LIBs), a great success in the portable electronics sector, are believed also the most promising power sources for emerging technologies such as EVs and smart grids. To date, however, the existing LIBs (with LiCoOx cathode and graphite anode) are still unable to meet the strict requirements for safety, cycling stability, and rate capability. The development of advanced anode materials, which can overcome the shortcomings of graphite anode (such as formation of dendritic lithium during charge and undesirable solid electrolyte interface), is of critical importance to enhancing the cycling stability and operational safety of LIBs. Lithium titanate (Li4Ti5O12) has recently attracted considerable attentions as a potential anode material of LIBs for high power applications due to several outstanding features, including a flat charge/discharge plateaus (around 1.55V vs. Li/Li+) because of the two-phase lithium insertion/extraction mechanism and minimum chance for the formation of SEI and dendritic lithium, dramatically enhance the potential for high rate capability and safety. In addition, there is almost no volume change during the lithium insertion and extraction processes, ensuring a high cycling stability and long operational life. However, the electronic conductivity of Li4Ti5O12 is relatively low, resulting in large polarization lose, more so at higher cycling rates, and poor rate performance. Currently, considerable research efforts have been devoted to improving the performance of Li4Ti5O12 at fast charge/discharge rates, and some important progresses have been made. In this review, we first present a general overview of the structural features, thermodynamic properties, transport properties, and the electrochemical behavior of Li4Ti5O12 under typical battery operating conditions. We then provide a comprehensive review of the recent advancements made in characterization, modification, and applications of Li4Ti5O12 electrodes to LIBs, including nanostructuring, surface coating, morphological optimization, doping, and rational design of composite electrodes. Finally, we highlight the critical challenges facing us today and future perspectives for further development of Li4Ti5O12-based electrodes. It is hoped that this review may provide some useful guidelines for rational design of better electrodes for advanced LIBs.},
  file = {/Users/shyue/Zotero/storage/7ECG7SRN/Zhao et al. - 2015 - A comprehensive review of Li4Ti5O12-based electrod.pdf;/Users/shyue/Zotero/storage/7N7NSHLU/S0927796X15000856.html},
  journal = {Materials Science and Engineering: R: Reports},
  keywords = {Anode,Electrode materials,Lithium-ion battery,LiTiO,Spinel}
}

@article{zhaoDoubleExchangeCause2000,
  title = {Double Exchange and the Cause of Ferromagnetism in Doped Manganites},
  shorttitle = {Phys. {{Rev}}. {{B}}},
  author = {Zhao, Guo-meng},
  year = {2000},
  month = nov,
  volume = {62},
  pages = {11639--11643},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.62.11639},
  abstract = {The coexistence of ferromagnetism and metallic conduction in doped manganites has long been explained by a double exchange model (ferromagnetic Kondo-lattice model) in which the ferromagnetic exchange arises from the carrier hopping. We evaluate the zero-temperature spin stiffness D(0) and the Curie temperature TC on the basis of the double exchange model using the measured values of the bare bandwidth W and the Hund's rule coupling JH. The calculated D(0) and TC values are too small compared with the observed ones even without considering a strong electron-phonon coupling. We thus suggest that the ferromagnetism in doped manganites should not originate from the double exchange interaction. On the other hand, an alternative model based on the d-p exchange and a strong electron-phonon coupling can quantitatively explain the magnetoresistance and TC values.},
  file = {/Users/shyue/Zotero/storage/3SV8LMWD/2000 - Zhao - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {17}
}

@article{zhaoElectricalTransportFerromagnetic2000,
  title = {Electrical Transport in the Ferromagnetic State of Manganites: Small-Polaron Metallic Conduction at Low Temperatures.},
  author = {Zhao, G and Smolyaninova, V and Prellier, W and Keller, H},
  year = {2000},
  month = jun,
  volume = {84},
  pages = {6086--9},
  issn = {0031-9007},
  abstract = {We report measurements of the resistivity in the ferromagnetic state of epitaxial thin films of La(1-x)Ca(x)MnO3 and the low-temperature specific heat of a polycrystalline La0.8Ca0.2MnO3. The resistivity below 100 K can be well fitted by rho-rho(0) = Eomega(s)/sinh (2)(hs/ 2k(B)T) with h(omega)(s)/k(B) approximately 80 K and E being a constant. Such behavior is consistent with small-polaron coherent motion which involves a relaxation due to a soft optical phonon mode that is strongly coupled to the carriers. The specific-heat data also suggest the existence of such a phonon mode. The present results thus provide evidence for small-polaron metallic conduction in the ferromagnetic state of manganites.},
  file = {/Users/shyue/Zotero/storage/HCAZUUAM/2000 - Zhao et al. - Physical review letters.pdf},
  journal = {Physical review letters},
  number = {26 Pt 1},
  pmid = {10991130}
}

@article{zhaoGlobalLocalCurvature2016,
  title = {Global and Local Curvature in Density Functional Theory},
  author = {Zhao, Qing and Ioannidis, Efthymios I. and Kulik, Heather J.},
  year = {2016},
  volume = {145},
  pages = {054109},
  issn = {0021-9606},
  doi = {10.1063/1.4959882},
  abstract = {Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure method that necessitates the presence of a derivative discontinuity at integer electron occupation. Semi-local exchange-correlation (xc) approximations within density functional theory (DFT) fail to reproduce this behavior, giving rise to deviations from linearity with a convex global curvature that is evidence of many-electron, self-interaction error and electron delocalization. Popular functional tuning strategies focus on reproducing piecewise linearity, especially to improve predictions of optical properties. In a divergent approach, Hubbard U-augmented DFT (i.e., DFT+U) treats self-interaction errors by reducing the local curvature of the energy with respect to electron removal or addition from one localized subshell to the surrounding system. Although it has been suggested that DFT+U should simultaneously alleviate global and local curvature in the atomic limit, no detailed study on real systems has been carried out to probe the validity of this statement. In this work, we show when DFT+U should minimize deviations from linearity and demonstrate that a ``+U'' correction will never worsen the deviation from linearity of the underlying xc approximation. However, we explain varying degrees of efficiency of the approach over 27 octahedral transition metal complexes with respect to transition metal (Sc\textendash Cu) and ligand strength (CO, NH3, and H2O) and investigate select pathological cases where the delocalization error is invisible to DFT+U within an atomic projection framework. Finally, we demonstrate that the global and local curvatures represent different quantities that show opposing behavior with increasing ligand field strength, and we identify where these two may still coincide.},
  file = {/Users/shyue/Zotero/storage/ME6GW66P/2016 - Zhao, Ioannidis, Kulik - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {5}
}

@article{zhaoNovelSolGel2010,
  title = {A Novel Sol\textendash Gel Synthesis Route to {{NaVPO4F}} as Cathode Material for Hybrid Lithium Ion Batteries},
  author = {Zhao, Jianqing and He, Jianping and Ding, Xiaochun and Zhou, Jianhua and Ma, Yi'ou and Wu, Shichao and Huang, Ruiming},
  year = {2010},
  month = oct,
  volume = {195},
  pages = {6854--6859},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.04.003},
  abstract = {Sodium vanadium fluorophosphate, NaVPO4F, a cathode material for hybrid lithium ion batteries has been synthesized via a modified sol\textendash gel method followed by heat treatment. The vanadium (\cyrchar\CYRSH ) gel precursor as the reaction intermediate phase can be facilely prepared in ethanol under ambient conditions, and this synthesis considerably simplifies the conventional high-temperature fabrication of VPO4. X-ray diffraction (XRD) results indicate a phase transition of NaVPO4F from the monoclinic crystal to the tetragonal symmetry structure. Meanwhile, the scanning electron microscope (SEM) images show the obvious spatial rearrangements on the morphology of samples. The hybrid lithium ion batteries based on the tetragonal NaVPO4F exhibit an even discharge plateau at 3.6V vs. Li in the limited voltage range of 3.0\textendash 4.2 V, and the discharge capacity retention is up to 98.7\% after 100 cycles at C/4 rate. With voltage excursion to 3.0\textendash 4.5 V, the initial charge and discharge deliver the reversible storage capacity of 117.3 and 106.8mAhg-1, respectively. Furthermore, the prepared NaVPO4F has a capacity retention of 83\% after 100th cycle at 2 C rate. The electrochemical properties reveal the reversible mixed alkali ion (Li+, Na+) insertion reactions for this fluorophosphate material.},
  file = {/Users/shyue/Zotero/storage/HJPKBXKS/2010 - Zhao et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {hybrid lithium ion battery},
  number = {19}
}

@article{zhaoOrganicInorganicHybrid2016,
  title = {Organic\textendash Inorganic Hybrid Lead Halide Perovskites for Optoelectronic and Electronic Applications},
  author = {Zhao, Yixin and Zhu, Kai},
  year = {2016},
  volume = {45},
  pages = {655--689},
  issn = {0306-0012},
  doi = {10.1039/C4CS00458B},
  abstract = {Organic and inorganic hybrid perovskites (e.g., CH3NH3PbI3), with advantages of facile processing, tunable bandgaps, and superior charge-transfer properties, have emerged as a new class of revolutionary optoelectronic semiconductors promising for various applications. Perovskite solar cells constructed with a variety of configurations have demonstrated unprecedented progress in efficiency, reaching about 20\% from multiple groups after only several years of active research. A key to this success is the development of various solution-synthesis and film-deposition techniques for controlling the morphology and composition of hybrid perovskites. The rapid progress in material synthesis and device fabrication has also promoted the development of other optoelectronic applications including light-emitting diodes, photodetectors, and transistors. Both experimental and theoretical investigations on organic\textendash inorganic hybrid perovskites have enabled some critical fundamental understandings of this material system. Recent studies have also demonstrated progress in addressing the potential stability issue, which has been identified as a main challenge for future research on halide perovskites. Here, we review recent progress on hybrid perovskites including basic chemical and crystal structures, chemical synthesis of bulk/nanocrystals and thin films with their chemical and physical properties, device configurations, operation principles for various optoelectronic applications (with a focus on solar cells), and photophysics of charge-carrier dynamics. We also discuss the importance of further understanding of the fundamental properties of hybrid perovskites, especially those related to chemical and structural stabilities.},
  file = {/Users/shyue/Zotero/storage/FH8W2M6F/2016 - Zhao, Zhu - Chem. Soc. Rev.pdf},
  journal = {Chem. Soc. Rev.},
  number = {3},
  pmid = {26645733}
}

@article{zhaoRecentAdvancesSuperhard2016,
  title = {Recent {{Advances}} in {{Superhard Materials}}},
  author = {Zhao, Zhisheng and Xu, Bo and Tian, Yongjun},
  year = {2016},
  month = jul,
  volume = {46},
  pages = {383--406},
  issn = {1531-7331, 1545-4118},
  doi = {10.1146/annurev-matsci-070115-031649},
  abstract = {In superhard materials research, two topics are of central focus. One is to understand hardness microscopically and to establish hardness models with atomic parameters, which can be used to guide the design or prediction of novel superhard crystals. The other is to synthesize superhard materials with enhanced comprehensive performance (i.e., hardness, fracture toughness, and thermal stability), with the ambition of achieving materials harder than natural diamond. In this review, we present recent developments in both areas. The microscopic hardness models of covalent single crystals are introduced and further generalized to polycrystalline materials. Current research progress in novel superhard materials and nanostructuring approaches for high-performance superhard materials are discussed. We also clarify a long-standing controversy about the criterion for performing a reliable indentation hardness measurement.},
  file = {/Users/shyue/Zotero/storage/G2QYSEGL/Zhao et al. - 2016 - Recent Advances in Superhard Materials.pdf},
  journal = {Annual Review of Materials Research},
  language = {en},
  number = {1}
}

@article{zhaoReversibleBr2Br2014,
  title = {A Reversible {{Br2}}/{{Br}}- Redox Couple in the Aqueous Phase as a High-Performance Catholyte for Alkali-Ion Batteries},
  author = {Zhao, Yu and Ding, Yu and Song, Jie and Peng, Lele and Goodenough, John B. and Yu, Guihua},
  year = {2014},
  volume = {7},
  pages = {1990},
  issn = {1754-5692},
  doi = {10.1039/c4ee00407h},
  journal = {Energy \& Environmental Science},
  number = {6}
}

