text:
36-086X},
  doi = {10.1021/nn203869a},
  abstract = {Tailoring nanoarchitecture of materials offers unprecedented opportunities in utilization of their functional properties. Nanostructures of vanadium oxide, synthesized by electrochemical deposition, are studied as a cathode material for rechargeable Na-ion batteries. Ex situ and in situ synchrotron characterizations revealed the presence of an electrochemically responsive bilayered structure with adjustable intralayer spacing that accommodates intercalation of Na(+) ions. Sodium intake induces organization of overall structure with appearance of both long- and short-range order, while deintercalation is accompanied with the loss of long-range order, whereas short-range order is preserved. Nanostructured electrodes achieve theoretical reversible capacity for Na(2)V(2)O(5) stochiometry of 250 mAh/g. The stability evaluation during charge-discharge cycles at room temperature revealed an efficient 3 V cathode material with superb performance: energy density of {$\sim$}760 Wh/kg and power density of 1200 W/kg. These results demonstrate feasibility of development of the ambient temperature Na-ion rechargeable batteries by employment of electrodes with tailored nanoarchitectures.},
  file = {/Users/shyue/Zotero/storage/TDVMDJG7/2012 - Tepavcevic et al. - ACS nano.pdf},
  journal = {ACS nano},
  keywords = {Electric Power Supplies,Electrodes,Energy Transfer,Equipment Design,Equipment Failure Analysis,Equipment Reuse,Ions,Nanostructures,Nanostructures: chemistry,Nanostructures: ultrastructure,Nanotechnology,Nanotechnology: instrumentation,Particle Size,Sodium,Sodium: chemistry,Vanadium Compounds,Vanadium Compounds: chemistry},
  number = {1},
  pmid = {22148185}
}

@article{terasakiLargeThermoelectricPower1997,
  title = {Large Thermoelectric Power in {{NaCo2O4}} Single Crystals},
  author = {Terasaki, I. and Sasago, Y. and Uchinokura, K},
  year = {1997},
  volume = {56},
  pages = {685--687},
  file = {/Users/shyue/Zotero/storage/JVUQE3XP/1997 - Terasaki, Sasago, Uchinokura - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {20}
}

@article{tersoffNEWEMPIRICALAPPROACHSTRUCTURE1988,
  title = {{{NEW EMPIRICAL}}-{{APPROACH FOR THE STRUCTURE AND ENERGY OF COVALENT SYSTEMS}}},
  author = {Tersoff, J},
  year = {1988},
  volume = {37},
  pages = {6991--7000},
  journal = {Physical Review B},
  number = {12}
}

@article{thackerayElectricalEnergyStorage2012,
  title = {Electrical Energy Storage for Transportation\textemdash Approaching the Limits of, and Going beyond, Lithium-Ion Batteries},
  author = {Thackeray, Michael M. and Wolverton, Christopher and Isaacs, Eric D.},
  year = {2012},
  volume = {5},
  pages = {7854},
  issn = {1754-5692},
  doi = {10.1039/c2ee21892e},
  abstract = {High Seebeck coefficient by creating large density-of-states effective mass through either electronic structure modification or manipulating nanostructures is commonly considered as a route to advanced thermoelectrics. However, large density-of-state due to flat bands leads to large transport effective mass, which results in a simultaneous decrease of mobility. In fact, the net effect of such a high effective mass is a lower thermoelectric figure of merit, zT, when the carriers are predominantly scattered by phonons according to the deformation potential theory of Bardeen\textendash Shockley. We demonstrate that the beneficial effect of light effective mass contributes to high zT in n-type thermoelectric PbTe, where doping and temperature can be used to tune the effective mass. This clear demonstration of the deformation potential theory to thermoelectrics shows that the guiding principle for band structure engineering should be low effective mass along the transport direction.},
  journal = {Energy \& Environmental Science},
  number = {7}
}

@article{thackerayLi2MnO3stabilizedLiMO2Mn2007,
  title = {{{Li2MnO3}}-Stabilized {{LiMO2}} ({{M}} = {{Mn}}, {{Ni}}, {{Co}}) Electrodes for Lithium-Ion Batteries},
  author = {Thackeray, Michael M. and Kang, Sun-Ho and Johnson, Christopher S. and Vaughey, John T. and Benedek, Roy and a. Hackney, S.},
  year = {2007},
  volume = {17},
  pages = {3112},
  issn = {0959-9428},
  doi = {10.1039/b702425h},
  abstract = {A strategy used to design high capacity (\textbackslash textgreater200 mAh g-1), Li2MnO3-stabilized LiMO2 (M = Mn, Ni, Co) electrodes for lithium-ion batteries is discussed. The advantages of the Li2MnO3 component and its influence on the structural stability and electrochemical properties of these layered xLi2MnO3{$\cdot$}(1 - x)LiMO2 electrodes are highlighted. Structural, chemical, electrochemical and thermal properties of xLi2MnO3{$\cdot$}(1 - x)LiMO2 electrodes are considered in the context of other commercially exploited electrode systems, such as LiCoO2, LiNi0.8Co0.15Al0.05O2, Li1+xMn2-xO4 and LiFePO4.},
  file = {/Users/shyue/Zotero/storage/7FTAXCS2/2007 - Thackeray et al. - Journal of Materials Chemistry(2).pdf;/Users/shyue/Zotero/storage/ITIKKTHV/2007 - Thackeray et al. - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {30}
}

@article{thackerayStructuralConsiderationsLayered1995,
  title = {Structural {{Considerations}} of {{Layered}} and {{Spinel Lithiated Oxides}} for {{Lithium Ion Batteries}}},
  shorttitle = {J. {{Electrochem}}. {{Soc}}.},
  author = {Thackeray, M. M.},
  year = {1995},
  month = aug,
  volume = {142},
  pages = {2558--2563},
  issn = {00134651},
  doi = {10.1149/1.2050053},
  abstract = {Rechargeablelithium batteries that can be assembled in the discharged statewith lithiated metal oxide cathodes andcarbon anodes are being developedto minimize the safety hazards associated with batteries that usepure metallic lithiumanodes. This paper reviews crystallographic aspects of insertionelectrodes with layered (LixMO2) and spinel (LixM2O4)structures (M = Co, Ni, Mn, V). The useof Li4Ti5O12 (spinel) instead of lithiated carbon (LiC6) as theanode is brieflydiscussed. Emphasis is placed on the structural propertiesof insertion electrodes that control their stability during electrochemicalcycling. \textcopyright 1995 The Electrochemical Society, Inc.},
  file = {/Users/shyue/Zotero/storage/2AZKVYSD/1995 - Thackeray - Journal of The Electrochemical Society(2).pdf;/Users/shyue/Zotero/storage/EZIEBGY2/1995 - Thackeray - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {cathodes,lithium compounds,oxygen compounds,phase transformations,secondary cells,solid structure},
  number = {8}
}

@article{thangaduraiCrystalStructureRevision2004,
  title = {Crystal {{Structure Revision}} and {{Identification}} of {{Li}} + -{{Ion Migration Pathways}} in the {{Garnet}}-like {{Li}} 5 {{La}} 3 {{M}} 2 {{O}} 12 ({{M}} = {{Nb}}, {{Ta}}) {{Oxides}}},
  author = {Thangadurai, Venkataraman and Adams, Stefan and Weppner, Werner},
  year = {2004},
  month = aug,
  volume = {16},
  pages = {2998--3006},
  issn = {0897-4756},
  doi = {10.1021/cm031176d},
  abstract = {Bond valence sums for the ion positions in single-crystal structure data of the garnet-like fast lithium ion conductors Li5La3M2O12 (M ) Nb, Ta) exhibit unusually large deviations from the ideal valences. The root-mean-square bond valence mismatch (commonly termed ``global instability index'' GII) and the chemical plausibility of the structure model can be significantly improved by optimizing the light atoms (oxygen and lithium) positions using a bond valence mismatch minimization procedure in the previously suggested space group I213 or its centrosymmetric counterpart Ia3h. Possible pathways for lithium ion migration in Li5La3M2O12 are identified by a bond valence analysis. Li-bond valence mismatch isosurface models for Li+-ion transport pathways are found to be nearly the same in both compounds Li5La3Nb2O12 and Li5La3Ta2O12. The characteristic feature of the three-dimensional Li+-ion pathway network is a nonplanar square of partially occupied Li sites.},
  file = {/Users/shyue/Zotero/storage/L2YJ9CFK/2004 - Thangadurai, Adams, Weppner - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {16}
}

@article{thangaduraiInvestigationsElectricalConductivity2005,
  title = {Investigations on Electrical Conductivity and Chemical Compatibility between Fast Lithium Ion Conducting Garnet-like {{Li6BaLa2Ta2O12}} and Lithium Battery Cathodes},
  author = {Thangadurai, V. and Weppner, W.},
  year = {2005},
  month = mar,
  volume = {142},
  pages = {339--344},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2004.11.001},
  file = {/Users/shyue/Zotero/storage/MQA2ZDWQ/2005 - Thangadurai, Weppner - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {ac impedance,chemical compatibility,electrical properties,li 6 bala 2,pseudo-garnets,solid-state lithium ion conductors,sslics,ta 2 o 12},
  number = {1-2}
}

@article{thangaduraiLi6ALa2Nb2O12CaSr2005,
  title = {{{Li6ALa2Nb2O12}} ({{A}}={{Ca}}, {{Sr}}, {{Ba}}): {{A New Class}} of {{Fast Lithium Ion Conductors}} with {{Garnet}}-{{Like Structure}}},
  author = {Thangadurai, Venkataraman and Weppner, Werner},
  year = {2005},
  month = feb,
  volume = {88},
  pages = {411--418},
  issn = {0002-7820},
  doi = {10.1111/j.1551-2916.2005.00060.x},
  file = {/Users/shyue/Zotero/storage/SDHJ3UFF/2005 - Thangadurai, Weppner - Journal of the American Ceramic Society.pdf},
  journal = {Journal of the American Ceramic Society},
  number = {2}
}

@article{thangaduraiLi6ALa2Ta2O12SrBa2005,
  title = {{{Li6ALa2Ta2O12}} ({{A}} = {{Sr}}, {{Ba}}): {{Novel Garnet}}-{{Like Oxides}} for {{Fast Lithium Ion Conduction}}},
  author = {Thangadurai, V. and Weppner, W.},
  year = {2005},
  month = jan,
  volume = {15},
  pages = {107--112},
  issn = {1616-301X},
  doi = {10.1002/adfm.200400044},
  abstract = {Oxides with the nominal chemical formula Li6ALa2Ta2O12 (A = Sr, Ba) have been prepared via a solid-state reaction in air using high purity La2O3, LiOH{$\cdot$}H2O, Sr(NO3)2, Ba(NO3)2, and Ta2O5 and are characterized by powder X-ray diffraction (XRD) in order to identify the phase formation and AC impedance to determine the lithium ion conductivity. The powder XRD data of Li6ALa2Ta2O12 show that they are isostructural with the parent garnet-like compound Li5La3Ta2O12. The cubic lattice parameter was found to increase with increasing ionic size of the alkaline earth ions (Li6SrLa2Ta2O12: 12.808(2) \textbackslash AA; Li6BaLa2Ta2O12: 12.946(3) \textbackslash AA). AC impedance results show that both the strontium and barium members exhibit mainly a bulk contribution with a rather small grain-boundary contribution. The ionic conductivity increases with increasing ionic radius of the alkaline earth elements. The barium compound, Li6BaLa2Ta2O12, shows the highest ionic conductivity, 4.0\texttimes 10\textendash 5 S cm\textendash 1 at 22 \textdegree C with an activation energy of 0.40 eV, which is comparable to other lithium ion conductors, especially with the presently employed solid electrolyte lithium phosphorus oxynitride (Lipon) for all-solid-state lithium ion batteries. DC electrical measurements using lithium-ion-blocking and reversible electrodes revealed that the electronic conductivity is very small, and a high electrochemical stability (\&\#62; 6 V/Li) was exhibited at room temperature. Interestingly, Li6ALa2Ta2O12 was found to be chemically stable with molten metallic lithium.},
  file = {/Users/shyue/Zotero/storage/9I8548B6/2005 - Thangadurai, Weppner - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials},
  number = {1}
}