@article{zhaoSuperionicConductivityLithiumRich2012,
  title = {Superionic {{Conductivity}} in {{Lithium}}-{{Rich Anti}}-{{Perovskites}}.},
  author = {Zhao, Yusheng and Daemen, Luke L},
  year = {2012},
  month = jul,
  volume = {134},
  pages = {15042--7},
  issn = {1520-5126},
  doi = {10.1021/ja305709z},
  abstract = {Lithium ion batteries have shown great promise in electric energy storage for enhanced energy density, power capacity, charge-discharge rates, and cycling lifetimes. However common fluid electrolytes consisting of lithium salts dissolved in solvents are toxic, corrosive, or flammable. Solid electrolytes with superionic conductivity can avoid those shortcomings and work with a metallic lithium anode, thereby allowing much higher energy densities. Here we present a novel class of solid electrolytes with three-dimentional conducting pathways based on lithium-rich anti-perovskites with superionic conductivity of {$\sigma\backslash$}textgreater10(-3) S/cm at room temperature and activation energy of 0.2-0.3 eV. As temperature approaches the melting point, the ionic conductivity of the anti-perovskites increases to advanced superionic conductivity of {$\sigma\backslash$}textgreater10(-2) S/cm and beyond. The new crystalline materials can be readily manipulated via chemical, electronic, and structural means to boost lithium ionic transport. They can serve as high-performance solid electrolytes for superionic Li(+) conduction in electrochemistry applications.},
  file = {/Users/shyue/Zotero/storage/EYTUMEGU/2012 - Zhao, Daemen - Journal of the American Chemical Society(2).pdf;/Users/shyue/Zotero/storage/KHK9Z43U/2012 - Zhao, Daemen - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {36},
  pmid = {22849550}
}

@article{zhaoTemperatureEuDoping2017,
  title = {Temperature and {{Eu}} 2+ -{{Doping Induced Phase Selection}} in {{NaAlSiO}} 4 {{Polymorphs}} and the {{Controlled Yellow}}/{{Blue Emission}}},
  author = {Zhao, Ming and Xia, Zhiguo and Molokeev, Maxim S. and Ning, Lixin and Liu, Quanlin},
  year = {2017},
  pages = {acs.chemmater.7b02548},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b02548},
  abstract = {The union of temperature-dependent phase transition and relating structural transformation via modification of chemical compositions is of fundamental importance for the discovery of new materials or their functional properties optimization. Herein, the synthesis temperature and Eu 2+ -doping content induced phase selection and variations of the local structures in nepheline, low-carnegieite and high-carnegieite types of NaAlSiO 4 polymorphs were studied in detail. The luminescence of Eu 2+ in low-carnegieite and nepheline phases shows blue (460 nm) and yellow (540 nm) broad-band emissions, respectively, under near-ultraviolet excitation. The photoluminescence evolution can be triggered by the different synthesis temperatures in relation to the Eu 2+ -doping concentration, as corroborated by density functional theory calculations on the local coordination structures and corresponding mechanical stabilities in terms of the Debye temperature. The fabricated white light-emitting diode device with high color rendering index demonstrates that the multicolor phosphors from one system provides a new gateway for the photoluminescence tuning.},
  file = {/Users/shyue/Zotero/storage/A6CH89VW/2017 - Zhao et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{zhaoUltrahighPowerFactor2016,
  title = {Ultrahigh Power Factor and Thermoelectric Performance in Hole-Doped Single-Crystal {{SnSe}}},
  author = {Zhao, L.-D. and Tan, Gangjian and Hao, Shiqiang and He, Jiaqing and Pei, Yanling and Chi, Hang and Wang, H. and Gong, Shengkai and Xu, Huibin and Dravid, Vinayak P and Uher, Ctirad and Snyder, G Jeffrey and Wolverton, Chris and Kanatzidis, Mercouri G},
  year = {2016},
  month = jan,
  volume = {351},
  pages = {141--144},
  issn = {0036-8075},
  doi = {10.1126/science.aad3749},
  file = {/Users/shyue/Zotero/storage/4CH3777F/2016 - Zhao et al. - Science(2).pdf;/Users/shyue/Zotero/storage/NCDX9R46/2016 - Zhao et al. - Science.pdf},
  journal = {Science},
  number = {6269},
  pmid = {26612831}
}

@article{zhengAutomatedGenerationEnsemblelearned2018,
  title = {Automated Generation and Ensemble-Learned Matching of {{X}}-Ray Absorption Spectra},
  author = {Zheng, Chen and Mathew, Kiran and Chen, Chi and Chen, Yiming and Tang, Hanmei and Dozier, Alan and Kas, Joshua J. and Vila, Fernando D. and Rehr, John J. and Piper, Louis F. J. and Persson, Kristin A. and Ong, Shyue Ping},
  year = {2018},
  month = dec,
  volume = {4},
  pages = {12},
  issn = {2057-3960},
  doi = {10.1038/s41524-018-0067-x},
  abstract = {X-ray absorption spectroscopy (XAS) is a widely used materials characterization technique to determine oxidation states, coordination environment, and other local atomic structure information. Analysis of XAS relies on comparison of measured spectra to reliable reference spectra. However, existing databases of XAS spectra are highly limited both in terms of the number of reference spectra available as well as the breadth of chemistry coverage. In this work, we report the development of XASdb, a large database of computed reference XAS, and an Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra. XASdb currently hosts more than 800,000 K-edge X-ray absorption near-edge spectra (XANES) for over 40,000 materials from the open-science Materials Project database. We discuss a high-throughput automation framework for FEFF calculations, built on robust, rigorously benchmarked parameters. FEFF is a computer program uses a real-space Green's function approach to calculate X-ray absorption spectra. We will demonstrate that the ELSIE algorithm, which combines 33 weak ``learners'' comprising a set of preprocessing steps and a similarity metric, can achieve up to 84.2\% accuracy in identifying the correct oxidation state and coordination environment of a test set of 19 K-edge XANES spectra encompassing a diverse range of chemistries and crystal structures. The XASdb with the ELSIE algorithm has been integrated into a web application in the Materials Project, providing an important new public resource for the analysis of XAS to all materials researchers. Finally, the ELSIE algorithm itself has been made available as part of veidt, an open source machine-learning library for materials science.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/2AZWBSWX/2018 - Zheng et al. - npj Computational Materials(2).pdf},
  journal = {npj Computational Materials},
  keywords = {corresponding},
  number = {1}
}

@article{zhengEffectsTransitionMetalMixing2017,
  title = {Effects of {{Transition}}-{{Metal Mixing}} on {{Na Ordering}} and {{Kinetics}} in {{Layered P2 Oxides}}},
  author = {Zheng, Chen and Radhakrishnan, Balachandran and Chu, Iek-Heng and Wang, Zhenbin and Ong, Shyue Ping},
  year = {2017},
  month = jun,
  volume = {7},
  pages = {064003},
  issn = {2331-7019},
  doi = {10.1103/PhysRevApplied.7.064003},
  abstract = {Layered P2 oxides are promising cathode materials for rechargeable sodium-ion batteries. In this work, we systematically investigate the effect of transition metal (TM) mixing on Na ordering and kinetics in the NaxCo1-yMnyO2 model system using density functional theory (DFT) calculations. The DFT predicted 0K stability diagrams indicate that Co-Mn mixing reduces the energetic differences between Na orderings, which may account for the reduction of the number of phase transformations observed during cycling of mixed TM P2 layered oxides compared to single TM. Using ab initio molecular dynamics simulations and nudged elastic band calculations, we show that the TM composition at the Na(1) (face-sharing) site has a strong influence on the Na site energies, which in turns impacts the kinetics of Na diffusion towards the end of charge. By employing a site percolation model, we establish theoretical upper and lower bounds for TM concentration based on their effect on Na(1) site energies, providing a framework to rationally tune mixed TM compositions for optimal Na diffusion.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/SMM7E69U/2017 - Zheng et al. - Physical Review Applied.pdf},
  journal = {Physical Review Applied},
  keywords = {corresponding},
  number = {6}
}

@article{zhengFirstPrinciplesInvestigationsNa2MnPO4F2013,
  title = {First-{{Principles Investigations}} on the {{Na2MnPO4F}} as a {{Cathode Material}} for {{Na}}-{{Ion Batteries}}},
  author = {Zheng, Y. and Zhang, P. and Wu, S. Q. and Wen, Y. H. and Zhu, Z. Z. and Yang, Y.},
  year = {2013},
  month = apr,
  volume = {160},
  pages = {A927--A932},
  issn = {0013-4651},
  doi = {10.1149/2.127306jes},
  abstract = {A new type of polyanion-based cathode material for rechargeable Na-ion batteries has been explored recently based on Na2MnPO4F in an attempt to raise the discharge voltage and the energy density. In this work, the structural and electronic properties of crystalline NaxMnPO4F (x = 2.0, 1.5, 1.0, 0.0) have been investigated by using density functional theory (DFT) within the GGA+U framework. Two energetically stable intermediate phases, i.e., Na1.5MnPO4F and NaMnPO4F are found. Their electrochemical properties, together with those of the fully Na extracted productMnPO4F, are studied in order to analyze the Na-ion intercalation/deintercalation process. Furthermore, the average deintercalation voltages have been calculated and compared with available theoretical and experimental results.},
  file = {/Users/shyue/Zotero/storage/ZPESV3WH/2013 - Zheng et al. - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {6}
}

@article{zhengFirstprinciplesStudyNative2007,
  title = {First-Principles Study of Native Point Defects in Hafnia and Zirconia},
  author = {Zheng, J. and Ceder, Gerbrand and Maxisch, T. and Chim, W. and Choi, W.},
  year = {2007},
  month = mar,
  volume = {75},
  pages = {1--7},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.75.104112},
  file = {/Users/shyue/Zotero/storage/RSYB6SKI/2007 - Zheng et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {10}
}

@article{zhengGrainBoundaryProperties2020,
  title = {Grain {{Boundary Properties}} of {{Elemental Metals}}},
  author = {Zheng, Hui and Li, Xiang-Guo and Tran, Richard and Chen, Chi and Horton, Matthew and Winston, Donny and Persson, Kristin Aslaug and Ong, Shyue Ping},
  year = {2020},
  month = jan,
  volume = {186},
  pages = {40--49},
  issn = {13596454},
  doi = {10.1016/j.actamat.2019.12.030},
  abstract = {The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain Boundary Database (GBDB), the largest database of DFT-computed grain boundary properties to date. The database currently encompasses 327 GBs of 58 elemental metals, including 10 common twist or symmetric tilt GBs for body-centered cubic (bcc) and face-centered cubic (fcc) systems and the 7 [0001] twist GB for hexagonal close-packed (hcp) systems. In particular, we demonstrate a novel scaled-structural template approach for HT GB calculations, which reduces the computational cost of converging GB structures by a factor of \textasciitilde{} 3-6. The grain boundary energies and work of separation are rigorously validated against previous experimental and computational data. Using this large GB dataset, we develop an improved predictive model for the GB energy of different elements based on the cohesive energy and shear modulus. The open GBDB represents a significant step forward in the availability of first principles GB properties, which we believe would help guide the future design of polycrystalline materials.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/J2REDTQP/Zheng et al. - 2019 - Grain Boundary Properties of Elemental Metals.pdf},
  journal = {Acta Materialia},
  keywords = {corresponding},
  language = {en}
}