@article{thangaduraiNewLithiumionConductors1999,
  title = {New Lithium-Ion Conductors Based on the {{NASICON}} Structure},
  author = {Thangadurai, Venkataraman and Shukla, Ashok K. and Gopalakrishnan, Jagannatha},
  year = {1999},
  volume = {9},
  pages = {739--741},
  issn = {09599428},
  doi = {10.1039/a807007e},
  abstract = {Lithium-ion conduction in mixed-metal phosphates, LiMVM III (PO 4 ) 3 [MV=Nb, Ta; M III =Al, Cr, Fe], possessing the rhombohedral (R[3 with combining macron]c) NASICON structure has been investigated. Among the phosphates investigated, LiTaAl(PO 4 ) 3 exhibits the highest conductivity, {$\sigma\approx$}1.0\texttimes 10 \textendash 2 S cm \textendash 1 at 350 \textdegree C (E a =0.47 eV), comparable to the conductivity of LiTi 2 (PO 4 ) 3 . Unlike LiTi 2 (PO 4 ) 3 which contains lithium-reducible Ti IV , LiTaAl(PO 4 ) 3 contains stable TaV and Al III oxidation states and hence deserves further attention towards tailoring new lithium-ion conductors for application as electrolytes in solid state lithium batteries.},
  file = {/Users/shyue/Zotero/storage/V3NIKQJD/1999 - Thangadurai, Shukla, Gopalakrishnan - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {3}
}

@article{thangaduraiNovelFastLithium2003,
  title = {Novel {{Fast Lithium Ion Conduction}} in {{Garnet}}-{{Type Li5La3M2O12}} ({{M}}: {{Nb}}, {{Ta}}).},
  author = {Thangadurai, Venkataraman and Kaack, Heiko and Weppner, Werner J. F.},
  year = {2003},
  month = jul,
  volume = {34},
  pages = {437--440},
  issn = {0931-7597},
  doi = {10.1002/chin.200327009},
  file = {/Users/shyue/Zotero/storage/7TZQFRE8/2003 - Thangadurai, Kaack, Weppner - ChemInform.pdf},
  journal = {ChemInform},
  number = {27}
}

@article{thangaduraiRecentProgressSolid2006,
  title = {Recent Progress in Solid Oxide and Lithium Ion Conducting Electrolytes Research},
  author = {Thangadurai, V. and Weppner, W.},
  year = {2006},
  month = apr,
  volume = {12},
  pages = {81--92},
  issn = {0947-7047},
  doi = {10.1007/s11581-006-0013-7},
  abstract = {Recent material developments of fast solid oxide and lithium ion conductors are reviewed. Special emphasis is placed on the correlation between the composition, structure, and electrical transport properties of perovskitetype, perovskite-related, and other inorganic crystalline materials in terms of the required functional properties for practical applications, such as fuel or hydrolysis cells and batteries. The discussed materials include Sr- and Mgdoped LaGaO3, Ba2 In2O5, Bi4 V2O11, RE-doped CeO2, (Li,La,)TiO3, Li3 La3La3Nb2O12 (M=Nb, Ta), and Na super-ionic conductor-type phosphate. Critical problems with regard to the development of practically useful devices are discussed.},
  file = {/Users/shyue/Zotero/storage/GPQFJZ4G/2006 - Thangadurai, Weppner - Ionics.pdf},
  journal = {Ionics},
  keywords = {ionic transport,lithium batteries,oxide ion conductors,solid lithium ion conductors},
  number = {1}
}

@article{thapaMesoporousAMnO2Pd2011,
  title = {Mesoporous {$\alpha$}-{{MnO2}}/{{Pd}} Catalyst Air Electrode for Rechargeable Lithium\textendash Air Battery},
  author = {Thapa, Arjun Kumar and Ishihara, Tatsumi},
  year = {2011},
  month = aug,
  volume = {196},
  pages = {7016--7020},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.09.112},
  file = {/Users/shyue/Zotero/storage/SWDUKTQA/2011 - Thapa, Ishihara - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {16}
}

@article{thapaPdMnOSub2010,
  title = {Pd/{{MnO}}[Sub 2] {{Air Electrode Catalyst}} for {{Rechargeable Lithium}}/{{Air Battery}}},
  author = {Thapa, Arjun Kumar and Saimen, Kazuki and Ishihara, Tatsumi},
  year = {2010},
  volume = {13},
  pages = {A165},
  issn = {10990062},
  doi = {10.1149/1.3481762},
  file = {/Users/shyue/Zotero/storage/P965Q93H/2010 - Thapa, Saimen, Ishihara - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {11}
}

@article{thokchomSuperionicConductivityLithium2008,
  title = {Superionic {{Conductivity}} in a {{Lithium Aluminum Germanium Phosphate Glass}}\textendash{{Ceramic}}},
  author = {Thokchom, Joykumar S. and Gupta, Nutan and Kumar, Binod},
  year = {2008},
  volume = {155},
  pages = {A915},
  issn = {00134651},
  doi = {10.1149/1.2988731},
  abstract = {In this paper, processing and characterization of sheet, pellet, and membrane specimens based on the lithium aluminum germanium phosphate LAGP glass\textendash ceramic system is reported. X-ray diffraction patterns exhibited the presence of Li1+xAlxGe2-xPO43 x = 0.5 as the primary phase. Increasing heat-treatment temperature from 850 to 950\textdegree C led to the precipitation of an impurity phase, AlPO4, and a large increase in LAGP grain size. The highest total conductivity of the LAGP glass\textendash ceramic material 5.08 10-3 S/cm at 27\textdegree C was obtained by crystallizing the glass sheet at 850\textdegree C for 12 h. The total conductivity of the specimen was in the range of 10-3\textendash 10-1 S/cm in the 0\textendash 107\textdegree C temperature range. The pelletized specimen prepared from the glass\textendash ceramic powder and sintered at 850\textdegree C for 9 h exhibited a slightly lower conductivity 4.62 10-3 S/cm at 27\textdegree C. The membrane conductivity was above 10-3 S/cm in the 37\textendash 107\textdegree C temperature range. High grain boundary conductivity is apparent in the LAGP glass-ceramic materials. The impurity phases AlPO4 and Li2O were attributed to a characteristic nonlinearity in the Arrhenius plots and mediated the transport of the lithium ion, which is associated with a higher activation energy.},
  file = {/Users/shyue/Zotero/storage/XZFMHWU7/2008 - Thokchom, Gupta, Kumar - Journal of The Electrochemical Society.pdf;/Users/shyue/Zotero/storage/YVVCAH7V/2008 - Thokchom, Gupta, Kumar - Journal of The Electrochemical Society(2).pdf},
  journal = {Journal of The Electrochemical Society},
  number = {12}
}

@article{thomasSurfaceAtomicOrder2009,
  title = {Surface Atomic Order of Compound {{III}}-{{V}} Semiconductor Alloys at Finite Temperature},
  author = {Thomas, John C. and Millunchick, Joanna Mirecki and Modine, Normand A. and Van Der Ven, Anton},
  year = {2009},
  volume = {80},
  pages = {1--12},
  issn = {10980121},
  doi = {10.1103/PhysRevB.80.125315},
  abstract = {Abstract We investigate the role of alloying, atomic-size mismatch strain, and thermal effects on ordering and reconstruction stability of As-rich (2\texttimes{} 4) surfaces on (In x Ga 1- x) As (001) ternary III-V alloys (in the dilute limit) using a first-principles cluster-expansion and Monte ... \$\textbackslash backslash\$n},
  file = {/Users/shyue/Zotero/storage/MKY6M4H9/2009 - Thomas et al. - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {12}
}

@techreport{thompsonAutomatedAlgorithmsQuantumLevel2014,
  title = {Automated {{Algorithms}} for {{Quantum}}-{{Level Accuracy}} in {{Atomistic Simulations}} : {{LDRD Final Report}}},
  author = {Thompson, Aidan P and Schultz, Peter A and Crozier, Paul S and Moore, Stan G and Swiler, Laura P and Stephens, Adam and Foiles, Stephen M and Tucker, Garritt J},
  year = {2014},
  institution = {{Sandia National Laboratories}},
  file = {/Users/shyue/Zotero/storage/A9CMCEXX/2014 - Thompson et al. - Unknown.pdf}
}

@article{thompsonSpectralNeighborAnalysis2015,
  title = {Spectral Neighbor Analysis Method for Automated Generation of Quantum-Accurate Interatomic Potentials},
  author = {Thompson, A.P. and Swiler, L.P. and Trott, C.R. and Foiles, S.M. and Tucker, G.J.},
  year = {2015},
  month = mar,
  volume = {285},
  pages = {316--330},
  issn = {00219991},
  doi = {10.1016/j.jcp.2014.12.018},
  abstract = {We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.},
  file = {/Users/shyue/Zotero/storage/IUY3IPVA/2015 - Thompson et al. - Journal of Computational Physics.pdf},
  journal = {Journal of Computational Physics},
  keywords = {Gaussian approximation potentials,Interatomic potential,Machine learning,Molecular dynamics,SNAP,Spectral neighbor analysis potential}
}