@article{zhengInterfaceEnabledIonConduction2019,
  title = {Interface-{{Enabled Ion Conduction}} in {{Li}} {\textsubscript{10}} {{GeP}} {\textsubscript{2}} {{S}} {\textsubscript{12}} \textendash{{Poly}}(Ethylene {{Oxide}}) {{Hybrid Electrolytes}}},
  author = {Zheng, Jin and Wang, Pengbo and Liu, Haoyu and Hu, Yan-Yan},
  year = {2019},
  month = feb,
  volume = {2},
  pages = {1452--1459},
  issn = {2574-0962, 2574-0962},
  doi = {10.1021/acsaem.8b02008},
  abstract = {Organic-inorganic hybrid solid electrolytes are expected to integrate the merits of both moieties for addressing the challenges in achieving fast ion conduction and high stability for energy storage applications. Li10GeP2S12 (LGPS)-poly(ethylene oxide) (PEO) (bis(trifluoromethane)sulfonimide lithium (LiTFSI)) hybrid electrolytes have been prepared, which exhibit ionic conductivities up to 0.22 mS cm-1 and good longterm cycling stability against Li-metal. High-resolution solid-state 6Li NMR is employed to examine the local structural environments of Li ions in the LGPS-PEO (LiTFSI) hybrids, which identifies Li ions from PEO (LiTFSI), in bulk LGPS, and at LGPS-PEO interfaces. Tracer-exchange Li NMR reveals that Li ions transport mainly through LGPS-PEO interfaces. The impact of LGPS and LiTFSI contents on the interface chemistry within LGPS-PEO hybrid electrolytes has been examined. The measured conductivities of LGPS-PEO hybrids positively correlate with the available Li ions at LGPS-PEO interfaces. This study provides insights for engineering interfaces in organic- inorganic hybrids to develop high-performance electrolytes for solid-state rechargeable batteries.},
  file = {/Users/shyue/Zotero/storage/BABB6Q9Y/Zheng et al. - 2019 - Interface-Enabled Ion Conduction in Li sub10su.pdf},
  journal = {ACS Applied Energy Materials},
  language = {en},
  number = {2}
}

@article{zhengLiionTransportRepresentative2017,
  title = {Li-Ion Transport in a Representative Ceramic\textendash Polymer\textendash Plasticizer Composite Electrolyte: {{Li}} {\textsubscript{7}} {{La}} {\textsubscript{3}} {{Zr}} {\textsubscript{2}} {{O}} {\textsubscript{12}} \textendash Polyethylene Oxide\textendash Tetraethylene Glycol Dimethyl Ether},
  shorttitle = {Li-Ion Transport in a Representative Ceramic\textendash Polymer\textendash Plasticizer Composite Electrolyte},
  author = {Zheng, Jin and Dang, Heather and Feng, Xuyong and Chien, Po-Hsiu and Hu, Yan-Yan},
  year = {2017},
  volume = {5},
  pages = {18457--18463},
  issn = {2050-7488, 2050-7496},
  doi = {10.1039/C7TA05832B},
  abstract = {It is determined with isotope-replacement NMR that Li ions transport               via               TEGDME-containing phases in a representative composite electrolyte LLZO\textendash PEO\textendash TEGDME.                        ,                             Ceramic\textendash polymer hybrids carry the promise of forming composite electrolytes with high ionic conductivity, good stability and compatibility with electrodes, and excellent mechanical properties that cannot be achieved with conventional ceramic or polymer ion conductors. Small molecule additives often further enhance ion conduction. This work employs a representative composite comprising a ceramic Li-ion conductor, garnet-type Li               7               La               3               Zr               2               O               12               (LLZO), a polymer Li-ion conductor, polyethylene oxide (PEO), and an additive, tetraethylene glycol dimethyl ether (TEGDME). All the Li sites in bulk LLZO, PEO, and TEGDME, and at the interfaces of PEO/LLZO, PEO/TEGDME, and LLZO/TEGDME, have been clearly identified with high-resolution Li NMR. It is determined using the               6               Li \textrightarrow{}               7               Li isotope replacement strategy that Li-ion transport in this composite occurs mainly               via               TEGDME-associated phases. Changes in the bulk and interfacial structures of the composite will likely alter Li-ion pathways and thus lead to variation in ionic conductivity. As an example, the composite structure evolves over time, which results in a decrease in active Li sites and degradation of ionic conductivity.},
  file = {/Users/shyue/Zotero/storage/RIRAZSDW/Zheng et al. - 2017 - Li-ion transport in a representative ceramic–polym.pdf},
  journal = {Journal of Materials Chemistry A},
  language = {en},
  number = {35}
}

@article{zhengLithiumIonPathway2016,
  title = {Lithium {{Ion Pathway}} within {{Li}} {\textsubscript{7}} {{La}} {\textsubscript{3}} {{Zr}} {\textsubscript{2}} {{O}} {\textsubscript{12}} -{{Polyethylene Oxide Composite Electrolytes}}},
  author = {Zheng, Jin and Tang, Mingxue and Hu, Yan-Yan},
  year = {2016},
  month = sep,
  volume = {55},
  pages = {12538--12542},
  issn = {14337851},
  doi = {10.1002/anie.201607539},
  abstract = {Polymer\textendash ceramic composite electrolytes are emerging as a promising solution to deliver high ionic conductivity, optimal mechanical properties, and good safety for developing high-performance all-solid-state rechargeable batteries. Composite electrolytes have been prepared with cubic-phase Li7La3Zr2O12 (LLZO) garnet and polyethylene oxide (PEO) and employed in symmetric lithium battery cells. By combining selective isotope labeling and high-resolution solid-state Li NMR, we are able to track Li ion pathways within LLZOPEO composite electrolytes by monitoring the replacement of 7Li in the composite electrolyte by 6Li from the 6Li metal electrodes during battery cycling. We have provided the first experimental evidence to show that Li ions favor the pathway through the LLZO ceramic phase instead of the PEO-LLZO interface or PEO. This approach can be widely applied to study ion pathways in ionic conductors and to provide useful insights for developing composite materials for energy storage and harvesting.},
  file = {/Users/shyue/Zotero/storage/RN9MNTQJ/2016 - Zheng, Tang, Hu - Angewandte Chemie International Edition.pdf;/Users/shyue/Zotero/storage/S5KSKRJB/Zheng et al. - 2016 - Lithium Ion Pathway within Li sub7sub La sub.pdf},
  journal = {Angewandte Chemie International Edition},
  keywords = {6,7Li NMR,diffusion pathways,isotope labeling,lithium ion batteries,solid-state electrolytes},
  language = {en},
  number = {40},
  pmid = {27611222}
}

@article{zhengNewInsightsCompositional2018,
  title = {New {{Insights}} into the {{Compositional Dependence}} of {{Li}}-{{Ion Transport}} in {{Polymer}}\textendash{{Ceramic Composite Electrolytes}}},
  author = {Zheng, Jin and Hu, Yan-Yan},
  year = {2018},
  month = jan,
  volume = {10},
  pages = {4113--4120},
  issn = {1944-8244, 1944-8252},
  doi = {10.1021/acsami.7b17301},
  abstract = {Composite electrolytes are widely studied for their potential in realizing improved ionic conductivity and electrochemical stability. Understanding the complex mechanisms of ion transport within composites is critical for effectively designing high-performance solid electrolytes. This study examines the compositional dependence of the three determining factors for ionic conductivity, including ion mobility, ion transport pathways, and active ion concentration. The results show that with increase in the fraction of ceramic Li7La3Zr2O12 (LLZO) phase in the LLZO-poly(ethylene oxide) composites, ion mobility decreases, ion transport pathways transit from polymer to ceramic routes, and the active ion concentration increases. These changes in ion mobility, transport pathways, and concentration collectively explain the observed trend of ionic conductivity in composite electrolytes. Liquid additives alter ion transport pathways and increase ion mobility, thus enhancing ionic conductivity significantly. It is also found that a higher content of LLZO leads to improved electrochemical stability of composite electrolytes. This study provides insight into the recurring observations of compositional dependence of ionic conductivity in current composite electrolytes and pinpoints the intrinsic limitations of composite electrolytes in achieving fast ion conduction.},
  file = {/Users/shyue/Zotero/storage/QPAHBSI2/Zheng and Hu - 2018 - New Insights into the Compositional Dependence of .pdf},
  journal = {ACS Applied Materials \& Interfaces},
  language = {en},
  number = {4}
}

@article{zhengRandomForestModels2020,
  title = {Random {{Forest Models}} for {{Accurate Identification}} of {{Coordination Environments}} from {{X}}-{{Ray Absorption Near}}-{{Edge Structure}}},
  author = {Zheng, Chen and Chen, Chi and Chen, Yiming and Ong, Shyue Ping},
  year = {2020},
  month = apr,
  pages = {100013},
  issn = {26663899},
  doi = {10.1016/j.patter.2020.100013},
  abstract = {Analyzing coordination environments using X-ray absorption spectroscopy has broad applications in solid-state physics and material chemistry. Here, we show that random forest models trained on 190,000 K-edge X-ray absorption near-edge structure (XANES) spectra can identify the main atomic coordination environment with a high accuracy of 85.4\% and all associated coordination environments with a high Jaccard score of 81.8\% for 33 cation elements in oxides, significantly outperforming other machine-learning models. In a departure from prior works, the coordination environment is described as a distribution over 25 distinct coordination motifs with coordination numbers ranging from 1 to 12. More importantly, we show that the random forest models can be used to predict coordination environments from experimental K-edge XANES with minimal loss in accuracy. A drop-variable feature importance analysis highlights the key roles that the pre-edge and main-peak regions play in coordination environment identification.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/7TG6PWU4/Zheng et al. - 2020 - Random Forest Models for Accurate Identification o.pdf},
  journal = {Patterns},
  keywords = {corresponding},
  language = {en}
}

@article{zhengRoleZrStrengthening2018,
  title = {Role of {{Zr}} in Strengthening {{MoSi2}} from Density Functional Theory Calculations},
  author = {Zheng, Hui and Tran, Richard and Li, Xiang-Guo and Radhakrishnan, Balachandran and Ong, Shyue Ping},
  year = {2018},
  month = dec,
  volume = {145},
  pages = {470--476},
  issn = {13596454},
  doi = {10.1016/j.actamat.2017.12.017},
  abstract = {MoSi2 is an important intermetallic with excellent oxidation resistance at high temperatures above 1000 \textdegree C. However, its application at lower temperatures is limited by oxygen embrittlement, a phenomenon known as ``pesting''. In this work, we comprehensively investigate the role of Zr in mitigating pesting in MoSi2 using density functional theory calculations. We show that Zr dopants reduce the embrittling effects of oxygen interstitials at MoSi2 grain boundaries by being a charge donor to oxygen. However, a more substantial effect is observed when Zr is present as a secondary getter nanoparticle phase. Oxygen interstitials have a strong thermodynamic driving force to migrate the Zr subsurface at the Zr/MoSi2 interface, and the work of separation of the clean and oxygen-contaminated Zr/MoSi2 interfaces are much higher than that of MoSi2 grain boundaries. Finally, we present an efficient screening approach to identify other potential getter elements using simple thermodynamic descriptors, which can be extended to other alloy systems of interest. These findings provide crucial fundamental insights and further avenues to optimize Mo and other alloys.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/4RVX33JU/2018 - Zheng et al. - Acta Materialia.pdf},
  journal = {Acta Materialia},
  keywords = {corresponding}
}

@article{zhengStructuralChemicalEvolution2015,
  title = {Structural and {{Chemical Evolution}} of {{Li}}- and {{Mn}}-Rich {{Layered Cathode Material Structural}} and {{Chemical Evolution}} of {{Li}}- and {{Mn}}-Rich {{Layered Cath}}- Ode {{Material}}},
  author = {Zheng, Jianming and Xu, Pinghong and Gu, Meng and Xiao, Jie and Nigel, D and Yan, Pengfei and Wang, Chongmin and Zhang, Ji-guang and Zheng, Jianming and Xu, Pinghong and Gu, Meng and Xiao, Jie and Browning, Nigel D and Yan, Pengfei},
  year = {2015},
  doi = {10.1021/cm5045978},
  file = {/Users/shyue/Zotero/storage/CYTNC2F2/2015 - Zheng et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{zhengTheoreticalEnergyDensities2010,
  title = {The {{Theoretical Energy Densities}} of {{Dual}}-{{Electrolytes Rechargeable Li}}-{{Air}} and {{Li}}-{{Air Flow Batteries}}},
  author = {Zheng, J P and Andrei, P and Hendrickson, M and Plichta, E J},
  year = {2010},
  pages = {43--46},
  doi = {10.1149/1.3515330},
  file = {/Users/shyue/Zotero/storage/GRWV9HND/2010 - Zheng et al. - Unknown.pdf}
}