@article{thompsonTaleTwoSites2015,
  title = {A {{Tale}} of {{Two Sites}}: {{On Defining}} the {{Carrier Concentration}} in {{Garnet}}-{{Based Ionic Conductors}} for {{Advanced Li Batteries}}},
  author = {Thompson, Travis and Sharafi, Asma and Johannes, Michelle D. and Huq, Ashfia and Allen, Jan L. and Wolfenstine, Jeff and Sakamoto, Jeff},
  year = {2015},
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201500096},
  file = {/Users/shyue/Zotero/storage/R7X6I4T3/2015 - Thompson et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{thorneCombinatorialStudySn2010,
  title = {Combinatorial {{Study}} of the {{Sn}}\textendash{{Cu}}\textendash{{C System}} for {{Li}}-{{Ion Battery Negative Electrode Materials}}},
  author = {Thorne, J S and Sanderson, R J and Dahn, J R and Dunlap, R A},
  year = {2010},
  volume = {157},
  pages = {A1085},
  issn = {00134651},
  doi = {10.1149/1.3476311},
  abstract = {Thin-film combinatorial sputter-deposited Sn\textendash Cu\textendash C alloys for negative electrodes of Li-ion batteries were characterized using electron microprobe energy-dispersive spectroscopy, X-ray diffraction, electrochemical methods, and 119Sn M\"ossbauer effect spectroscopy. Combinatorial libraries with nominal compositions SnxCuyC1-x-y with x = 0.49, x = 0.39, and x = 0.25 0 y 1 - x and SnxCuyC1-x-y with y/x = 6/5 0 1 - x - y 0.45 were investigated. The addition of carbon was responsible for a decrease in grain size and an increase in specific capacity, which approached the calculated value based on 4.4Li/Sn + 0.5Li/C. M\"ossbauer effect spectra were compared with differential capacity dQ/dV vs V and it was determined that the sample with the best capacity retention most closely resembled nanostructured Cu6Sn5 grains embedded in a C matrix, yielding over 90\% capacity retention after 30 cycles. However, changes in dQ/dV vs V suggested that regions of Cu6Sn5 were steadily growing or aggregating as Li was cycled, which may be a limiting factor in later cycles.},
  file = {/Users/shyue/Zotero/storage/XCZGXRVU/2010 - Thorne et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{thorneStructureElectrochemistryNaxFexMn1xO22012,
  title = {Structure and {{Electrochemistry}} of {{NaxFexMn1}}-{{xO2}} (1.0 \textbackslash textless= x \textbackslash textless= 0.5) for {{Na}}-{{Ion Battery Positive Electrodes}}},
  author = {Thorne, J. S. and a. Dunlap, R. and Obrovac, M. N.},
  year = {2012},
  month = dec,
  volume = {160},
  pages = {A361--A367},
  issn = {0013-4651},
  doi = {10.1149/2.058302jes},
  abstract = {The primary objective of research activities in Na-ion battery development is the implementation of inexpensive, sustainable and environmentally friendly battery materials. Here we report an investigation of NaxFexMn1-xO2 electrode materials which contain elements commonly found in the earth's crust, have very low toxicity and cost, and can be prepared in open air atmosphere using simple procedures. Samples with x\textbackslash textgreater0.65 were found to have the same structure as O3 {$\alpha$}-NaFeO2 under selected synthesis conditions. Samples with x \textbackslash textless 0.65 did not have the P2 or O3 structures, but retained a layered structure in which staging likely occurs. Samples having x = 0.5 were found to cycle reversibly at a capacity over 170 mAh/g (corresponding to a theoretical energy density of approximately 460 Wh/kg) with 85\% capacity retention after 20 cycles. When the capacity is restricted to 135 mAh/g (340 Wh/kg), capacity retention approaches 95\% after 20 cycles.},
  file = {/Users/shyue/Zotero/storage/73P67TBP/2012 - Thorne, Dunlap, Obrovac - Journal of the Electrochemical Society(2).pdf},
  journal = {Journal of the Electrochemical Society},
  number = {2}
}

@article{tianCompatibilityIssuesElectrodes2017,
  title = {Compatibility Issues between Electrodes and Electrolytes in Solid-State Batteries},
  author = {Tian, Yaosen and Shi, Tan and Richards, William Davidson and Li, Juchuan and Kim, Jae Chul and Bo, Shouhang and Ceder, Gerbrand},
  year = {2017},
  volume = {10},
  pages = {1150--1166},
  issn = {1754-5692},
  doi = {10.1039/C7EE00534B},
  abstract = {Remarkable success has been achieved in the discovery of ceramic alkali superionic conductors as electrolytes in solid-state batteries; however, obtaining a stable interface between these electrolytes and electrodes is difficult. Only limited studies on the compatibility between electrodes and solid electrolytes have been reported, partially because of the need for expensive instrumentation and special cell designs. Without simple yet powerful tools, these compatibility issues cannot be systematically investigated, thus hindering the generalization of design rules for the integration of solid-state battery components. Herein, we present a methodology that combines density functional theory calculations and simple experimental techniques such as X-ray diffraction, simultaneous differential scanning calorimetry and thermal gravimetric analysis, and electrochemistry to efficiently screen the compatibility of numerous electrode/electrolyte pairs. We systemically distinguish between the electrochemical stability of the solid-state conductor, which is relevant wherever the electrolyte contacts an electron pathway, and the electrochemical stability of the electrode/electrolyte interfaces. For the solid electrolyte, we are able to computationally derive an absolute thermodynamic stability voltage window, which is small for Na3PS4 and Na3PSe4, and a larger voltage window which can be kinetically stabilized. The experimental stability, when measured with reliable techniques, falls between these thermodynamic and kinetic limits. Employing a Na solid-state system as an example, we demonstrate the efficiency of our method by finding the most stable system (NaCrO2|Na3PS4|Na{$\lnot$}\textendash Sn) within a selected chemical space (more than 20 different combinations of electrodes and electrolytes). Important selection criteria for the cathode, electrolyte, and anode in solid-state batteries are also derived from this study. The current method not only provides an essential guide for integrating all-solid-state battery components but can also significantly accelerate the expansion of the electrolyte/electrode compatibility data.},
  journal = {Energy Environ. Sci.},
  number = {5}
}

@article{tianConcentrationTemperatureQuenching2012,
  title = {Concentration and Temperature Quenching Mechanisms of {{Dy}} 3 Luminescence in {{BaGd 2ZnO}} 5 Phosphors},
  author = {Tian, Bining and Chen, Baojiu and Tian, Yue and Sun, Jiashi and Li, Xiangping and Zhang, Jinsu and Zhong, Haiyang and Cheng, Lihong and Hua, Ruinian},
  year = {2012},
  volume = {73},
  pages = {1314--1319},
  issn = {00223697},
  doi = {10.1016/j.jpcs.2012.06.016},
  abstract = {BaGd 2ZnO 5:Dy 3 phosphors were synthesized by a traditional solid-state reaction. The crystal structure of the phosphors was characterized by X-ray diffraction (XRD). The blue emission (456 nm) corresponding to 4H 15/2??? 6H 15/2 transition was observed at higher sample temperatures, and the population mechanism of 4H 15/2 level was assigned to the thermal excitation of 4F 9/2 level. The fluorescence concentration quenching of 4F 9/2 level was studied based on Van Uitert's model, and that the electric dipole-dipole interaction was confirmed to be the responsible mechanism for the energy transfer between Dy 3 ions. Finally, the fluorescence thermal quenching of 4F 9/2 level was studied, and the crossover effect was found to be the main physical mechanism for the fluorescence temperature quenching of Dy 3. ?? 2012 Elsevier Ltd. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/TDKMLC7X/2012 - Tian et al. - Journal of Physics and Chemistry of Solids.pdf},
  journal = {Journal of Physics and Chemistry of Solids},
  keywords = {A. Optical materials,C. X-ray diffraction,D. Luminescence,D. Optical properties},
  number = {11}
}

@article{tianExploringElectrochemicalWindows2012,
  title = {Exploring Electrochemical Windows of Room-Temperature Ionic Liquids: A Computational Study.},
  author = {Tian, Yong-Hui and Goff, George S and Runde, Wolfgang H and Batista, Enrique R},
  year = {2012},
  month = oct,
  volume = {116},
  pages = {11943--52},
  issn = {1520-5207},
  doi = {10.1021/jp303915c},
  abstract = {Room-temperature ionic liquids (RTILs) are regarded as green solvents due to their low volatility, low flammability, and thermal stability. RTILs exhibit wide electrochemical windows, making them prime candidates as media for electrochemically driven reactions such as electro-catalysis and electro-plating for separations applications. Therefore, understanding the factors determining edges of the electrochemical window, the electrochemical stability of the RTILs, and the degradation products is crucial to improve the efficiency and applicability of these systems. We present here computational investigations of the electrochemical properties of a variety of RTILs covering a wide range of electrochemical windows. We proposed four different approaches with different degrees of approximation and computational cost from gas-phase calculations to full explicit solvation models. It was found that, whereas the simplest model has significant flaws in accuracy, implicit and explicit solvent models can be used to reliably predict experimental data. The general trend of electrochemical windows of the RTILs studied is well reproduced, showing that it increases in the order of imidazolium \textbackslash textless ammonium \textbackslash textless pyrrolidinium \textbackslash textless phosphonium giving confidence to the methodology presented to use it in screening studies of ionic liquids.},
  file = {/Users/shyue/Zotero/storage/YK7YGANN/2012 - Tian et al. - The journal of physical chemistry. B.pdf},
  journal = {The journal of physical chemistry. B},
  number = {39},
  pmid = {22946441}
}

@article{tianNaStorageElectrode2016,
  title = {A {{Na}}+-Storage Electrode Material Free of Potential Plateaus and Its Application in Electrochemical Capacitors},
  author = {Tian, Shengfeng and Qi, Li and Wang, Hongyu},
  year = {2016},
  volume = {289},
  pages = {194--198},
  issn = {01672738},
  doi = {10.1016/j.ssi.2016.03.010},
  file = {/Users/shyue/Zotero/storage/S4994YH8/2016 - Tian, Qi, Wang - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {sodium-ion capacitors}
}

@article{tianQuantumChemicalAided2009,
  title = {Quantum Chemical Aided Molecular Design of Ionic Liquids as Green Electrolytes},
  author = {Tian, G. and Zhou, X. and Li, J. and Hua, Y.},
  year = {2009},
  volume = {19},
  pages = {1639--1644},
  file = {/Users/shyue/Zotero/storage/IMC7RNLB/2009 - Tian et al. - Transactions of Nonferrous Metals Society of China.pdf},
  journal = {Transactions of Nonferrous Metals Society of China},
  number = {6}
}

@article{tikekarDesignPrinciplesElectrolytes2016,
  title = {Design Principles for Electrolytes and Interfaces for Stable Lithium-Metal Batteries},
  author = {Tikekar, Mukul D. and Choudhury, Snehashis and Tu, Zhengyuan and Archer, Lynden A.},
  year = {2016},
  month = sep,
  volume = {1},
  pages = {16114},
  issn = {2058-7546},
  doi = {10.1038/nenergy.2016.114},
  abstract = {The future of electrochemical energy storage hinges on the advancement of science and technology that enables recharge- able batteries that utilize reactive metals as anodes. With specific capacity more than ten times that of the LiC 6 anode used in present-day lithium-ion batteries, cells based on Li-metal anodes are of particular interest. Effective strategies for stabilizing the anode in such cells are now understood to be a requirement for progress on exceptional storage technologies, including Li\textendash S and Li\textendash O 2 batteries. Multiple challenges\textemdash parasitic reactions of Li-metal with liquid electrolytes, unstable and dendritic electrodeposition, and dendrite-induced short circuits\textemdash derailed early efforts to commercialize such lithium-metal batteries. Here we consider approaches for rationally designing electrolytes and Li-metal/electrolyte interfaces for stable, dendrite-free operation of lithium-metal batteries. On the basis of fundamental understanding of the failure modes of reactive metal anodes, we discuss the key variables that govern the stability of electrodeposition at the Li anode and propose a universal framework for designing stable electrolytes and interfaces for lithium-metal batteries.},
  file = {/Users/shyue/Zotero/storage/GHRDWKQV/2016 - Tikekar et al. - Nature Energy.pdf},
  journal = {Nature Energy},
  number = {9}
}

@article{tillementElectrochemicalStudiesMixed1992,
  title = {Electrochemical Studies of Mixed Valence {{NASICON}}},
  author = {Tillement, O and Angenault, J. and Couturier, J.C. and Quarton, M.},
  year = {1992},
  month = jul,
  volume = {53-56},
  pages = {391--399},
  issn = {01672738},
  abstract = {Reversible intercalation of sodium in different NASICON materials with various cationic or transition metal composition has been achieved electrochemically at room temperature. EMF and incremental capacity curves provide some evidences for a structural ordering of sodium during intercalation which depends on Na+-content. In this paper we try to explain the mechanisms of the Na+-repartition.},
  file = {/Users/shyue/Zotero/storage/8WSAR24R/1992 - Tillement et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics}
}