@article{zhi-mingPreparationNaVPO2007,
  title = {Preparation of {{NaV}} 1 - x {{Al}} x {{PO}} 4 {{F}} Cathode Materials for Application of Sodium-Ion Battery},
  author = {{Zhi-ming}, L I U and {Xian-you}, Wang and Ying, Wang},
  year = {2007},
  pages = {2--6},
  file = {/Users/shyue/Zotero/storage/LRL2MD4G/2007 - Zhi-ming, Xian-you, Ying - System.pdf},
  journal = {System},
  keywords = {capacity retention,cathode materials,cycle performance,sodium ion battery},
  number = {50472080}
}

@article{zhongAcceleratedDiscoveryCO22020,
  title = {Accelerated Discovery of {{CO2}} Electrocatalysts Using Active Machine Learning},
  author = {Zhong, Miao and Tran, Kevin and Min, Yimeng and Wang, Chuanhao and Wang, Ziyun and Dinh, Cao-Thang and De Luna, Phil and Yu, Zongqian and Rasouli, Armin Sedighian and Brodersen, Peter and Sun, Song and Voznyy, Oleksandr and Tan, Chih-Shan and Askerka, Mikhail and Che, Fanglin and Liu, Min and Seifitokaldani, Ali and Pang, Yuanjie and Lo, Shen-Chuan and Ip, Alexander and Ulissi, Zachary and Sargent, Edward H.},
  year = {2020},
  month = may,
  volume = {581},
  pages = {178--183},
  issn = {0028-0836, 1476-4687},
  doi = {10.1038/s41586-020-2242-8},
  file = {/Users/shyue/Zotero/storage/JNABUP35/Zhong et al. - 2020 - Accelerated discovery of CO2 electrocatalysts usin.pdf},
  journal = {Nature},
  language = {en},
  number = {7807}
}

@article{zhou2DMatPediaOpenComputational2019,
  title = {{{2DMatPedia}}, an Open Computational Database of Two-Dimensional Materials from Top-down and Bottom-up Approaches},
  author = {Zhou, Jun and Shen, Lei and Costa, Miguel Dias and Persson, Kristin A. and Ong, Shyue Ping and Huck, Patrick and Lu, Yunhao and Ma, Xiaoyang and Chen, Yiming and Tang, Hanmei and Feng, Yuan Ping},
  year = {2019},
  month = dec,
  volume = {6},
  pages = {86},
  issn = {2052-4463},
  doi = {10.1038/s41597-019-0097-3},
  abstract = {Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of many studies. Here, we present a large dataset of 2D materials, with more than 6,000 monolayer structures, obtained from both top-down and bottom-up discovery procedures. First, we screened all bulk materials in the database of Materials Project for layered structures by a topology-based algorithm and theoretically exfoliated them into monolayers. Then, we generated new 2D materials by chemical substitution of elements in known 2D materials by others from the same group in the periodic table. The structural, electronic and energetic properties of these 2D materials are consistently calculated, to provide a starting point for further material screening, data mining, data analysis and artificial intelligence applications. We present the details of computational methodology, data record and technical validation of our publicly available data (http:// www.2dmatpedia.org/).},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/6EZSBEIJ/Zhou et al. - 2019 - 2DMatPedia, an open computational database of two-.pdf},
  journal = {Scientific Data},
  language = {en},
  number = {1}
}

@article{zhouCompliantSubstrateEpitaxy2016,
  title = {Compliant Substrate Epitaxy: {{Au}} on \textbackslash textlessmath\textbackslash textgreater \textbackslash textlessmsub\textbackslash textgreater \textbackslash textlessmi\textbackslash{{textgreaterMoS}}\textbackslash textless/Mi\textbackslash textgreater \textbackslash textlessmn\textbackslash textgreater2\textbackslash textless/Mn\textbackslash textgreater \textbackslash textless/Msub\textbackslash textgreater \textbackslash textless/Math\textbackslash textgreater},
  author = {Zhou, Yuzhi and Kiriya, Daisuke and Haller, E. E. and Ager, Joel W. and Javey, Ali and Chrzan, D. C.},
  year = {2016},
  month = feb,
  volume = {93},
  pages = {054106},
  issn = {2469-9950},
  doi = {10.1103/PhysRevB.93.054106},
  abstract = {\textcopyright{} 2016 American Physical Society.A theory for the epitaxial growth of Au on MoS2 is developed and analyzed. The theory combines continuum linear elasticity theory with density functional theory to analyze epitaxial growth in this system. It is demonstrated that if one accounts for interfacial energies and strains, the presence of misfit dislocations, and the compliance of the MoS2 substrate, the experimentally observed growth orientation is favored despite the fact that it represents a larger elastic mismatch than two competing structures. The stability of the experimentally preferred orientation is attributed to the formation of a large number of strong Au-S bonds, and it is noted that this strong bond may serve as a means to exfoliate and transfer large single layers sheets of MoS2, as well as to engineer strain within single layers of MoS2. The potential for using a van der Waals-bonded layered material as a compliant substrate for applications in 2D electronic devices and epitaxial thin film growth is discussed.},
  journal = {Physical Review B},
  number = {5}
}

@article{zhouConfigurationalElectronicEntropy2006,
  title = {Configurational {{Electronic Entropy}} and the {{Phase Diagram}} of {{Mixed}}-{{Valence Oxides}}: {{The Case}} of {{Li}}\_{{xFePO}}\_4},
  author = {Zhou, Fei and Maxisch, Thomas and Ceder, Gerbrand},
  year = {2006},
  month = oct,
  volume = {97},
  pages = {155704},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.97.155704},
  file = {/Users/shyue/Zotero/storage/HS7W2QGB/2006 - Zhou, Maxisch, Ceder - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {15}
}

@article{zhouElectronicStructureBand2004,
  title = {The Electronic Structure and Band Gap of {{LiFePO}}\_4 and {{LiMnPO}}\_4},
  author = {Zhou, Fei and Kang, K and Ceder, Gerbrand and Maxisch, T and Morgan, D},
  year = {2004},
  volume = {132},
  pages = {181--186},
  issn = {00381098},
  doi = {10.1016/j.ssc.2004.07.055},
  file = {/Users/shyue/Zotero/storage/I6RBXRFA/2004 - Zhou et al. - Solid State Communications.pdf},
  journal = {Solid State Communications},
  keywords = {a,band gap,d,diffuse re ectance spectroscopy,e,electronic structure,olivine},
  number = {3-4}
}

@article{zhouFirstprinciplesPredictionRedox2004,
  title = {First-Principles Prediction of Redox Potentials in Transition-Metal Compounds with {{LDA}}+{{U}}},
  author = {Zhou, Fei and Cococcioni, M. and Marianetti, C. A. and Morgan, D. and Ceder, Gerbrand},
  year = {2004},
  month = dec,
  volume = {70},
  pages = {235121},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.70.235121},
  file = {/Users/shyue/Zotero/storage/KNLRGYUT/2004 - Zhou et al. - Physical Review B.pdf},
  journal = {Physical Review B}
}

@article{zhouGeneralTrendsElectronic2015,
  title = {General {{Trends}} in {{Electronic Structure}}, {{Stability}}, {{Chemical Bonding}} and {{Mechanical Properties}} of {{Ultrahigh Temperature Ceramics TMB2}}({{TM}}=transition Metal)},
  author = {Zhou, Yanchun and Xiang, Huimin and Feng, Zhihai and Li, Zhongping},
  year = {2015},
  volume = {31},
  pages = {285--294},
  issn = {10050302},
  doi = {10.1016/j.jmst.2014.09.014},
  abstract = {The electronic structure, stability, chemical bonding and mechanical properties of 3d, 4d and 5d transition metal diboride TMB2were investigated using first-principles calculations based on density functional theory. All the primary chemical bonds, i.e., metallic, ionic and covalent have contributions to the bonding of TMB2. The number of valence electrons of transition metals or the valence electron concentration (VEC) of TMB2has strong effects on the lattice parameters, stability and mechanical properties of TMB2. Both lattice constants a and c decrease with VEC, but c decreases faster than a, which is attributed to the enhanced TM d-B p (sp2) bonding. Bulk modulus B of TMB2increases continuously with VEC due to the enhanced TM d-B p (sp2) and TM dd bonding. Shear modulus G increases with VEC, reaching a maximum at VEC=3.33, and then decreases with further increase of VEC. YB2and MnB2have low Young's modulus and are predicted to have good thermal shock resistance. According to Pugh's criterion (G/B\textbackslash textless0.571), MnB2, MoB2and WB2are predicted as ductile or damage tolerant ultrahigh temperature ceramics (UHTCs).},
  file = {/Users/shyue/Zotero/storage/WNUGUF4J/2015 - Zhou et al. - Journal of Materials Science and Technology.pdf},
  journal = {Journal of Materials Science and Technology},
  keywords = {Chemical bonding,Electronic structure,Mechanical properties,Transition metal diborides,Ultrahigh temperature ceramics},
  number = {3}
}

@article{zhouHighpressureStrengtheningUltrafinegrained2020,
  title = {High-Pressure Strengthening in Ultrafine-Grained Metals},
  author = {Zhou, Xiaoling and Feng, Zongqiang and Zhu, Linli and Xu, Jianing and Miyagi, Lowell and Dong, Hongliang and Sheng, Hongwei and Wang, Yanju and Li, Quan and Ma, Yanming and Zhang, Hengzhong and Yan, Jinyuan and Tamura, Nobumichi and Kunz, Martin and Lutker, Katie and Huang, Tianlin and Hughes, Darcy A. and Huang, Xiaoxu and Chen, Bin},
  year = {2020},
  month = feb,
  issn = {0028-0836, 1476-4687},
  doi = {10.1038/s41586-020-2036-z},
  file = {/Users/shyue/Zotero/storage/GLXX36DI/Zhou et al. - 2020 - High-pressure strengthening in ultrafine-grained m.pdf},
  journal = {Nature},
  language = {en}
}

@article{zhouHighRateChargingInduced2016,
  title = {High-{{Rate Charging Induced Intermediate Phases}} and {{Structural Changes}} of {{Layer}}-{{Structured Cathode}} for {{Lithium}}-{{Ion Batteries}}},
  author = {Zhou, Yong-ning and Yue, Ji-li and Hu, Enyuan and Li, Hong and Gu, Lin and Nam, Kyung-wan and Bak, Seong-min and Yu, Xiqian and Liu, Jue and Bai, Jianming and Dooryhee, Eric and Fu, Zheng-Wen and Yang, Xiao-Qing},
  year = {2016},
  month = aug,
  volume = {201600597},
  pages = {1600597},
  issn = {16146832},
  doi = {10.1002/aenm.201600597},
  file = {/Users/shyue/Zotero/storage/LIJNHK7C/2016 - Zhou et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{zhouInfluenceRotationalDistortions2016,
  title = {Influence of {{Rotational Distortions}} on {{Li}} + - and {{Na}} + -{{Intercalation}} in {{Anti}}-{{NASICON Fe}} 2 ({{MoO}} 4 ) 3},
  author = {Zhou, Shiliang and Barim, G{\"o}zde and Morgan, Benjamin J. and Melot, Brent C. and Brutchey, Richard L.},
  year = {2016},
  month = jun,
  volume = {28},
  pages = {4492--4500},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b01806},
  file = {/Users/shyue/Zotero/storage/3IIH2GEH/2016 - Zhou et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {12}
}

@article{zhouInterfaceEngineeringHighly2014,
  title = {Interface Engineering of Highly Efficient Perovskite Solar Cells},
  author = {Zhou, H. and Chen, Q. and Li, G. and Luo, S. and Song, T.-b. and Duan, H.-S. and Hong, Z. and You, J. and Liu, Y. and Yang, Y.},
  year = {2014},
  volume = {345},
  pages = {542--546},
  issn = {0036-8075},
  doi = {10.1126/science.1254050},
  abstract = {Advancing perovskite solar cell technologies toward their theoretical power conversion efficiency (PCE) requires delicate control over the carrier dynamics throughout the entire device. By controlling the formation of the perovskite layer and careful choices of other materials, we suppressed carrier recombination in the absorber, facilitated carrier injection into the carrier transport layers, and maintained good carrier extraction at the electrodes. When measured via reverse bias scan, cell PCE is typically boosted to 16.6\% on average, with the highest efficiency of {$\sim$}19.3\% in a planar geometry without antireflective coating. The fabrication of our perovskite solar cells was conducted in air and from solution at low temperatures, which should simplify manufacturing of large-area perovskite devices that are inexpensive and perform at high levels.},
  journal = {Science},
  number = {6196},
  pmid = {25082698}
}

@article{zhouLatticeAnharmonicityThermal2014,
  title = {Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations},
  author = {Zhou, Fei and Nielson, Weston and Xia, Yi and Ozolin{\v s}, Vidvuds},
  year = {2014},
  volume = {185501},
  pages = {1--15},
  issn = {10797114},
  doi = {10.1103/PhysRevLett.113.185501},
  file = {/Users/shyue/Zotero/storage/ICXM8H6W/2014 - Zhou et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {October}
}

@article{zhouLearningAtomsMaterials2018,
  title = {Learning Atoms for Materials Discovery},
  author = {Zhou, Quan and Tang, Peizhe and Liu, Shenxiu and Pan, Jinbo and Yan, Qimin and Zhang, Shou-Cheng},
  year = {2018},
  month = jun,
  pages = {201801181},
  issn = {0027-8424},
  doi = {10.1073/pnas.1801181115},
  abstract = {Exciting advances have been made in artificial intelligence (AI) during recent decades. Among them, applications of machine learning (ML) and deep learning techniques brought human-competitive performances in various tasks of fields, including image recognition, speech recognition, and natural language understanding. Even in Go, the ancient game of profound com-plexity, the AI player has already beat human world champions convincingly with and without learning from the human. In this work, we show that our unsupervised machines (Atom2Vec) can learn the basic properties of atoms by themselves from the exten-sive database of known compounds and materials. These learned properties are represented in terms of high-dimensional vectors, and clustering of atoms in vector space classifies them into mean-ingful groups consistent with human knowledge. We use the atom vectors as basic input units for neural networks and other ML models designed and trained to predict materials properties, which demonstrate significant accuracy. atomism | machine learning | materials discovery T he past 20 y witnessed the accumulation of an unprecedent-edly massive amount of data in materials science via both experimental explorations and numerical simulations (1\textendash 5). The huge datasets not only enable but also call for data-based sta-tistical approaches. As a result, a new paradigm has emerged which aims to harness artificial intelligence (AI) and machine-learning (ML) techniques (6\textendash 10) to assist materials research and discovery. Several initial attempts have been made along this path (11\textendash 16). Most of them learned maps from materi-als information (input) to materials properties (output) based on known materials samples. The input or feature of materials involves descriptors of constituents: Certain physical or chem-ical attributes of atoms are taken, depending on the materials property under prediction (11, 14, 17). Despite the success so far, these works heavily rely on researchers' wise selection of relevant descriptors; thus the degree of intelligence is still very limited from a theoretical perspective. And practically, extra computations are usually unavoidable for machines to interpret such atom descriptors which are in the form of abstract human knowledge. To create a higher level of AI and to overcome the practi-cal limitation, we propose Atom2Vec in this paper, which lets machines learn their own knowledge about atoms from data. Atom2Vec considers only existence of compounds in a materials database, without reference to any specific property of materials. This massive dataset is leveraged for a learning feature in mate-rials science in an unsupervised manner (18\textendash 23). Because of the absence of materials property labels, Atom2Vec is naturally pre-vented from being biased to one certain aspect. As a result, the learned knowledge can yield complete and universal descriptions of atoms in principle, as long as the dataset is sufficiently large and representative. Atom2Vec follows the core idea that prop-erties of an atom can be inferred from the environments it lives in, which is similar to the distributional hypothesis in linguistics (24). In a compound, each atom can be selected as a target type, while the environment refers to all remaining atoms together with their positions relative to the target atom. Intuitively, similar atoms tend to appear in similar environments, which allows our Atom2Vec to extract knowledge from the associations between atoms and environments and then represent it in a vector form as discussed in the following.},
  file = {/Users/shyue/Zotero/storage/4RY5RFZF/2018 - Zhou et al. - Proceedings of the National Academy of Sciences.pdf},
  journal = {Proceedings of the National Academy of Sciences},
  pmid = {29946023}
}

@article{zhouLiIntercalationPotential2004,
  title = {The {{Li}} Intercalation Potential of {{LiMPO4}} and {{LiMSiO4}} Olivines with {{M}} = {{Fe}}, {{Mn}}, {{Co}}, {{Ni}}},
  author = {Zhou, Fei and Cococcioni, M and Kang, K and Ceder, Gerbrand},
  year = {2004},
  volume = {6},
  pages = {1144--1148},
  issn = {1388-2481},
  abstract = {The Li intercalation potential of \{LiMPO4\} and \{LiMSiO4\} compounds with M = Fe, Mn, Co and Ni is computed with the \{GGA\} + U method. It is found that this approach is considerably more accurate than standard \{LDA\} or \{GGA\} methods. The calculated potentials for \{LiFePO4,\} \{LiMnPO4\} and \{LiCoPO4\} agree to within 0.1 V with experimental results. The \{LiNiPO4\} potential is predicted to be above 5 V. The potentials of the silicate materials are all found to be rather high, but \{LiFeSiO4\} and \{LiCoSiO4\} have negligible volume change upon Li extraction. \{(C)\} 2004 Elsevier \{B.V.\} All rights reserved.},
  file = {/Users/shyue/Zotero/storage/6JKVGZ42/2004 - Zhou et al. - Electrochem. Commun.pdf},
  journal = {Electrochem. Commun.}
}

@article{zhouLowDimensionalOrganicTin2017,
  title = {Low-{{Dimensional Organic Tin Bromide Perovskites}} and {{Their Photoinduced Structural Transformation}}},
  author = {Zhou, Chenkun and Tian, Yu and Wang, Mingchao and Rose, Alyssa and Besara, Tiglet and Doyle, Nicholas K. and Yuan, Zhao and Wang, Jamie C. and Clark, Ronald and Hu, Yanyan and Siegrist, Theo and Lin, Shangchao and Ma, Biwu},
  year = {2017},
  month = jul,
  volume = {56},
  pages = {9018--9022},
  issn = {14337851},
  doi = {10.1002/anie.201702825},
  file = {/Users/shyue/Zotero/storage/XAT2ZI4E/Zhou et al. - 2017 - Low-Dimensional Organic Tin Bromide Perovskites an.pdf},
  journal = {Angewandte Chemie International Edition},
  language = {en},
  number = {31}
}

@phdthesis{zhouModelsTransitionMetal2006,
  title = {Models for Transition Metal Oxides and for Protein Design},
  author = {Zhou, Fei},
  year = {2006},
  file = {/Users/shyue/Zotero/storage/MAZRQPI6/2006 - Zhou - Unknown.pdf},
  school = {Massachusetts Institute of Technology},
  type = {Thesis}
}

@article{zhouObservingCrystalNucleation2019,
  title = {Observing Crystal Nucleation in Four Dimensions Using Atomic Electron Tomography},
  author = {Zhou, Jihan and Yang, Yongsoo and Yang, Yao and Kim, Dennis S. and Yuan, Andrew and Tian, Xuezeng and Ophus, Colin and Sun, Fan and Schmid, Andreas K. and Nathanson, Michael and Heinz, Hendrik and An, Qi and Zeng, Hao and Ercius, Peter and Miao, Jianwei},
  year = {2019},
  month = jun,
  volume = {570},
  pages = {500},
  issn = {1476-4687},
  doi = {10.1038/s41586-019-1317-x},
  abstract = {Atomic electron tomography captures crystal nucleation in four dimensions in FePt nanoparticles, with the observed early-stage nucleation not consistent with classical nucleation theory.},
  copyright = {2019 The Author(s), under exclusive licence to Springer Nature Limited},
  file = {/Users/shyue/Zotero/storage/2XLA29UP/Zhou et al. - 2019 - Observing crystal nucleation in four dimensions us.pdf;/Users/shyue/Zotero/storage/Q78WE6JX/s41586-019-1317-x.html},
  journal = {Nature},
  language = {En},
  number = {7762}
}

@article{zhouObtainingCorrectOrbital2009,
  title = {Obtaining Correct Orbital Ground States in f -Electron Systems Using a Nonspherical Self-Interaction-Corrected {{LDA}}+{{U}} Method},
  author = {Zhou, Fei and Ozoli{\c n}{\v s}, V.},
  year = {2009},
  month = sep,
  volume = {80},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.80.125127},
  journal = {Physical Review B},
  number = {12}
}

@article{zhouPhaseSeparationLi2004,
  title = {Phase Separation in {{Li}}\_{{xFePO}}\_4 Induced by Correlation Effects},
  author = {Zhou, Fei and Marianetti, C A and Cococcioni, M and Morgan, D and Ceder, Gerbrand},
  year = {2004},
  month = may,
  volume = {69},
  pages = {201101},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.69.201101},
  file = {/Users/shyue/Zotero/storage/E3TEIP5G/2004 - Zhou et al. - Physical Review B(2).pdf},
  journal = {Physical Review B}
}

@article{zhouPhaseTransitionBehavior2013,
  title = {Phase Transition Behavior of {{NaCrO2}} during Sodium Extraction Studied by Synchrotron-Based {{X}}-Ray Diffraction and Absorption Spectroscopy},
  author = {Zhou, Yong-Ning and Ding, Jing-Jing and Nam, Kyung-Wan and Yu, Xiqian and Bak, Seong-Min and Hu, Enyuan and Liu, Jue and Bai, Jianming and Li, Hong and Fu, Zheng-Wen and Yang, Xiao-Qing},
  year = {2013},
  volume = {1},
  pages = {11130--11134},
  issn = {2050-7488},
  doi = {10.1039/c3ta12282d},
  file = {/Users/shyue/Zotero/storage/REQ9NDBS/2013 - Zhou et al. - Journal of Materials Chemistry A.pdf},
  journal = {Journal of Materials Chemistry A},
  number = {37}
}

@article{zhouPhysicalElectrochemicalProperties2008,
  title = {Physical and {{Electrochemical Properties}} of {{N}}-{{Alkyl}}-{{N}}-Methylpyrrolidinium {{Bis}}(Fluorosulfonyl)Imide {{Ionic Liquids}}: {{PY13 FSI}} and {{PY14 FSI}}},
  author = {Zhou, Qian and Henderson, Wesley A and Appetecchi, Giovanni B and Montanino, Maria and Passerini, Stefano},
  year = {2008},
  volume = {112},
  pages = {13577--13580},
  doi = {10.1021/jp805419f},
  file = {/Users/shyue/Zotero/storage/H99542L8/2008 - Zhou et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{zhouRoomTemperatureCrystallizationHybridPerovskite2015,
  title = {Room-{{Temperature Crystallization}} of {{Hybrid}}-{{Perovskite Thin Films}} via {{Solvent}}-{{Solvent Extraction}} for {{High}}-{{Performance Solar Cells}}},
  author = {Zhou, Yuanyuan and Yang, Mengjin and Wu, Wenwen and Vasiliev, Alexander L. and Zhu, Kai and Padture, Nitin P},
  year = {2015},
  volume = {3},
  pages = {8178--8184},
  issn = {2050-7488},
  doi = {10.1039/C5TA00477B},
  journal = {J. Mater. Chem. A}
}

@article{zhouWhatLimitsCapacity2019,
  title = {What {{Limits}} the {{Capacity}} of {{Layered Oxide Cathodes}} in {{Lithium Batteries}}?},
  author = {Zhou, Hui and Xin, Fengxia and Pei, Ben and Whittingham, M. Stanley},
  year = {2019},
  month = aug,
  volume = {4},
  pages = {1902--1906},
  issn = {2380-8195, 2380-8195},
  doi = {10.1021/acsenergylett.9b01236},
  file = {/Users/shyue/Zotero/storage/WXUTTJHA/Zhou et al. - 2019 - What Limits the Capacity of Layered Oxide Cathodes.pdf},
  journal = {ACS Energy Letters},
  language = {en},
  number = {8}
}

@article{zhuangElasticThermodynamicProperties2016,
  title = {Elastic and {{Thermodynamic Properties}} of {{Complex Mg}}-{{Al Intermetallic Compounds}} via {{Orbital}}-{{Free Density Functional Theory}}},
  author = {Zhuang, Houlong and Chen, Mohan and Carter, Emily A.},
  year = {2016},
  volume = {5},
  pages = {064021},
  issn = {2331-7019},
  doi = {10.1103/PhysRevApplied.5.064021},
  file = {/Users/shyue/Zotero/storage/J3TULWZK/2016 - Zhuang, Chen, Carter - Physical Review Applied.pdf},
  journal = {Physical Review Applied},
  number = {6}
}