@article{tillementMixedConductivityNASICON1991,
  title = {Mixed Conductivity of the {{NASICON}} Phase {{Na2}}+x+{{yZr1}}-{{yFeIIxFeIII1}}-x+y({{PO4}})3},
  author = {Tillement, O and Angenault, J. and Couturier, J.C. and Quarton, M.},
  year = {1991},
  month = feb,
  volume = {44},
  pages = {299--303},
  issn = {01672738},
  abstract = {The Na2+x+yZr1-yFeIIxFeIII1-x+y(PO4)3 solid solution with NASICON-type structure (R c) occurs for y=0 (0x1) and x+y=1 (0y0.5). Electrical conductivity reaches a maximum for Na2.3ZrFeII0.3FeIII0.7(PO4)3 {$\sigma$}300\textdegree C=4\texttimes 10-3 S cm-1, ionic transport number {$\tau$}i=0.95 and for Na3Zr0.67FeII0.67FeIII0.67(PO4)3 the ionic and electronic components are equal. For Na2+xZrFeIIxFeIII1-x(PO4)3 solid solution the nearness of ionic and electronic activation energies seems to be fortuitous.},
  file = {/Users/shyue/Zotero/storage/Z7N6CM3Z/1991 - Tillement et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  number = {3-4}
}

@article{tiradoElectrochemicalLithiumSodium1998,
  title = {Electrochemical Lithium and Sodium Intercalation into {{TaFe1}}.{{25Te3}}},
  author = {Tirado, J. L. and Vicente, C. P{\'e}rez and Jumas, J. C. and S{\'a}nchez, L. and Tirado, J. L. and Vicente, C. P{\'e}rez and Jumas, J. C.},
  year = {1998},
  month = aug,
  volume = {2},
  pages = {328--333},
  issn = {1432-8488},
  doi = {10.1007/s100080050108},
  abstract = {Lithium and sodium have been topotactically inserted in the lattice of TaFe1.25Te3 by electrochemical procedures. The existence of electronically unequivalent sites occupied by tellurium atoms conditions a two-step insertion process. In each step, the alkali metal ions occupy empty sites in the structure which are coordi- nated by tellurium atoms of a dierent set of sites. The thermodynamic and kinetic parameters of LixTaFe1.25Te3 and NaxTaFe1.25Te3 have been deter- mined and compared with other inserted binary and ternary chalcogenides. The values of the free energy of intercalation are less negative than those previously re- ported for TaTe2 and close to those found for the mis\textregistered t layer compound (PbS)1.13TaS2. The values of alkali metal ion diusivity are closer to those reported for the binary telluride, due to the similarities in the atoms ex- posed to the interlayer space.},
  file = {/Users/shyue/Zotero/storage/W9NP9QDX/1998 - Tirado et al. - Journal of Solid State Electrochemistry.pdf},
  journal = {Journal of Solid State Electrochemistry},
  keywords = {Alkali metal,Electrochemical intercalation reaction,intercalation,Lithium,sodium battery,sodium insertion,Tantalum iron telluride},
  number = {5}
}

@article{togoEvolutionCrystalStructures2013,
  title = {Evolution of Crystal Structures in Metallic Elements},
  author = {Togo, Atsushi and Tanaka, Isao},
  year = {2013},
  volume = {87},
  pages = {1--6},
  issn = {10980121},
  doi = {10.1103/PhysRevB.87.184104},
  abstract = {Crystal structures of metals are often treated as dense packing of atomic spheres. Face-centered cubic and hexagonal close-packed structures are favored in many metals. Long-period-stacking structures such as 9R are sometimes formed. However, nonclose packed structures such as body centered cubic and \$\o mega\$ are formed depending upon chemistry and process conditions. Even in metallic elements, it is a priori unknown how such close/nonclose packed structures are formed and what are their interrelationships. In the present study we show a simple algorithm for automated searching of the phase-transition pathway based upon first-principles calculations, which is applied to systematically pursue the evolution of crystal structures. Following the present algorithm, dynamical stability and interrelationships of different structures generated from a simple cubic structure are revealed for seven metallic elements. Effects of pressure are examined as well. The powerfulness of the automated method to investigate the nature of the phase transition and to predict as-yet-unknown metastable structures is demonstrated.},
  file = {/Users/shyue/Zotero/storage/X2XW9SFV/2013 - Togo, Tanaka - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {18}
}

@article{togoFirstPrinciplesPhonon2015,
  title = {First Principles Phonon Calculations in Materials Science},
  author = {Togo, Atsushi and Tanaka, Isao},
  year = {2015},
  volume = {108},
  pages = {1--5},
  issn = {13596462},
  doi = {10.1016/j.scriptamat.2015.07.021},
  abstract = {Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is an open source code for such calculations launched by the present authors, which has been world-widely used. Here we demonstrate phonon properties with fundamental equations and show examples how the phonon calculations are applied in materials science.},
  file = {/Users/shyue/Zotero/storage/DJ42Y4LE/2015 - Togo, Tanaka - Scripta Materialia.pdf},
  journal = {Scripta Materialia},
  keywords = {First principles phonon calculation,Thermal ellipsoid,Thermal expansion}
}

@article{togoFirstprinciplesPhononCalculations2010,
  title = {First-Principles Phonon Calculations of Thermal Expansion in {{Ti 3SiC2}}, {{Ti3AlC2}}, and {{Ti 3GeC2}}},
  author = {Togo, Atsushi and Chaput, Laurent and Tanaka, Isao and Hug, Gilles},
  year = {2010},
  volume = {81},
  pages = {1--6},
  issn = {10980121},
  doi = {10.1103/PhysRevB.81.174301},
  abstract = {Thermal properties of ternary carbides with composition Ti3SiC2, Ti3AlC2,\$\textbackslash backslash\$nand Ti3GeC2 were studied using the first-principles phonon calculations.\$\textbackslash backslash\$nThe thermal expansions, the heat capacities at constant pressure,\$\textbackslash backslash\$nand the isothermal bulk moduli at finite temperatures were obtained\$\textbackslash backslash\$nunder the quasiharmonic approximation. Comparisons were made with\$\textbackslash backslash\$nthe available experimental data and excellent agreements were obtained.\$\textbackslash backslash\$nPhonon band structures and partial density of states were investigated.\$\textbackslash backslash\$nThese compounds present unusual localized phonon states at low frequencies,\$\textbackslash backslash\$nwhich are due to atomiclike vibrations parallel to the basal plane\$\textbackslash backslash\$nof the Si, Al, or Ge elements.},
  file = {/Users/shyue/Zotero/storage/GMNMNX44/2010 - Togo et al. - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {17}
}

@book{togoPhonopyDB,
  title = {{{PhonopyDB}}},
  author = {Togo, Atsushi}
}

@article{tokudaHowIonicAre2006,
  title = {How Ionic Are Room-Temperature Ionic Liquids? {{An}} Indicator of the Physicochemical Properties},
  author = {Tokuda, H and Tsuzuki, S and Susan, M A B H and Hayamizu, K and Watanabe, M},
  year = {2006},
  volume = {110},
  pages = {19593--19600},
  file = {/Users/shyue/Zotero/storage/L6AUY4WZ/2006 - Tokuda et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{tokudaPhysicochemicalPropertiesStructures2004,
  title = {Physicochemical Properties and Structures of Room Temperature Ionic Liquids. 1. {{Variation}} of Anionic Species},
  author = {Tokuda, H and Hayamizu, K and Ishii, K and Abu Bin Hasan Susan, M and Watanabe, M},
  year = {2004},
  volume = {108},
  pages = {16593--16600},
  file = {/Users/shyue/Zotero/storage/UDVLT8W9/2004 - Tokuda et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{tomasiMolecularPropertiesSolution2002,
  title = {Molecular Properties in Solution Described with a Continuum Solvation Model},
  author = {Tomasi, Jacopo and Cammi, Roberto and Mennucci, Benedetta and Cappelli, Chiara and Corni, Stefano},
  year = {2002},
  volume = {4},
  pages = {5697--5712},
  issn = {14639076},
  doi = {10.1039/b207281p},
  file = {/Users/shyue/Zotero/storage/L562X5LD/2002 - Tomasi et al. - Physical Chemistry Chemical Physics.pdf},
  journal = {Physical Chemistry Chemical Physics}
}

@article{tomasiQuantumMechanicalContinuum2005,
  title = {Quantum Mechanical Continuum Solvation Models.},
  author = {Tomasi, Jacopo and Mennucci, Benedetta and Cammi, Roberto},
  year = {2005},
  month = aug,
  volume = {105},
  pages = {2999--3093},
  issn = {0009-2665},
  doi = {10.1021/cr9904009},
  file = {/Users/shyue/Zotero/storage/9XYKQPZ3/2005 - Tomasi, Mennucci, Cammi - Chemical reviews.pdf},
  journal = {Chemical reviews},
  number = {8},
  pmid = {16092826}
}

@article{tomovskiGeneralizedSpaceTime2012,
  title = {Generalized Space\textendash Time Fractional Diffusion Equation with Composite Fractional Time Derivative},
  author = {Tomovski, {\v Z}ivorad and Sandev, Trifce and Metzler, Ralf and Dubbeldam, Johan},
  year = {2012},
  month = apr,
  volume = {391},
  pages = {2527--2542},
  issn = {03784371},
  doi = {10.1016/j.physa.2011.12.035},
  file = {/Users/shyue/Zotero/storage/744BTHQP/2012 - Tomovski et al. - Physica A Statistical Mechanics and its Applications.pdf},
  journal = {Physica A: Statistical Mechanics and its Applications},
  keywords = {composite fractional derivative,feller fractional derivative,fractional diffusion equation,riesz},
  number = {8}
}

@book{top500.orgExponentialGrowthSupercomputing2016,
  title = {Exponential Growth of Supercomputing Power},
  author = {{Top500.org}},
  year = {2016}
}

@article{torrieroPhysicalElectrochemicalProperties2009,
  title = {Physical and Electrochemical Properties of Thioether-Functionalized Ionic Liquids.},
  author = {Torriero, Angel a J and Siriwardana, Amal I and Bond, Alan M and Burgar, Iko M and Dunlop, Noel F and Deacon, Glen B and MacFarlane, Douglas R},
  year = {2009},
  month = aug,
  volume = {113},
  pages = {11222--31},
  issn = {1520-6106},
  doi = {10.1021/jp9046769},
  abstract = {The preparation and characterization of a series of ionic liquids based on S-alkyl thiolonium, S-alkyl thiotetrazolium, or S-alkyl thiobenzolium cations coupled with bis(trifluoromethanesulfonyl)amide, trifluoromethanesulfonate, alkyl phosphate, chloride, and hexafluorophosphate anions are reported. All are liquid at room temperature, except the chloride salt, which has a melting point of 92 degrees C. The electrochemical characteristics of this class of ionic liquid have been determined by cyclic voltammetry. Potential windows of the ionic liquids have been obtained at glassy carbon, platinum, and gold electrodes and found to be the largest at glassy carbon, but are limited by oxidation of the thioether-functionalized cation. The voltammetry of IUPAC reference potential scale systems, ferrocene/ferrocenium, cobaltocenium/cobaltocene, and decamethylferrocene/decamethylferrocenium have been evaluated, with the last being most widely applicable. Nonadditivity of Faradaic current is found in the voltammograms of decamethylferrocene in the presence of ferrocene and cobaltocenium. Diffusion coefficient, viscosity, ionic conductivity, double layer capacitance, and other physical properties have also been measured. The dependence of the diffusion coefficient vs viscosity follows the Stokes-Einstein relationship. The properties of the ionic liquids are compared with the related imidazolium family of ionic liquids.},
  file = {/Users/shyue/Zotero/storage/QTKE9Y75/2009 - Torriero et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {32},
  pmid = {19627093}
}

@article{torumbaHybridExchangecorrelationFunctionals2008,
  title = {Hybrid Exchange-Correlation Functionals Applied to Hyperfine Interactions at Lanthanide and Actinide Impurities in {{Fe}}},
  author = {Torumba, D. and Nov{\'a}k, P. and Cottenier, S.},
  year = {2008},
  month = apr,
  volume = {77},
  pages = {155101},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.77.155101},
  journal = {Physical Review B},
  number = {15}
}

@article{toukmajiEwaldSummationTechniques1996,
  title = {Ewald Summation Techniques in Perspective: {{A}} Survey},
  author = {Toukmaji, A. and Board, J. A.},
  year = {1996},
  volume = {95},
  pages = {73--92},
  issn = {0010-4655},
  abstract = {The simulation of large macromolecular systems has been and remains a challenging problem. There is a general presumption that simulations carried in periodic boundary conditions (PBC) are often the most appropriate to suppress boundary effects. To this end, Ewald summation has been employed to handle long ranged interactions in PBC. There has been a great deal of research targeted at improving the efficiency of Ewald summation, an O(N-2) algorithm in its traditional formulation, where N is the number of particles in the system. This paper reviews Ewald summation techniques by surveying conventional as well as state of the art efficient methods. Conventional methods, such as tabulation and approximation, are first re-examined along with an O(N-3/2) method. Fourier-based approaches which have reduced the complexity to O(N log(N)) are presented. Multipole expansion techniques, suggested as an alternative to Ewald sums, are reviewed and compared to Fourier methods. The computational efficiency of these new methods facilitates longer, larger and more realistic simulations.},
  journal = {Computer Physics Communications},
  keywords = {3 DIMENSIONS,ALGORITHM,algorithms,CELL MULTIPOLE METHOD,COMPUTER-SIMULATION,COULOMB,Ewald summation,fast multipole algorithm,molecular dynamics,MOLECULAR-DYNAMICS SIMULATION,ONE-COMPONENT PLASMA,particle-mesh algorithms,periodic boundary conditions,PERIODIC BOUNDARY-CONDITIONS,SUMS,SYSTEMS},
  number = {2-3}
}

@article{toumarVacancyOrderingO3Type2015,
  title = {Vacancy {{Ordering}} in {{O3}}-{{Type Layered Metal Oxide Sodium}}-{{Ion Battery Cathodes}}},
  author = {Toumar, Alexandra J. and Ong, Shyue Ping and Richards, William Davidson and Dacek, Stephen and Ceder, Gerbrand},
  year = {2015},
  volume = {4},
  pages = {064002},
  issn = {2331-7019},
  doi = {10.1103/PhysRevApplied.4.064002},
  abstract = {Current state-of-the-art Na-ion battery cathodes are selected from the broad chemical space of layered first-row transition-metal (TM) oxides. Unlike their lithium-ion counterparts, seven first-row layered TM oxides can intercalate Na ions reversibly. Their voltage curves indicate significant and numerous reversible phase transformations during electrochemical cycling. These transformations are not yet fully understood but arise from Na-ion vacancy ordering and metal oxide slab glide. In this study, we investigate the nature of vacancy ordering within the O3 host lattice framework. We generate predicted electrochemical voltage curves for each of the Na-ion intercalating layered TM oxides by using a high-throughput framework of density-functional-theory calculations. We determine a set of vacancy-ordered phases appearing as ground states in all NaxMO2 systems and investigate the energy effect of the stacking of adjacent layers.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/5S2X345Z/2015 - Toumar et al. - Physical Review Applied.pdf},
  journal = {Physical Review Applied},
  number = {6}
}

@article{toyouraMachinelearningbasedSelectiveSampling2016,
  title = {Machine-Learning-Based Selective Sampling Procedure for Identifying the Low-Energy Region in a Potential Energy Surface: {{A}} Case Study on Proton Conduction in Oxides},
  author = {Toyoura, Kazuaki and Hirano, Daisuke and Seko, Atsuto and Shiga, Motoki and Kuwabara, Akihide and Karasuyama, Masayuki and Shitara, Kazuki and Takeuchi, Ichiro},
  year = {2016},
  volume = {93},
  pages = {1--11},
  issn = {24699969},
  doi = {10.1103/PhysRevB.93.054112},
  abstract = {In this paper, we propose a selective sampling procedure to preferentially evaluate a potential energy surface (PES) in a part of the configuration space governing a physical property of interest. The proposed sampling procedure is based on a machine learning method called the Gaussian process (GP), which is used to construct a statistical model of the PES for identifying the region of interest in the configuration space. We demonstrate the efficacy of the proposed procedure for atomic diffusion and ionic conduction, specifically the proton conduction in a well-studied proton-conducting oxide, barium zirconate BaZrO3. The results of the demonstration study indicate that our procedure can efficiently identify the low-energy region characterizing the proton conduction in the host crystal lattice, and that the descriptors used for the statistical PES model have a great influence on the performance.},
  file = {/Users/shyue/Zotero/storage/BM4Q6UGM/2016 - Toyoura et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {5}
}

@article{tracyPolaronMobilityDisordering2016,
  title = {Polaron {{Mobility}} and {{Disordering}} of the {{Sodium Sublattice}} in {{Triphylite}}-{{Na}} \textbackslash textlesssub\textbackslash textgreaterx\textbackslash textless/Sub\textbackslash textgreater {{FePO}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater},
  author = {Tracy, S. J. and Mauger, L. and Smith, H. L. and Tan, H. J. and Herriman, J. E. and Xiao, Yuming and Fultz, B.},
  year = {2016},
  pages = {acs.chemmater.6b00226},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b00226},
  file = {/Users/shyue/Zotero/storage/2HJFQN54/2016 - Tracy et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{tradStudyLayeredIron2010,
  title = {Study of a {{Layered Iron}}({{III}}) {{Phosphate Phase Na}}[Sub 3]{{Fe}}[Sub 3]({{PO}}[Sub 4])[Sub 4] {{Used}} as {{Positive Electrode}} in {{Lithium Batteries}}},
  author = {Trad, Khiem and Carlier, Dany and Wattiaux, Alain and Ben Amara, Mongi and Delmas, Claude},
  year = {2010},
  volume = {157},
  pages = {A947},
  issn = {00134651},
  doi = {10.1149/1.3442365},
  abstract = {The layered Na3Fe3PO44 phase prepared by solid-state reaction was studied as positive electrode in lithium batteries. Up to 1.9 Li+ ions/f.u. could be intercalated, and only 1.7 Li+ ions could be extracted between 4.5 and 2 V vs Li+/Li with an average voltage of around 2.8 V. In situ and ex situ X-ray diffraction data and M\"ossbauer spectroscopy measurements indicate that the intercalation/deintercalation process occurs through a solid solution process and is reversible. To improve its electrochemical performances, Na3Fe3PO44 was also prepared via a hydrothermal method that leads to a significant particle size reduction. However, no clear improvements of the cycling performances were observed using this material as positive electrode in sodium and lithium batteries.},
  file = {/Users/shyue/Zotero/storage/43D4L4CV/2010 - Trad et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {8}
}

@article{tranAccurateBandGaps2009,
  title = {Accurate {{Band Gaps}} of {{Semiconductors}} and {{Insulators}} with a {{Semilocal Exchange}}-{{Correlation Potential}}},
  author = {Tran, Fabien and Blaha, Peter},
  year = {2009},
  month = jun,
  volume = {102},
  pages = {5--8},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.102.226401},
  abstract = {A modified version of the exchange potential proposed by Becke and Johnson [J. Chem. Phys. 124, 221101 (2006)] is tested on solids for the calculation of band gaps. The agreement with experiment is very good for all types of solids we considered (e.g., wide band gap insulators, sp semiconductors, and strongly correlated 3d transition-metal oxides) and is of the same order as the agreement obtained with the hybrid functionals or the GW methods. This semilocal exchange potential, which recovers the local-density approximation (LDA) for a constant electron density, mimics very well the behavior of orbital-dependent potentials and leads to calculations which are barely more expensive than LDA calculations. Therefore, it can be applied to very large systems in an efficient way.},
  file = {/Users/shyue/Zotero/storage/GJTP6MGS/2009 - Tran, Blaha - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {22}
}

@article{tranAlloyNegativeElectrodes2011,
  title = {Alloy {{Negative Electrodes}} for {{High Energy Density Metal}}-{{Ion Cells}}},
  author = {Tran, Tuan T. and Obrovac, M. N.},
  year = {2011},
  volume = {158},
  pages = {A1411},
  doi = {10.1149/2.083112jes},
  journal = {Journal of The Electrochemical Society},
  number = {12}
}

@article{tranAnisotropicWorkFunction2019,
  title = {Anisotropic Work Function of Elemental Crystals},
  author = {Tran, Richard and Li, Xiang-Guo and Montoya, Joseph H. and Winston, Donald and Persson, Kristin Aslaug and Ong, Shyue Ping},
  year = {2019},
  month = sep,
  volume = {687},
  pages = {48--55},
  issn = {00396028},
  doi = {10.1016/j.susc.2019.05.002},
  abstract = {The work function is a fundamental electronic property of a solid that varies with the facets of a crystalline surface. It is a crucial parameter in spectroscopy as well as materials design, especially for technologies such as thermionic electron guns and Schottky barriers. In this work, we present the largest database of calculated work functions for elemental crystals to date. This database contains the anisotropic work functions of more than 100 polymorphs of about 72 elements and up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively. The database has been rigorously validated against previous experimental and computational data where available. We also propose a weighted work function based on the Wulff shape that can be compared to measurements from polycrystalline specimens, and show that this weighted work function can be modeled empirically using simple atomic parameters. Furthermore, for the first time, we were able to analyze simple bond breaking rules for metallic systems beyond a maximum Miller index of one, allowing for a more generalized investigation of work function anisotropy.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/IFEAR9HB/Tran et al. - 2019 - Anisotropic work function of elemental crystals.pdf},
  journal = {Surface Science},
  keywords = {corresponding},
  language = {en}
}

@article{tranComputationalStudyMetallic2016,
  title = {Computational Study of Metallic Dopant Segregation and Embrittlement at {{Molybdenum}} Grain Boundaries},
  author = {Tran, Richard and Xu, Zihan and Zhou, Naixie and Radhakrishnan, Balachandran and Luo, Jian and Ong, Shyue Ping},
  year = {2016},
  volume = {117},
  pages = {91--99},
  doi = {10.1016/j.actamat.2016.07.005},
  abstract = {Mo and its alloys have been widely used as refractory materials owing to their excellent high temperature properties, but a critical limitation is their low ductility. Doping the grain boundaries (GBs) of Mo with metals such as Zr or Al have previously been demonstrated as a promising approach to address this shortcoming, whereas other alloy elements are known to embrittle the GBs. In this work, we investigated the segregation and strengthening/embrittling effects of 29 metallic dopants at the {$\Sigma$}5(310) tilt and {$\Sigma$}5(100) twist Mo GBs using density functional theory (DFT) calculations and empirical continuum models. In agreement with previous works for other metals, we find that the strain, as measured by the relative metallic radius versus Mo, is a good predictor of the segregation tendency, while the difference in cohesive energies between the dopant and Mo is a good predictor of the strengthening/embrittling effect. However, we find that dopant chemistry also plays a significant role in affecting segregation behavior at GBs, particularly in driving the formation of intermetallic precipitates or 2-D interfacial phases (complexions). We also show that the site preference of a dopant in the GB can lead to strengthening effects that deviate from those predicted using simple bond-breaking arguments. Assuming a fast cleavage model of fracture, Ta, Re, Os and W are predicted to have a weak strengthening effect on Mo for the {$\Sigma$}5(310) tilt GB, and Mn, Fe, Co and Nb are predicted to have reasonable strengthening effects for the {$\Sigma$}5(100) twist GB.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/FPWLNUIM/2016 - Tran et al. - Acta Materialia.pdf},
  journal = {Acta Materialia},
  keywords = {corresponding}
}