@article{zhuangPossibleMagneticGround1998,
  title = {Possible Magnetic Ground State in the Perovskite {{SrCoO3}}},
  author = {Zhuang, Min and Zhang, Weiyi and Hu, An and Ming, Naiben},
  year = {1998},
  month = jun,
  volume = {57},
  pages = {13655--13659},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.57.13655},
  abstract = {The magnetic ground state of cobalt perovskite SrCoO3 is under much debate at present due to its complex magnetic properties. To shed further light on this issue we have studied various magnetic structures of enlarged double cells. The calculation is carried out self-consistently within the unrestricted Hartree-Fock approximation and the real-space recursion method. Our results show that the magnetic ground state mainly depends on the competition between the crystal field strength Dq and Hund's coupling j. For a fixed j, it can be either the intermediate-spin state (t2g 4 eg 1 ), the low-spin\textendash intermediate-spin ferromagnetically and charge-ordered state (t2g 5 eg 0 -t2g 4 eg 1 -FM!, or the low-spin state (t2g 5 eg 0 ) as Dq increases. However, the intermediate-spin state is the most probable candidate for the magnetic ground state in view of the experimental photoemission spectra and magnetic moment.},
  file = {/Users/shyue/Zotero/storage/BEMJCZLE/1998 - Zhuang et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {21}
}

@article{zhuBandStructureEngineering2014,
  title = {Band Structure Engineering through Orbital Interaction for Enhanced Thermoelectric Power Factor},
  author = {Zhu, Hong and Sun, Wenhao and Armiento, Rickard and Lazic, Predrag and Ceder, Gerbrand},
  year = {2014},
  month = feb,
  volume = {104},
  pages = {082107},
  issn = {0003-6951},
  doi = {10.1063/1.4866861},
  file = {/Users/shyue/Zotero/storage/NBVMSI6D/2014 - Zhu et al. - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters},
  number = {8}
}

@article{zhuBondingStructureReconstructed2012,
  title = {Bonding and Structure of a Reconstructed (001) Surface of {{SrTiO3}} from {{TEM}}},
  author = {Zhu, Guo-zhen and Radtke, Guillaume and a. Botton, Gianluigi},
  year = {2012},
  month = oct,
  volume = {490},
  pages = {384--387},
  issn = {0028-0836},
  doi = {10.1038/nature11563},
  abstract = {The determination of the atomic structure and the retrieval of information about reconstruction and bonding of metal oxide surfaces is challenging owing to the highly defective structure and insulating properties of these surfaces. Transmission electron microscopy (TEM) offers extremely high spatial resolution (less than one a\r{}ngstro\textasciidieresis m) and the ability to provide systematic information from both real and reciprocal space. However, very few TEM studies1\textendash 3 have been carried out on surfaces because the information from the bulk dominates the very weak signals originating from surfaces. Here we report an experimental approach to extract surface information effectively from a thickness series of electron energy-loss spectra containing different weights of surface signals, using a wedge-shaped sample. Using the (001) surface of the technologically important compound strontium titanate, SrTiO3 (refs 4\textendash 6), as a model system for validation, our method shows that surface spectra are sensitive to the atomic reconstruction and indicate bonding and crystal-field changes surrounding the surface Ti cations. Very good agreement can be achieved between the experimental surface spectra and crystal-field multiplet calculations based on the proposed atomic surface structure optimized by density functional calculations3. The distorted TiO62x units indicated by the proposedmodel can be viewed directly in our high-resolution scanning TEM images. We suggest that this approach be used as a general method to extract valuable spectroscopic information from surface atoms in parallel with high-resolution images in TEM.},
  file = {/Users/shyue/Zotero/storage/I793XJKW/2012 - Zhu, Radtke, Botton - Nature.pdf},
  journal = {Nature},
  number = {7420}
}

@article{zhuEvolutionaryMethodPredicting2013,
  title = {Evolutionary Method for Predicting Surface Reconstructions with Variable Stoichiometry},
  author = {Zhu, Qiang and Li, Li and Oganov, Artem R. and Allen, Philip B.},
  year = {2013},
  volume = {87},
  pages = {1--8},
  issn = {10980121},
  doi = {10.1103/PhysRevB.87.195317},
  abstract = {We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This technique allows one to automatically explore stable and low-energy metastable configurations with variable surface atoms and variable surface unit cells through the whole chemical potential range. The power of evolutionary search is demonstrated by the efficient identification of diamond 2\texttimes 1 (100) and 2\texttimes 1 (111) surface reconstructions with a fixed number of surface atoms and a fixed cell size. With further variation of surface unit cells, we study the reconstructions of the polar surface MgO (111). Experiment has detected an oxygen trimer (ozone) motif [ Plass et al. Phys. Rev. Lett. 81 4891 (1998)]. We predict another version of this motif which can be thermodynamically stable in extreme oxygen-rich conditions. Finally, we perform a variable stoichiometry search for a complex ternary system: semipolar GaN (10{$\overline 1$} 1) with and without adsorbed oxygen. The search yields a counterintuitive reconstruction based on N3 trimers. These examples demonstrate that an automated scheme to explore the energy landscape of surfaces will improve our understanding of surface reconstructions. The method presented in this paper can be generally applied to binary and multicomponent systems.},
  file = {/Users/shyue/Zotero/storage/ZKGCBG98/2013 - Zhu et al. - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {19}
}

@article{zhuFingerprintBasedMetric2016,
  title = {A Fingerprint Based Metric for Measuring Similarities of Crystalline Structures},
  author = {Zhu, Li and Amsler, Maximilian and Fuhrer, Tobias and Schaefer, Bastian and Faraji, Somayeh and Rostami, Samare and Ghasemi, S. Alireza and Sadeghi, Ali and Grauzinyte, Migle and Wolverton, Chris and Goedecker, Stefan},
  year = {2016},
  volume = {144},
  issn = {00219606},
  doi = {10.1063/1.4940026},
  abstract = {Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe periodic systems, are quantities not suitable as fingerprints to distinguish structures. Based on a characterization of the local environment of all atoms in a cell we introduce crystal fingerprints that can be calculated easily and allow to define configurational distances between crystalline structures that satisfy the mathematical properties of a metric. This distance between two configurations is a measure of their similarity/dissimilarity and it allows in particular to distinguish structures. The new method is an useful tool within various energy landscape exploration schemes, such as minima hopping, random search, swarm intelligence algorithms and high-throughput screenings.},
  file = {/Users/shyue/Zotero/storage/FLMTXYZU/2016 - Zhu et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {3},
  pmid = {26801027}
}

@article{zhuFirstPrinciplesStudy2016,
  title = {First Principles Study on Electrochemical and Chemical Stability of Solid Electrolyte\textendash Electrode Interfaces in All-Solid-State {{Li}}-Ion Batteries},
  author = {Zhu, Yizhou and He, Xingfeng and Mo, Yifei},
  year = {2016},
  volume = {4},
  pages = {3253--3266},
  issn = {2050-7488},
  doi = {10.1039/C5TA08574H},
  abstract = {All-solid-state Li-ion batteries based on ceramic solid electrolyte materials are a promising next-generation energy storage technology with high energy density and enhanced cycle life. The poor interfacial conductance is one of the key limitations in enabling all-solid-state Li-ion batteries. However, the origin of this poor conductance has not been understood, and there is limited knowledge about the solid electrolyte\textendash electrode interfaces in all-solid-state Li-ion batteries. In this study, we performed first principles calculations to evaluate the thermodynamics of the interfaces between solid electrolyte and electrode materials and to identify the chemical and electrochemical stabilities of these interfaces. Our computation results reveal that many solid electrolyte\textendash electrode interfaces have limited chemical and electrochemical stability, and that the formation of interphase layers is thermodynamically favorable at these interfaces. These formed interphase layers with different properties significantly affect the electrochemical performance of all-solid-state Li-ion batteries. The mechanisms of applying interfacial coating layers to stabilize the interface and to reduce interfacial resistance are illustrated by our computation. This study demonstrates a computational scheme to evaluate the chemical and electrochemical stability of heterogeneous solid interfaces. The enhanced understanding of the interfacial phenomena provides the strategies of interface engineering to improve performances of all-solid-state Li-ion batteries.},
  file = {/Users/shyue/Zotero/storage/YVQ8BAFM/2016 - Zhu, He, Mo - J. Mater. Chem. A.pdf},
  journal = {J. Mater. Chem. A},
  number = {9}
}

@article{zhuHighlyEfficientNonrareearth2014,
  title = {Highly Efficient Non-Rare-Earth Red Emitting Phosphor for Warm White Light-Emitting Diodes.},
  author = {Zhu, Haomiao and Lin, Chun Che and Luo, Wenqin and Shu, Situan and Liu, Zhuguang and Liu, Yongsheng and Kong, Jintao and Ma, En and Cao, Yongge and Liu, Ru-Shi and Chen, Xueyuan},
  year = {2014},
  month = jan,
  volume = {5},
  pages = {4312},
  issn = {2041-1723},
  doi = {10.1038/ncomms5312},
  abstract = {Mn(4+)-activated fluoride compounds, as an alternative to commercial (oxy)nitride phosphors, are emerging as a new class of non-rare-earth red phosphors for high-efficacy warm white LEDs. Currently, it remains a challenge to synthesize these phosphors with high photoluminescence quantum yields through a convenient chemical route. Herein we propose a general but convenient strategy based on efficient cation exchange reaction, which had been originally regarded only effective in synthesizing nano-sized materials before, for the synthesis of Mn(4+)-activated fluoride microcrystals such as K2TiF6, K2SiF6, NaGdF4 and NaYF4. Particularly we achieve a photoluminescence quantum yield as high as 98\% for K2TiF6:Mn(4+). By employing it as red phosphor, we fabricate a high-performance white LED with low correlated colour temperature (3,556 K), high-colour-rendering index (Ra=81) and luminous efficacy of 116 lm W(-1). These findings show great promise of K2TiF6:Mn(4+) as a commercial red phosphor in warm white LEDs, and open up new avenues for the exploration of novel non-rare-earth red emitting phosphors.},
  file = {/Users/shyue/Zotero/storage/LXKQNTWC/2014 - Zhu et al. - Nature communications.pdf},
  journal = {Nature communications},
  pmid = {25002064}
}

@incollection{zhuInitioMolecularDynamics2018,
  title = {Ab {{Initio Molecular Dynamics Studies}} of {{Fast Ion Conductors}}},
  booktitle = {Computational {{Materials System Design}}},
  author = {Zhu, Zhuoying and Deng, Zhi and Chu, Iek-heng and Radhakrishnan, Balachandran and Ong, Shyue Ping},
  year = {2018},
  pages = {147--168},
  publisher = {{Springer International Publishing}},
  address = {{Cham}},
  doi = {10.1007/978-3-319-68280-8_7},
  abstract = {Fast ion conductors are a technologically important class of materials that have extensive applications in energy storage, ion-selective electrodes and sensors. In this Book Chapter, we provide an overview of how ab initio molecular dynamics methods may be used to study fast ion conductors.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/C9VYNER3/2018 - Zhu et al. - Computational Materials System Design.pdf},
  isbn = {978-3-319-68280-8},
  keywords = {corresponding}
}

@article{zhuLeadHalidePerovskite2015,
  title = {Lead Halide Perovskite Nanowire Lasers with Low Lasing Thresholds and High Quality Factors},
  author = {Zhu, Haiming and Fu, Yongping and Meng, Fei and Wu, Xiaoxi and Gong, Zizhou and Ding, Qi and Gustafsson, Martin V. and Trinh, M. Tuan and Jin, Song and Zhu, X-Y.},
  year = {2015},
  month = apr,
  volume = {14},
  pages = {636--642},
  issn = {1476-1122},
  doi = {10.1038/nmat4271},
  journal = {Nature Materials},
  number = {6}
}