@article{tranHybridExchangecorrelationEnergy2006,
  title = {Hybrid Exchange-Correlation Energy Functionals for Strongly Correlated Electrons: {{Applications}} to Transition-Metal Monoxides},
  author = {Tran, Fabien and Blaha, Peter and Schwarz, Karlheinz and Nov{\'a}k, Pavel},
  year = {2006},
  month = oct,
  volume = {74},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.74.155108},
  file = {/Users/shyue/Zotero/storage/3D3QTHGC/2006 - Tran et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {15}
}

@article{tranInvestigationGasdiffusionelectrodeUsed2010,
  title = {Investigation of the Gas-Diffusion-Electrode Used as Lithium/Air Cathode in Non-Aqueous Electrolyte and the Importance of Carbon Material Porosity},
  author = {Tran, Chris and Yang, Xiao-Qing and Qu, Deyang},
  year = {2010},
  month = apr,
  volume = {195},
  pages = {2057--2063},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.10.012},
  file = {/Users/shyue/Zotero/storage/9V8BYXUX/2010 - Tran, Yang, Qu - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {7}
}

@article{tranSurfaceEnergiesElemental2016,
  title = {Surface Energies of Elemental Crystals},
  author = {Tran, Richard and Xu, Zihan and Radhakrishnan, Balachandran and Winston, Donald and Sun, Wenhao and Persson, Kristin A. and Ong, Shyue Ping},
  year = {2016},
  month = sep,
  volume = {3},
  pages = {160080},
  issn = {2052-4463},
  doi = {10.1038/sdata.2016.80},
  abstract = {The surface energy is a fundamental property of the different facets of a crystal that is crucial to the understanding of various phenomena like surface segregation, roughening, catalytic activity, and the crystal's equilibrium shape. Such surface phenomena are especially important at the nanoscale, where the large surface area to volume ratios leads to properties that are significantly different from the bulk. In this work, we present the largest database of the calculated surface energies of elemental crystals to date. This database contains the surface energies of more than 100 polymorphs of about 70 elements, up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively. Well-known reconstruction schemes are also accounted for. The database is systematically improvable and has been rigorously validated against previous experimental and computational data where available. We will describe the methodology used in constructing the database, and how it can be accessed for further studies and design of materials.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/4LB6VASF/2016 - Tran et al. - Scientific Data.pdf},
  journal = {Scientific Data},
  keywords = {corresponding,Nanowerk: https://www.nanowerk.com/nanotechnology-news/newsid=44531.php,Phys.org: https://phys.org/news/2016-09-world-largest-database-crystal-surfaces.html,UCSD: http://ucsdnews.ucsd.edu/pressrelease/researchers_build_worlds_largest_database_of_crystal_surfaces_and_shapes}
}

@article{treaseIdentifyingDistributionLiNi2016,
  title = {Identifying the {{Distribution}} of {{Al}} 3+ in {{LiNi}} 0.8 {{Co}} 0.15 {{Al}} 0.05 {{O}} 2},
  author = {Trease, Nicole M and Seymour, Ieuan D. and Radin, Maxwell D. and Liu, Haodong and Liu, Hao and Hy, Sunny and Chernova, Natalya and Parikh, Pritesh and Devaraj, Arun and Wiaderek, Kamila M and Chupas, Peter J. and Chapman, Karena W and Whittingham, M. Stanley and Meng, Ying Shirley and {Van der Van}, Anton and Grey, Clare P.},
  year = {2016},
  month = nov,
  volume = {28},
  pages = {8170--8180},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b02797},
  abstract = {The doping of Al into layered Li transition metal (TM) oxide cathode materials, LiTMO 2 , is known to improve the structural and thermal stability, although the origin of the enhanced properties is not well understood. The effect of aluminum doping on layer stabilization has been investigated using a combination of techniques to measure the aluminum distribution in layered LiNi 27 7 0.8 Co 0.15 Al 0.05 O 2 (NCA) over multiple length scales with Al and Li MAS NMR, local electrode atom probe (APT) tomography, X-ray and neutron diffraction, DFT, and SQUID magnetic susceptibility measurements. APT ion maps show a homogeneous distribution of Ni, Co, Al, and O 2 throughout the structure at the single particle level in agreement with the high-temperature phase diagram. 7 Li and 27 Al NMR indicates that the Ni 3+ ions undergo a dynamic Jahn-Teller (JT) distortion. 27 Al NMR spectra indicate that the Al reduces the strain associated with the JT distortion, by preferential electronic ordering of the JT lengthened bonds directed toward the Al 3+ ion. The ability to understand the complex atomic and orbital ordering around Al 3+ demonstrated in the current method will be useful for studying the local environment of Al 3+ in a range of transition metal oxide battery materials.},
  file = {/Users/shyue/Zotero/storage/Q8KGIS5Q/2016 - Trease et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {22}
}

@article{trejoElucidatingEvolvingAtomic2019,
  title = {Elucidating the {{Evolving Atomic Structure}} in {{Atomic Layer Deposition Reactions}} with in {{Situ XANES}} and {{Machine Learning}}},
  author = {Trejo, Orlando and Dadlani, Anup L. and De La Paz, Francisco and Acharya, Shinjita and Kravec, Rob and Nordlund, Dennis and Sarangi, Ritimukta and Prinz, Fritz B. and Torgersen, Jan and Dasgupta, Neil P.},
  year = {2019},
  month = nov,
  pages = {acs.chemmater.9b03025},
  issn = {0897-4756, 1520-5002},
  doi = {10.1021/acs.chemmater.9b03025},
  abstract = {Precision synthesis of thin films requires an improved mechanistic understanding of the structural evolution of materials at the atomic scale. Atomic layer deposition (ALD) is a critical nanofabrication technique that enables fine-tuning of atomic structure and thickness as a result of its layer-by-layer growth behavior. In this study, in situ X-ray absorption spectra of the S K-edge during ALD growth of ZnS thin films on TiO2 nanoparticles were collected and analyzed. The experimental results show that both sulfide and sulfate species form during the nucleation phase of ZnS on TiO2. As film growth proceeds, the S Kedge of the in situ ZnS film converges to that of a representative ex situ ALD ZnS film. By building representative atomistic models, a high-throughput screening method was developed to determine the most probable atomic configurations as the film structure evolves. The screening method consisted of a supervised machine learning analysis of thousands of simulated X-ray absorption near edge structure (XANES) spectra. Atomic-level insight was gained into changes in the coordination environment of surface species as they transitioned from the nucleation phase toward the crystalline ZnS phase. The experimental and computational strategies presented herein provide an example of how in situ synchrotron-based characterization can be leveraged using robust modeling approaches to elucidate the ordering of atoms during thin-film growth.},
  file = {/Users/shyue/Zotero/storage/5KZSHEGQ/Trejo et al. - 2019 - Elucidating the Evolving Atomic Structure in Atomi.pdf},
  journal = {Chemistry of Materials},
  language = {en}
}

@article{tremaineEnthalpiesFormationHeat1999,
  title = {Enthalpies of Formation and Heat Capacity Functions for Maricite,{{NaFePO4}}(Cr), and Sodium Iron({{III}}) Hydroxy Phosphate,{{Na3Fe}}({{PO4}})2{$\cdot$} ({{Na4}}/{{3H2}}/{{3O}})(Cr)},
  author = {Tremaine, P},
  year = {1999},
  month = oct,
  volume = {31},
  pages = {1307--1320},
  issn = {00219614},
  doi = {10.1006/jcht.1999.0542},
  file = {/Users/shyue/Zotero/storage/6VS5ERKI/1999 - Tremaine - The Journal of Chemical Thermodynamics.pdf},
  journal = {The Journal of Chemical Thermodynamics},
  keywords = {enthalpy of formation,enthalpy of solution,heat capacity,maricite,sodium},
  number = {10}
}

@article{treveyPreparationLi2SGeSe22010,
  title = {Preparation of {{Li2S}}\textendash{{GeSe2}}\textendash{{P2S5}} Electrolytes by a Single Step Ball Milling for All-Solid-State Lithium Secondary Batteries},
  author = {Trevey, James E. and Jung, Yoon Seok and Lee, Se-Hee},
  year = {2010},
  month = aug,
  volume = {195},
  pages = {4984--4989},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.02.042},
  file = {/Users/shyue/Zotero/storage/8D57X4T7/2010 - Trevey, Jung, Lee - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {15}
}

@article{trinkleChemistryDeformationHow2005,
  title = {The Chemistry of Deformation: How Solutes Soften Pure Metals.},
  author = {Trinkle, Dallas R and Woodward, Christopher},
  year = {2005},
  month = dec,
  volume = {310},
  pages = {1665--7},
  issn = {1095-9203},
  doi = {10.1126/science.1118616},
  abstract = {Solutes have been added to strengthen elemental metals, generating usable materials for millennia; in the 1960s, solutes were found to also soften metals. Despite the empirical correlation between the "electron number" of the solute and the change in strength of the material to which it is added, the mechanism responsible for softening is poorly understood. Using state-of-the-art quantum-mechanical methods, we studied the direct interaction of transition-metal solutes with dislocations in molybdenum. The interaction increases dramatically with increasing electron number and strongly influences the mechanisms responsible for plasticity in these materials. Our quantitative model explains solution softening of metals by using changes in energy and stress scales of plasticity from solutes.},
  file = {/Users/shyue/Zotero/storage/QWMKMJ84/2005 - Trinkle, Woodward - Science (New York, N.Y.).pdf},
  journal = {Science (New York, N.Y.)},
  number = {5754},
  pmid = {16339441}
}

@article{trioloRelaxationProcessesRoom2005,
  title = {Relaxation {{Processes}} in {{Room Temperature Ionic Liquids}}: {{The Case}} of 1-{{Butyl}}-3-{{Methyl Imidazolium Hexafluorophosphate}}},
  author = {Triolo, Alessandro and Russina, Olga and Hardacre, Christopher and Nieuwenhuyzen, Mark and Gonzalez, Miguel Angel and Grimm, Hans},
  year = {2005},
  volume = {109},
  pages = {22061--22066},
  file = {/Users/shyue/Zotero/storage/NMHZGPUK/2005 - Triolo et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{tripathiAlkaliionConductionPaths2011,
  title = {Alkali-Ion {{Conduction Paths}} in {{LiFeSO}} 4 {{F}} and {{NaFeSO}} 4 {{F Tavorite}}-{{Type Cathode Materials}}},
  author = {Tripathi, Rajesh and Gardiner, Grahame R and Islam, M Saiful and Nazar, Linda F},
  year = {2011},
  month = apr,
  volume = {23},
  pages = {2278--2284},
  issn = {0897-4756},
  doi = {10.1021/cm200683n},
  abstract = {A new family of fluorosulfates has attracted considerable attention as alternative positive electrode materials for rechargeable lithium batteries. However, an atomic-scale understanding of the ion conduction paths in these systems is still lacking, and this is important for developing strategies for optimization of the electrochemical properties. Here, the alkaliion transport behavior of both LiFeSO4F and NaFeSO4F are investigated by atomistic modeling methods. Activation energies for numerous ion migration paths through the complex structures are calculated. The results indicate that LiFeSO4F is effectively a three-dimensional (3D) lithium-ion conductor with an activation energy of {$\sim$}0.4 eV for long-range diffusion, which involve a combination of zigzag paths through [100], [010], and [111] tunnels in the open tavorite lattice. In contrast, for the related NaFeSO4F, only one direction ([101]) is found to have a relatively low activation energy (0.6 eV). This leads to a diffusion coefficient that is more than 6 orders of magnitude lower than any other direction, suggesting that NaFeSO4F is a one-dimensional (1D) Na-ion conductor.},
  file = {/Users/shyue/Zotero/storage/B4JFGJSK/2011 - Tripathi et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {atomistic modeling,conductor,ion transport,li-ion battery,lithium ion,lithium iron fluorosulfate,sodium ion conductor,sodium iron fluorosulfate},
  number = {8}
}