@article{zhuLi3YPS4Li5PS4Cl22017,
  title = {{{Li3Y}}({{PS4}})2 and {{Li5PS4Cl2}} : {{New Lithium Superionic Conductors Predicted}} from {{Silver Thiophosphates}} Using {{Efficiently Tiered Ab Initio Molecular Dynamics Simulations}}},
  author = {Zhu, Zhuoying and Chu, Iek-Heng and Ong, Shyue Ping},
  year = {2017},
  month = mar,
  volume = {29},
  pages = {2474--2484},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b04049},
  abstract = {We report two novel, earth-abundant lithium superionic conductors, Li3Y(PS4)2 and Li5PS4Cl2, that are predicted to satisfy the necessary combination of good phase stability, high Li+ conductivity, wide band gap and good electrochemical stability for solid electrolyte applications in all-solid-state rechargeable lithium-ion batteries. These candidates were identified from a high-throughput first principles screening of the Li-P- S ternary and Li-M-P-S (where M is a non-redox-active element) quaternary chemical spaces, including candidates obtained by replacing Ag with Li in the Ag-P-S and Ag-M-P-S chemical spaces. An efficient tiered screening strategy was developed that combines topological analysis with ab initio molecular dynamics simulations to rapidly exclude candidates unlikely to satisfy the stringent conductivity requirements of lithium superionic conductors. In particular, we find Li3Y(PS4)2 to be an extremely promising candidate exhibiting a room-temperature Li+ conductivity of 2.16 mS/cm, which can be increased multi-fold to 7.14 mS/cm and 5.25 mS/cm via aliovalent doping with Ca2+ and Zr4+, respectively. More critically, we show that the phase and electrochemical stability of Li3Y(PS4)2 is expected to be better than current state-of-the-art lithium superionic conductors.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/KHQ5RQYG/2017 - Zhu, Chu, Ong - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {corresponding},
  number = {6}
}

@article{zhuoPreparationNaV1XCrxPO4F2006,
  title = {The Preparation of {{NaV1}}-{{xCrxPO4F}} Cathode Materials for Sodium-Ion Battery},
  author = {Zhuo, Haitao and Wang, Xianyou and Tang, Anping and Liu, Zhiming and Gamboa, Sergio and Sebastian, P.J.},
  year = {2006},
  month = sep,
  volume = {160},
  pages = {698--703},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2005.12.079},
  abstract = {The key to development of sodium-ion battery is the preparation of cathode/anode materials. Cr doped NaV1-xCrxPO4F (x = 0, 0.04, 0.08) were prepared by the high temperature solid-state reaction for the application of cathode material of sodium-ion batteries. The structures and morphologies of the cathode materials were characterized by Flourier-infrared spectra (FT-IR), X-ray diffraction (XRD) and scanning electron microscope (SEM). The effects of Cr doping on performances of the cathode materials were analyzed in terms of the crystal structure, charge\textendash discharge curves and cycle performances. The results showed that the as-prepared Cr-doped materials have a better cycle stability than the un-doped one, an initial reversible capacity of 83.3 mAh g-1 can be obtained, and the first charge\textendash discharge efficiency is about 90.3\%. In addition, it was also observed that the reversible capacity retention of the material is still 91.4\% in the 20th cycles.},
  file = {/Users/shyue/Zotero/storage/NLKEFJM8/2006 - Zhuo et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {1}
}

@article{zhuOriginOutstandingStability2015,
  title = {Origin of {{Outstanding Stability}} in the {{Lithium Solid Electrolyte Materials}}: {{Insights}} from {{Thermodynamic Analyses Based}} on {{First Principles Calculations}}},
  author = {Zhu, Yizhou and He, Xingfeng and Mo, Yifei},
  year = {2015},
  month = oct,
  pages = {151006114532008},
  issn = {1944-8244},
  doi = {10.1021/acsami.5b07517},
  journal = {ACS Applied Materials \& Interfaces}
}

@book{zhuravlevElectronicStructureAlkali2010,
  title = {The Electronic Structure of Alkali Metal Oxides},
  author = {Zhuravlev, Yu. and Kravchenko, N. and Obolonskaya, O.},
  year = {2010},
  volume = {4},
  publisher = {{MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.}},
  abstract = {Crystalline phase total energies, band structures, the distributions of the total and partial densities of electron states, and atomic charges were calculated for lithium, sodium, and potassium oxides, peroxides, superoxides, and ozonides using the CRYSTAL 06 and GAMESS packages in the B3LYP parameterization. For the molecular phases, the geometry was optimized and molecular orbital energies calculated. The results obtained for metal oxides were compared with the experimental photoelectron spectroscopy data and used to analyze their formation and thermal decomposition.},
  file = {/Users/shyue/Zotero/storage/RCV6YWPK/2010 - Zhuravlev, Kravchenko, Obolonskaya - Russian Journal of Physical Chemistry B, Focus on Physics.pdf}
}

@article{zhuRealizingThreeElectronRedox2019,
  title = {Realizing {{Three}}-{{Electron Redox Reactions}} in {{NASICON}}-{{Structured Na}} 3 {{MnTi}}({{PO}} 4 ) 3 for {{Sodium}}-{{Ion Batteries}}},
  author = {Zhu, Ting and Hu, Ping and Wang, Xuanpeng and Liu, Zhenhui and Luo, Wen and Owusu, Kwadwo Asare and Cao, Weiwei and Shi, Changwei and Li, Jiantao and Zhou, Liang and Mai, Liqiang},
  year = {2019},
  volume = {1803436},
  pages = {1803436},
  issn = {16146832},
  doi = {10.1002/aenm.201803436},
  abstract = {Developing multielectron reaction electrode materials is essential for achieving high specific capacity and high energy density in secondary batteries; however, it remains a great challenge. Herein, Na 3 MnTi(PO 4 ) 3 /C hollow microspheres with an open and stable NASICON framework are synthesized by a spray-drying-assisted process. When applied as a cathode material for sodium-ion batteries, the resultant Na 3 MnTi(PO 4 ) 3 /C microspheres demonstrate fully reversible three-electron redox reactions, corresponding to the Ti 3+/4+ ({$\approx$}2.1 V), Mn 2+/3+ ({$\approx$}3.5 V), and Mn 3+/4+ ({$\approx$}4.0 V vs Na + /Na) redox couples. In situ X-ray diffraction results reveals that both solid-solution and two-phase electrochemical reactions are involved in the sodiation/desodiation processes. The high specific capacity (160 mAh g -1 at 0.2 C), outstanding cyclability ({$\approx$}92\% capacity retention after 500 cycles at 2 C), and the facile synthesis make the Na 3 MnTi(PO 4 ) 3 /C a prospective cathode material for sodium-ion batteries.},
  file = {/Users/shyue/Zotero/storage/FHPV6UR4/2019 - Zhu et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{zhuRoleNaInterstitials2015,
  title = {Role of {{Na}}+ {{Interstitials}} and {{Dopants}} in {{Enhancing}} the {{Na}}+ {{Conductivity}} of the {{Cubic Na3PS4 Superionic Conductor}}},
  author = {Zhu, Zhuoying and Chu, Iek-Heng and Deng, Zhi and Ong, Shyue Ping},
  year = {2015},
  month = dec,
  volume = {27},
  pages = {8318--8325},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b03656},
  abstract = {In this work, we performed a first-principles investigation of the phase stability, dopant formation energy and Na + conductivity of pristine and doped cubic Na3PS4 (c-Na3PS4). We show that pristine c-Na3PS4 is an extremely poor Na ionic conductor, and the introduction of Na + excess is the key to achieving reasonable Na + conductivities. We studied the effect of aliovalent doping of M4+ for P5+ in c-Na3PS4, yielding Na3+xMxP1-xS4 (M = Si, Ge, and Sn with x = 0.0625; M = Si with x = 0.125). The formation energies in all the doped structures with dopant concentration of x = 0.0625 are found to be relatively low. Using ab initio molecular dynamics simulations, we predict that 6.25\% Si-doped c-Na3PS4 has a Na+ conductivity of 1.66 mS/cm, in excellent agreement with previous experimental results. Remarkably, we find that Sn4+ doping at the same concentration yields a much higher predicted Na+ conductivity of 10.7 mS/cm, though with a higher dopant formation energy. A higher Si4+ doping concentration of x = 0.125 also yields a significant increase in Na+ conductivity with an even higher dopant formation energy. Finally, topological and van Hove correlation function analyses suggest that the channel volume and correlation in Na+ motions may play important roles in enhancing Na+ conductivity in this structure.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/N3MDDGVY/2015 - Zhu et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {corresponding},
  number = {24}
}

@article{ziebarthLithiumDiffusionSpinel2014,
  title = {Lithium Diffusion in the Spinel Phase {{Li4 Ti5 O12}} and in the Rocksalt Phase {{Li7 Ti5 O12}} of Lithium Titanate from First Principles},
  author = {Ziebarth, Benedikt and Klinsmann, Markus and Eckl, Thomas and Els{\"a}sser, Christian},
  year = {2014},
  volume = {89},
  pages = {1--7},
  issn = {1550235X},
  doi = {10.1103/PhysRevB.89.174301},
  abstract = {Lithium titanate (LTO) is a promising candidate as an anode material in future generations of lithium ion batteries due to its high intrinsic safety and stability. In this work, we investigate the diffusion barriers for lithium ions in two different crystal structures of LTO using the density functional theory. Our calculations show that the activation barriers vary between 0.30\textendash 0.48 eV for the spinel phase Li4Ti5O12 and between 0.20\textendash 0.51 eV in the lithiated rocksalt phase Li7Ti5O12. The origins of the rather broad ranges of activation energies are related to different chemical environments of the diffusion channels due to mixed occupancies of some sites in LTO. Our results reveal that the determination of lithium diffusion constants in LTO can not be carried out by using a single activation barrier. Instead, the local environment of the diffusion paths must be considered to correctly capture the variety of activation barriers. Moreover, we find the sites which have mixed occupation in LTO to trap lithium vacancies in the spinel phase. This effect is not observed in the rocksalt phase. This behavior explains the low lithium diffusivity found in experiments for lithium concentrations in the vicinity of the spinel phase.},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {17}
}

@article{zielinskiPhenomenologicalTheoryPhase1984,
  title = {Phenomenological {{Theory}} of the {{Phase Transitions}} in \{\vphantom\}{{N}}({{CH}} 3 ) 4 \vphantom\{\} 2 {{CuBr}} 4},
  author = {Zielinski, P and Parlinski, K},
  year = {1984},
  month = jul,
  volume = {17},
  pages = {3287},
  issn = {0031-9015},
  doi = {10.1143/JPSJ.53.2326},
  file = {/Users/shyue/Zotero/storage/3X9APSUT/1984 - Zielinski, Parlinski - Journal of the Physics C Solid State Phys.pdf},
  journal = {Journal of the Physics C: Solid State Phys}
}

@article{zielinskitPhenomenologicalTheoryPhase1984,
  title = {A Phenomenological Theory of Phase Transitions in {{NaO2}}},
  author = {Zielinskit, P and Parlinski, K},
  year = {1984},
  volume = {3287},
  file = {/Users/shyue/Zotero/storage/4QEDR8MS/1984 - Zielinskit, Parlinski - J. Phys. C Solid State Phys.,.pdf},
  journal = {J. Phys. C: Solid State Phys.,}
}

@article{zimmermanAutomatedDiscoveryChemically2013,
  title = {Automated Discovery of Chemically Reasonable Elementary Reaction Steps.},
  author = {Zimmerman, Paul M},
  year = {2013},
  month = jun,
  volume = {34},
  pages = {1385--92},
  issn = {1096-987X},
  doi = {10.1002/jcc.23271},
  abstract = {Due to the significant human effort and chemical intuition required to locate chemical reaction pathways with quantum chemical modeling, only a small subspace of possible reactions is usually investigated for any given system. Herein, a systematic approach is proposed for locating reaction paths that bypasses the required human effort and expands the reactive search space, all while maintaining low computational cost. To achieve this, a range of intermediates are generated that represent potential single elementary steps away from a starting structure. These structures are then screened to identify those that are thermodynamically accessible, and then feasible reaction paths to the remaining structures are located. This strategy for elementary reaction path finding is independent of atomistic model whenever bond breaking and forming are properly described. The approach is demonstrated to work well for upper main group elements, but this limitation can easily be surpassed. Further extension will allow discovery of multistep reaction mechanisms in a single computation. The method is highly parallel, allowing for effective use of modern large-scale computational clusters.},
  file = {/Users/shyue/Zotero/storage/LGQW3KTU/2013 - Zimmerman - Journal of computational chemistry.pdf},
  journal = {Journal of computational chemistry},
  number = {16},
  pmid = {23508333}
}