@article{tripathiNaionMobilityLayered2013,
  title = {Na-Ion Mobility in Layered {{Na2FePO4F}} and Olivine {{Na Fe}},{{Mn PO4}}},
  author = {Tripathi, R and Wood, S M and Islam, M S and Nazar, L F},
  year = {2013},
  volume = {6},
  pages = {2257--2264},
  issn = {1754-5692},
  doi = {10.1039/c3ee40914g},
  abstract = {The Na-ion battery is currently the focus of much research interest due to its cost advantages and the relative abundance of sodium as compared to lithium. Olivine NaMPO4 (M = Fe, Fe0.5Mn0.5, Mn) and layered Na2FePO4F are interesting materials that have been reported recently as attractive positive electrodes. Here, we report their Na-ion conduction behavior and intrinsic defect properties using atomistic simulation methods. In the olivines, Na ion migration is essentially restricted to the [010] direction along a curved trajectory, similar to that of LiMPO4, but with a lower migration energy (0.3 eV). However, Na/M antisite defects are also predicted to have a lower formation energy: the higher probability of tunnel occupation with a relatively immobile M2+ cation - along with a greater volume change on redox cycling - contributes to the poor electrochemical performance of the Na-olivine. Na+ ion conduction in Na2FePO4F is predicted to be two-dimensional (2D) in the interlayer plane with a similar low activation energy. The antisite formation energy is slightly higher; furthermore, antisite occupation would not be predicted to impede transport significantly owing to the 2D pathway. This factor, along with the much lower volume change on redox cycling, is undoubtedly responsible for the better electrochemical performance of the layered structure. Where volume change and structural effects do not incur impediments, Na-ion materials may present significant advantages over their Li counterparts.},
  journal = {Energy \& Environmental Science},
  keywords = {batteries,behavior,carbon,crystal-structure,electrochemical,electrode performance,fluorophosphate cathode materials,lithium-diffusion,properties,sodium-ion,voltage},
  number = {8}
}

@article{troparevskyAtomicSizesHumeRothery2015,
  title = {Beyond {{Atomic Sizes}} and {{Hume}}-{{Rothery Rules}}: {{Understanding}} and {{Predicting High}}-{{Entropy Alloys}}},
  author = {Troparevsky, M. Claudia and Morris, James R. and Daene, Markus and Wang, Yang and Lupini, Andrew R. and Stocks, G. Malcolm},
  year = {2015},
  month = oct,
  volume = {67},
  pages = {2350--2363},
  issn = {1047-4838},
  doi = {10.1007/s11837-015-1594-2},
  abstract = {\textcopyright{} 2015, The Minerals, Metals \& Materials Society. High-entropy alloys constitute a new class of materials that provide an excellent combination of strength, ductility, thermal stability, and oxidation resistance. Although they have attracted extensive attention due to their potential applications, little is known about why these compounds are stable or how to predict which combination of elements will form a single phase. In this article, we present a review of the latest research done on these alloys focusing on the theoretical models devised during the last decade. We discuss semiempirical methods based on the Hume-Rothery rules and stability criteria based on enthalpies of mixing and size mismatch. To provide insights into the electronic and magnetic properties of high-entropy alloys, we show the results of first-principles calculations of the electronic structure of the disordered solid-solution phase based on both Korringa\textendash Kohn\textendash Rostoker coherent potential approximation and large supercell models of example face-centered cubic and body-centered cubic systems. We also discuss in detail a model based on enthalpy considerations that can predict which elemental combinations are most likely to form a single-phase high-entropy alloy. The enthalpies are evaluated via first-principles ``high-throughput'' density functional theory calculations of the energies of formation of binary compounds, and therefore it requires no experimental or empirically derived input. The model correctly accounts for the specific combinations of metallic elements that are known to form single-phase alloys while rejecting similar combinations that have been tried and shown not to be single phase.},
  file = {/Users/shyue/Zotero/storage/IKV9RXTS/2015 - Troparevsky et al. - JOM.pdf},
  journal = {JOM},
  number = {10}
}

@article{tsaiHighefficiencyTwodimensionalRuddlesden2016,
  title = {High-Efficiency Two-Dimensional {{Ruddlesden}}\textendash{{Popper}} Perovskite Solar Cells},
  author = {Tsai, Hsinhan and Nie, Wanyi and Blancon, Jean-Christophe and Stoumpos, Constantinos C. and Asadpour, Reza and Harutyunyan, Boris and Neukirch, Amanda J. and Verduzco, Rafael and Crochet, Jared J. and Tretiak, Sergei and Pedesseau, Laurent and Even, Jacky and Alam, Muhammad A. and Gupta, Gautam and Lou, Jun and Ajayan, Pulickel M. and Bedzyk, Michael J. and Kanatzidis, Mercouri G. and Mohite, Aditya D.},
  year = {2016},
  month = jul,
  issn = {0028-0836},
  doi = {10.1038/nature18306},
  abstract = {Three-dimensional organic\textendash inorganic perovskites have emerged as one of the most promising thin-film solar cell materials owing to their remarkable photophysical properties1, 2, 3, 4, 5, which have led to power conversion efficiencies exceeding 20 per cent6, 7, with the prospect of further improvements towards the Shockley\textendash Queisser limit for a single-junction solar cell (33.5 per cent)8. Besides efficiency, another critical factor for photovoltaics and other optoelectronic applications is environmental stability and photostability under operating conditions9, 10, 11, 12, 13, 14, 15. In contrast to their three-dimensional counterparts, Ruddlesden\textendash Popper phases\textemdash layered two-dimensional perovskite films\textemdash have shown promising stability, but poor efficiency at only 4.73 per cent13, 16, 17. This relatively poor efficiency is attributed to the inhibition of out-of-plane charge transport by the organic cations, which act like insulating spacing layers between the conducting inorganic slabs. Here we overcome this issue in layered perovskites by producing thin films of near-single-crystalline quality, in which the crystallographic planes of the inorganic perovskite component have a strongly preferential out-of-plane alignment with respect to the contacts in planar solar cells to facilitate efficient charge transport. We report a photovoltaic efficiency of 12.52 per cent with no hysteresis, and the devices exhibit greatly improved stability in comparison to their three-dimensional counterparts when subjected to light, humidity and heat stress tests. Unencapsulated two-dimensional perovskite devices retain over 60 per cent of their efficiency for over 2,250 hours under constant, standard (AM1.5G) illumination, and exhibit greater tolerance to 65 per cent relative humidity than do three-dimensional equivalents. When the devices are encapsulated, the layered devices do not show any degradation under constant AM1.5G illumination or humidity. We anticipate that these results will lead to the growth of single-crystalline, solution-processed, layered, hybrid, perovskite thin films, which are essential for high-performance opto-electronic devices with technologically relevant long-term stability.},
  journal = {Nature}
}

@article{tsaiHighthroughputDiscoveryCharacterization2016,
  title = {High-Throughput Discovery and Characterization of Multicomponent Bulk Metallic Glass Alloys},
  author = {Tsai, Peter and Flores, Katharine M.},
  year = {2016},
  month = nov,
  volume = {120},
  pages = {426--434},
  issn = {13596454},
  doi = {10.1016/j.actamat.2016.08.068},
  abstract = {This work describes a high-throughput experimental method to characterize compositional trends in the glass forming ability and mechanical behavior of a ternary metallic alloy system. Continuously-graded composition libraries of Cu-Zr-Ti ternary alloys were produced by laser deposition, and continuous regions of glass-forming compositions were rapidly identified through an optical microscopy technique. By varying the laser processing parameters and thereby the cooling rate of the melt within each library, the composition with the greatest glass-forming ability within the range studied was determined to be Cu51.7Zr36.7Ti11.6. An alternative deposition scheme was applied to fabricate libraries containing a large array of discrete compositions. Instrumented nanoindentation was performed on the discrete libraries to establish compositional trends in the measured properties. The indentation modulus was observed to be strongly correlated with the Ti-content over the entire region of study, while the hardness was more sensitive to Cu for high Zr-contents and to Ti at lower Zr-contents. These trends could inform the design of new metallic glass alloys possessing an optimized balance of both ductility and glass forming ability.},
  file = {/Users/shyue/Zotero/storage/CIR33MHF/2016 - Tsai, Flores - Acta Materialia.pdf},
  journal = {Acta Materialia}
}

@article{tsaiImprovementWaterResistance2016,
  title = {Improvement of the {{Water Resistance}} of a {{Narrow}}-{{Band Red}}-{{Emitting SrLiAl}} 3 {{N}} 4 :{{Eu}} 2+ {{Phosphor Synthesized}} under {{High Isostatic Pressure}} through {{Coating}} with an {{Organosilica Layer}}},
  author = {Tsai, Yi-Ting and Nguyen, Hoang-Duy and Lazarowska, Agata and Mahlik, Sebastian and Grinberg, Marek and Liu, Ru-Shi},
  year = {2016},
  month = jul,
  pages = {1--6},
  issn = {14337851},
  doi = {10.1002/anie.201604427},
  file = {/Users/shyue/Zotero/storage/B7YMNXMF/2016 - Tsai et al. - Angewandte Chemie International Edition.pdf},
  journal = {Angewandte Chemie International Edition}
}

@article{tsaiStructuralOrderingCharge2015,
  title = {Structural {{Ordering}} and {{Charge Variation Induced}} by {{Cation Substitution}} in ({{Sr}},{{Ca}}){{AlSiN}}\textbackslash textlessinf\textbackslash textgreater3\textbackslash textless/Inf\textbackslash textgreater:{{Eu Phosphor}}},
  author = {Tsai, Yi Ting and Chiang, Chang Yang and Zhou, Wuzong and Lee, Jyh Fu and Sheu, Hwo Shuenn and Liu, Ru Shi},
  year = {2015},
  volume = {137},
  pages = {8936--8939},
  issn = {15205126},
  doi = {10.1021/jacs.5b06080},
  abstract = {Nitride phosphors are suitable for white light-emitting diode applications. In this study, the structure of phosphor has been modified through cation substitution to induce charge variation and a rearrangement of neighboring nitride clusters, and consequently enhance its luminescent behavior. Substitution of Ca2+ by Sr2+ cations expanded the lattice volume and the bc plane, but shortened the distance between the layers along the a axis. Lattice distortion of the framework introduced high-coordination sites in the Sr/Eu centers and adequate space, thereby facilitating charge variation of activators under reduced atmosphere, as detected through X-ray absorption near-edge structure spectroscopy. As such, the photoluminescent intensity of the phosphors increased by more than 10\$\textbackslash backslash\$\% and a blue shift occurred. The microstructures of the samples were also analyzed using high-resolution transmission electron microscopy. Cation substitution induced a special change in the anion environment, as indicated in the solid-state Raman spectra. Moreover, typical ordering variations in the SiN4 and AlN4 clusters are generated in the lattice. Meanwhile, neighbor sequence of (Si/Al)N4 around the divalent centers were observed through solid-state nuclear magnetic resonance spectroscopy. The modified ordering distribution resulted in a rigid structure and improved the thermal quenching behavior. Thermal stability has been enhanced by 10\$\textbackslash backslash\$\% at 473 K when x = 0.9 in SrxCa0.993-xAlSiN3:Eu2+0.007 compared with that at x = 0. This study promotes the research of neighbor sequence for selective tetrahedral sites such as Li, Mg, Al, and Si coordinated by N atoms in contact with cation sites.},
  file = {/Users/shyue/Zotero/storage/6UNKR6LP/2015 - Tsai et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {28},
  pmid = {26161898}
}