@article{zimmermannAssessingLocalStructure2017,
  title = {Assessing {{Local Structure Motifs Using Order Parameters}} for {{Motif Recognition}}, {{Interstitial Identification}}, and {{Diffusion Path Characterization}}},
  author = {Zimmermann, Nils E. R. and Horton, Matthew K. and Jain, Anubhav and Haranczyk, Maciej},
  year = {2017},
  volume = {4},
  pages = {1--13},
  issn = {2296-8016},
  doi = {10.3389/fmats.2017.00034},
  abstract = {Structure\textendash property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and opto-electronic behavior in semiconductors, as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic environments (i.e., the first coordination shells) of a few atomic sites are often a key factor in achieving a desired property. Some of the most frequently encountered coordination patterns are tetrahedra, octahedra, body and face-centered cubic as well as hexagonal close packed-like environments. Here, we showcase the usefulness of local order parameters to identify these basic structural motifs in inorganic solid materials by developing classification criteria. We introduce a systematic testing framework, the Einstein crystal test rig, that probes the response of order parameters to distortions in perfect motifs to validate our approach. Subsequently, we highlight three important application cases. First, we map basic crystal structure information of a large materials database in an intuitive manner by screening the Materials Project (MP) database (61,422 compounds) for element-specific motif distributions. Second, we use the structure-motif recognition capabilities to automatically find interstitials in metals, semiconductor, and insulator materials. Our Interstitialcy Finding Tool (InFiT) facilitates high-throughput screenings of defect properties. Third, the order parameters are reliable and compact quantitative structure descriptors for characterizing diffusion hops of intercalants as our example of magnesium in MnO 2 -spinel indicates. Finally, the tools developed in our work are readily and freely available as software implementations in the pymatgen library, and we expect them to be further applied to machine-learning approaches for emerging applications in materials science.},
  file = {/Users/shyue/Zotero/storage/J4FJSCAW/2017 - Zimmermann et al. - Frontiers in Materials.pdf},
  journal = {Frontiers in Materials},
  keywords = {crystal structure,databases,descriptors,diffusion,intercalation,interstitials,materials science},
  number = {November}
}

@article{zongDevelopingInteratomicPotential2018,
  title = {Developing an Interatomic Potential for Martensitic Phase Transformations in Zirconium by Machine Learning},
  author = {Zong, Hongxiang and Pilania, Ghanshyam and Ding, Xiangdong and Ackland, Graeme J. and Lookman, Turab},
  year = {2018},
  month = dec,
  volume = {4},
  pages = {48},
  issn = {2057-3960},
  doi = {10.1038/s41524-018-0103-x},
  file = {/Users/shyue/Zotero/storage/XQWQ9E7A/Zong et al. - 2018 - Developing an interatomic potential for martensiti.pdf},
  journal = {npj Computational Materials},
  language = {en},
  number = {1}
}

@article{zouDislocationNucleationFacilitated2017,
  title = {Dislocation Nucleation Facilitated by Atomic Segregation},
  author = {Zou, Lianfeng and Yang, Chaoming and Lei, Yinkai and Zakharov, Dmitri and Wiezorek, J{\"o}rg M. K. and Su, Dong and Yin, Qiyue and Li, Jonathan and Liu, Zhenyu and Stach, Eric A. and Yang, Judith C. and Qi, Liang and Wang, Guofeng and Zhou, Guangwen},
  year = {2017},
  volume = {17},
  issn = {1476-1122},
  doi = {10.1038/nmat5034},
  abstract = {Surface segregation\textemdash the enrichment of one element at the surface, relative to the bulk\textemdash is ubiquitous to multi-component materials. Using the example of a Cu\textendash Au solid solution, we demonstrate that compositional variations induced by surface segregation are accompanied by misfit strain and the formation of dislocations in the subsurface region via a surface diiusion and trapping process. The resulting chemically ordered surface regions acts as an eeective barrier that inhibits subsequent dislocation annihilation at free surfaces. Using dynamic, atomic-scale resolution electron microscopy observations and theory modelling, we show that the dislocations are highly active, and we delineate the specific atomic-scale mechanisms associated with their nucleation, glide, climb, and annihilation at elevated temperatures. These observations provide mechanistic detail of how dislocations nucleate and migrate at heterointerfaces in dissimilar-material systems. A lloying is an established and versatile method to tune the properties of materials, including mechanical strength, ductility and toughness, corrosion resistance, and catalytic properties. Often, minor compositional modifications that occur locally in a material can lead to drastic changes in properties: at free surfaces these changes can affect corrosion resistance and catalytic function; at grain boundaries they influence fracture strength; at dislocations they alter plastic deformation behaviour; and at heterophase interfaces they affect adhesion and integrity 1\textendash 3 . Thus, the effects of variations in alloy composition can easily manifest themselves in the macroscopic world through the localized phenomena of segregation\textemdash that is, the enrichment of a material constituent at a free external surface or an internal interface. Because most engineered materials are alloys either by design or by the natural incorporation of impurities that remain after processing, segregation phenomena are of fundamental scientific interest and have enormous consequence across many materials technologies. Here we report that atomic segregation acts as a source for generating dislocations, a phenomenon that has not been recognized due to the difficulty of probing the fast dynamics of the local atomic configurations. The use of real-time transmission electron microscopy (TEM) allows us to both spatially and temporally resolve the transition of the coherent, dislocation-free interface between a Cu 3 Au-segregated surface and a Cu(Au) crystal substrate into a semi-coherent structure through the nucleation and subsequent migration of misfit accommodating dislocations. By combining these atomic-resolution observations with density functional theory (DFT) and molecular dynamics (MD) simulations, we have identified a mechanism by which atomic segregation facilitates the nucleation of dislocations at alloy surfaces. This observed coupling between segregation and dislocation formation has wide relevance, as the partitioning of alloying elements (or impurities) occurs in most multi-component materials under a suitable environmental bias. Thus, the phenomena reported here are of considerable practical importance for a wide range of material systems, properties, and reactions, which include metallurgy, nanostructure synthesis, mechanical properties, oxidation/reduction, and heterogeneous catalysis. The Cu\textendash Au alloy system is a model system for studying surface segregation in metal-based alloys because Cu and Au form a face-centred cubic (fcc) solid solution over a wide range of composition and temperature},
  file = {/Users/shyue/Zotero/storage/V9Y2IGB5/2017 - Zou et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {January}
}

@article{zouNanocrystallineHighEntropyAlloys2017,
  title = {Nanocrystalline {{High}}-{{Entropy Alloys}}: {{A New Paradigm}} in {{High}}-{{Temperature Strength}} and {{Stability}}},
  shorttitle = {Nanocrystalline {{High}}-{{Entropy Alloys}}},
  author = {Zou, Yu and Wheeler, Jeffrey M. and Ma, Huan and Okle, Philipp and Spolenak, Ralph},
  year = {2017},
  month = mar,
  volume = {17},
  pages = {1569--1574},
  issn = {1530-6984, 1530-6992},
  doi = {10.1021/acs.nanolett.6b04716},
  abstract = {Metals with nanometer-scale grains or nanocrystalline metals exhibit high strengths at ambient conditions, yet their strengths substantially decrease with increasing temperature, rendering them unsuitable for usage at high temperatures. Here, we show that a nanocrystalline high-entropy alloy (HEA) retains an extraordinarily high yield strength over 5 GPa up to 600 \textdegree C, 1 order of magnitude higher than that of its coarse-grained form and 5 times higher than that of its singlecrystalline equivalent. As a result, such nanostructured HEAs reveal strengthening figures of merit-normalized strength by the shear modulus above 1/50 and strengthto-density ratios above 0.4 MJ/kg, which are substantially higher than any previously reported values for nanocrystalline metals in the same homologous temperature range, as well as low strain-rate sensitivity of {$\sim$}0.005. Nanocrystalline HEAs with these properties represent a new class of nanomaterials for high-stress and high-temperature applications in aerospace, civilian infrastructure, and energy sectors.},
  file = {/Users/shyue/Zotero/storage/C3RY26LR/Zou et al. - 2017 - Nanocrystalline High-Entropy Alloys A New Paradig.pdf},
  journal = {Nano Letters},
  language = {en},
  number = {3}
}

@article{zouSizedependentPlasticityNb25Mo25Ta25W252014,
  title = {Size-Dependent Plasticity in an {{Nb25Mo25Ta25W25}} Refractory High-Entropy Alloy},
  author = {Zou, Yu and Maiti, Soumyadipta and Steurer, Walter and Spolenak, Ralph},
  year = {2014},
  month = feb,
  volume = {65},
  pages = {85--97},
  issn = {13596454},
  doi = {10.1016/j.actamat.2013.11.049},
  abstract = {High-entropy alloys (HEAs) are evolving multi-component intermetallic systems, wherein multiple principal elements tend to form single solid-solution-like phases with a strong tendency to solid solution strengthening. In this study, an Nb25Mo25Ta25W25 refractory HEA was synthesized by arc melting and well homogenized at 1800 \textdegree C. Single-crystalline HEA pillars in two orientations ([0 0 1] and [3 1 6]) and with diameters ranging from 2 lm to 200 nm were produced by focused ion beam milling and compressed using a flat-punch tip in a nanoindenter. The HEA pillar samples can reach extraordinarily high strength levels of \$4\textendash 4.5 GPa, which is \$3\textendash 3.5 times higher than that of the bulk HEA; meanwhile the ductility is significantly improved. Compared to pure Nb, Mo, Ta and W pillars, the HEA pillars exhibit higher strengths than any of them in both absolute and normalized values, and the HEA pillars also show relatively low compressive size effects, as evaluated by the log\textendash log slope of strength vs. pillar diameter. The higher strength levels and lower size dependence for the HEA could be attributed to the increased lattice resistance caused by localized distortion at atomic length scales. The correlation between normalized strengths, length scales and temperatures for body-centered cubic structured pillars is illustrated, and the relevance of a size-effect slope as well as the additivity of strengthening mechanisms is critically discussed.},
  file = {/Users/shyue/Zotero/storage/YBDKRAIR/Zou et al. - 2014 - Size-dependent plasticity in an Nb25Mo25Ta25W25 re.pdf},
  journal = {Acta Materialia},
  language = {en}
}

@article{zubatyukExplorationDensityFunctional2009,
  title = {Exploration of {{Density Functional Methods}} for {{One}}-{{Electron Reduction Potential}} of {{Nitrobenzenes}}},
  author = {ZUBATYUK, ROMAN I. and GORB, LEONID and SHISHKIN, OLEG V. and QASIM, MO and LESZCZYNSKI, JERZY},
  year = {2009},
  pages = {440900362427--02},
  doi = {10.1002/jcc},
  file = {/Users/shyue/Zotero/storage/JWGN9ISV/2009 - ZUBATYUK et al. - Journal of Computational Chemistry.pdf},
  journal = {Journal of Computational Chemistry},
  keywords = {density functional methods,electron affinity,nitroaromatic compounds,reduction potential,solvation}
}

@article{zubkoInterfacePhysicsComplex2011,
  title = {Interface {{Physics}} in {{Complex Oxide Heterostructures}}},
  author = {Zubko, Pavlo and Gariglio, Stefano and Gabay, Marc and Ghosez, Philippe and Triscone, Jean-Marc},
  year = {2011},
  month = mar,
  volume = {2},
  pages = {141--165},
  issn = {1947-5454},
  doi = {10.1146/annurev-conmatphys-062910-140445},
  abstract = {Complex transition metal oxides span a wide range of crystalline structures and play host to an incredible variety of physical phenomena. High dielectric permittivities, piezo-, pyro-, and ferroelectricity are just a few of the functionalities offered by this class of materials, while the potential for applications of the more exotic properties like high temperature superconductivity and colossal magnetoresistance is still waiting to be fully exploited. With recent advances in deposition techniques, the structural quality of oxide heterostructures now rivals that of the best conventional semiconductors, taking oxide electronics to a new level. Such heterostructures have enabled the fabrication of artificial multifunctional materials. At the same time they have exposed