@article{tsentsiperTHERMALDECOMPOSITIONLITHIUM1968,
  title = {{{THERMAL DECOMPOSITION OF LITHIUM PEROXIDE}}},
  author = {Tsentsiper, A. B. and Kuznetsova, Z. I.},
  year = {1968},
  pages = {1873--1875},
  file = {/Users/shyue/Zotero/storage/UH425WVB/1968 - Tsentsiper, Kuznetsova - Lithium.pdf},
  journal = {Lithium}
}

@article{tshitoyanUnsupervisedWordEmbeddings2019,
  title = {Unsupervised Word Embeddings Capture Latent Knowledge from Materials Science Literature},
  author = {Tshitoyan, Vahe and Dagdelen, John and Weston, Leigh and Dunn, Alexander and Rong, Ziqin and Kononova, Olga and Persson, Kristin A. and Ceder, Gerbrand and Jain, Anubhav},
  year = {2019},
  month = jul,
  volume = {571},
  pages = {95--98},
  issn = {0028-0836, 1476-4687},
  doi = {10.1038/s41586-019-1335-8},
  file = {/Users/shyue/Zotero/storage/8CRH4R97/Tshitoyan et al. - 2019 - Unsupervised word embeddings capture latent knowle.pdf},
  journal = {Nature},
  language = {en},
  number = {7763}
}

@article{tsunashimaPhysicalElectrochemicalProperties2007,
  title = {Physical and Electrochemical Properties of Low-Viscosity Phosphonium Ionic Liquids as Potential Electrolytes},
  author = {Tsunashima, Katsuhiko and Sugiya, Masashi},
  year = {2007},
  volume = {9},
  pages = {2353--2358},
  doi = {10.1016/j.elecom.2007.07.003},
  file = {/Users/shyue/Zotero/storage/IQZKZBFA/2007 - Tsunashima, Sugiya - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {bis,imide anion,ionic liquids,potential window,quaternary phosphonium compounds,thermal decomposition,tri uoromethylsulfonyl}
}

@article{tsuruEffectSoluteAtoms2015,
  title = {Effect of Solute Atoms on Dislocation Motion in {{Mg}}: {{An}} Electronic Structure Perspective},
  author = {Tsuru, T. and Chrzan, D. C.},
  year = {2015},
  month = mar,
  volume = {5},
  pages = {8793},
  issn = {2045-2322},
  doi = {10.1038/srep08793},
  abstract = {Solution strengthening is a well-known approach to tailoring the mechanical properties of structural alloys. Ultimately, the properties of the dislocation/solute interaction are rooted in the electronic structure of the alloy. Accordingly, we compute the electronic structure associated with, and the energy barriers to dislocation cross-slip. The energy barriers so obtained can be used in the development of multiscale models for dislocation mediated plasticity. The computed electronic structure can be used to identify substitutional solutes likely to interact strongly with the dislocation. Using the example of a-type screw dislocations in Mg, we compute accurately the Peierls barrier to prismatic plane slip and argue that Y, Ca, Ti, and Zr should interact strongly with the studied dislocation, and thereby decrease the dislocation slip anisotropy in the alloy.},
  journal = {Scientific Reports}
}

@article{tsuzukiConformationalAnalysis1Butyl3methylimidazolium2008,
  title = {Conformational {{Analysis}} of 1-{{Butyl}}-3-Methylimidazolium by {{CCSD}}({{T}}) {{Level Ab Initio Calculations}}: {{Effects}} of {{Neighboring Anions}}},
  author = {Tsuzuki, Seiji and Arai, Asako Ayusawa and Nishikawa, Keiko},
  year = {2008},
  volume = {112},
  pages = {7739--7747},
  file = {/Users/shyue/Zotero/storage/BYSG8IHM/2008 - Tsuzuki, Arai, Nishikawa - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{tsuzukiMagnitudeDirectionalityInteraction2005,
  title = {Magnitude and Directionality of Interaction in Ion Pairs of Ionic Liquids: Relationship with Ionic Conductivity.},
  author = {Tsuzuki, Seiji and Tokuda, Hiroyuki and Hayamizu, Kikuko and Watanabe, Masayoshi},
  year = {2005},
  month = sep,
  volume = {109},
  pages = {16474--81},
  issn = {1520-6106},
  doi = {10.1021/jp0533628},
  abstract = {The intermolecular interaction energies of nine ion pairs of room temperature ionic liquids were studied by MP2/6-311G level ab initio calculations. The magnitude of the interaction energies of 1-ethyl-3-methylimidazolium (emim) complexes follows the trend CF(3)CO(2)(-) \textbackslash textgreater BF(4)(-) \textbackslash textgreater CF(3)SO(3)(-) \textbackslash textgreater (CF(3)SO(2))(2)N(-) approximately PF(6)(-) (-89.8, -85.2, -82.6, -78.8, and -78.4 kcal/mol, respectively). The interaction energies of BF(4)(-) complexes with emim, ethylpyridinium (epy), N-ethyl-N,N,N-trimethylammonium ((C(2)H(5))(CH(3))(3)N), and N-ethyl-N-methylpyrrolidinium (empro) are not very different (-85.2, -82.8, -84.6, and -84.4 kcal/mol, respectively), while the size of the orientation dependence of the interaction energies follows the trend emim \textbackslash textgreater epy approximately (C(2)H(5))(CH(3))(3)N \textbackslash textgreater empro. Comparison with the experimental ionic conductivities shows that the magnitude and directionality of the interaction energy of the ion pairs play a crucial role in determining the ionic dissociation/association dynamics in the ionic liquids. The electrostatic interaction is the major source of attraction between ions. The induction contribution is small but not negligible. The hydrogen bonding with the C(2)-H of imidazolium is not essential for the attraction in the ion pair. The interaction energy of the BF(4)(-) complex with 1-ethyl-2,3-dimethylimidazolium (em2im) (-81.8 kcal/mol) is only 4\% smaller than that of the emim complex.},
  file = {/Users/shyue/Zotero/storage/8TBI3XIM/2005 - Tsuzuki et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {34},
  pmid = {16853095}
}

@article{tullerSmallPolaronElectron1977,
  title = {Small Polaron Electron Transport in Reduced {{CeO2}} Single Crystals},
  author = {Tuller, H and Nowick, A. S.},
  year = {1977},
  volume = {38},
  pages = {859--867},
  issn = {00223697},
  doi = {10.1016/0022-3697(77)90124-X},
  abstract = {An investigation of the electrical properties of reduced ceria, CeO2-x, carried out on single crystals, shows that CeO2-x provides one of the clearest examples of hopping conduction and the small polaron mechanism. Included are conductivity and Seebeck coefficient measurements at constant x, obtained by sealing off the specimen chamber after reduction. The Seebeck coefficient is independent of temperature, suggesting that the number of carriers is constant. On the other hand, the mobility is activated, with activation energy Eh = 0.40 eV at small x and increasing to 0.52 eV at x = 0.25. The results for the mobility preexponential are consistent with the adiabatic theory of small polaron behavior. A puzzling feature of the Seebeck data as a function of x is that, for low x, the data fit the well-known Heikes formula, without a degeneracy factor of 2 for spin. Nevertheless, these data are interpreted to show that the proportion of mobile carriers decreases as x increases, presumably because of the presence of short-range ordered configurations which immobilize some carriers.},
  file = {/Users/shyue/Zotero/storage/QRFF9WHH/1977 - Tuller, Nowick - Journal of Physics and Chemistry of Solids.pdf},
  journal = {Journal of Physics and Chemistry of Solids},
  number = {8}
}

@article{turnerUseInitioCalculations2003,
  title = {Use of Ab {{Initio Calculations}} toward the {{Rational Design}} of {{Room Temperature Ionic Liquids}}},
  author = {a. Turner, Elizabeth and Pye, Cory C. and Singer, Robert D.},
  year = {2003},
  month = apr,
  volume = {107},
  pages = {2277--2288},
  issn = {1089-5639},
  doi = {10.1021/jp021694w},
  file = {/Users/shyue/Zotero/storage/X6JE8KZB/2003 - Turner, Pye, Singer - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A},
  number = {13}
}

@article{u.s.departmentofenergydoeEVEverywhereGrand2013,
  title = {{{EV Everywhere}} Grand Challenge Blueprint},
  author = {{U.S. Department of Energy (DOE)}},
  year = {2013},
  file = {/Users/shyue/Zotero/storage/6YRRLSUX/2013 - U.S. Department of Energy (DOE) - Unknown.pdf}
}

@article{uberuagaEffectCationOrdering2015,
  title = {Effect of {{Cation Ordering}} on {{Oxygen Vacancy Diffusion Pathways}} in {{Double Perovskites}}},
  author = {Uberuaga, Blas Pedro and Pilania, Ghanshyam},
  year = {2015},
  month = jul,
  pages = {150708153257001},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b01474},
  file = {/Users/shyue/Zotero/storage/7INASYEP/2015 - Uberuaga, Pilania - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{uberuagaRelationshipGrainBoundary2015,
  title = {The Relationship between Grain Boundary Structure, Defect Mobility, and Grain Boundary Sink Efficiency},
  author = {Uberuaga, Blas Pedro and Vernon, Louis J. and Martinez, Enrique and Voter, Arthur F.},
  year = {2015},
  month = aug,
  volume = {5},
  pages = {9095},
  issn = {2045-2322},
  doi = {10.1038/srep09095},
  abstract = {Nanocrystalline materials have received great attention due to their potential for improved functionality and have been proposed for extreme environments where the interfaces are expected to promote radiation tolerance. However, the precise role of the interfaces in modifying defect behavior is unclear. Using long-time simulations methods, we determine the mobility of defects and defect clusters at grain boundaries in Cu. We find that mobilities vary significantly with boundary structure and cluster size, with larger clusters exhibiting reduced mobility, and that interface sink efficiency depends on the kinetics of defects within the interface via the in-boundary annihilation rate of defects. Thus, sink efficiency is a strong function of defect mobility, which depends on boundary structure, a property that evolves with time. Further, defect mobility at boundaries can be slower than in the bulk, which has general implications for the properties of polycrystalline materials. Finally, we correlate defect energetics with the volumes of atomic sites at the boundary.},
  file = {/Users/shyue/Zotero/storage/TUWWTFTU/2015 - Uberuaga et al. - Scientific Reports.pdf},
  journal = {Scientific Reports},
  keywords = {structural properties},
  number = {1},
  pmid = {25766999}
}

@article{udrescuAIFeynmanPhysicsinspired2020,
  title = {{{AI Feynman}}: {{A}} Physics-Inspired Method for Symbolic Regression},
  shorttitle = {{{AI Feynman}}},
  author = {Udrescu, Silviu-Marian and Tegmark, Max},
  year = {2020},
  month = apr,
  volume = {6},
  pages = {eaay2631},
  issn = {2375-2548},
  doi = {10.1126/sciadv.aay2631},
  abstract = {A core challenge for both physics and artificial intelligence (AI) is symbolic regression: finding a symbolic expression that matches data from an unknown function. Although this problem is likely to be NP-hard in principle, functions of practical interest often exhibit symmetries, separability, compositionality, and other simplifying properties. In this spirit, we develop a recursive multidimensional symbolic regression algorithm that combines neural network fitting with a suite of physics-inspired techniques. We apply it to 100 equations from the               Feynman Lectures on Physics               , and it discovers all of them, while previous publicly available software cracks only 71; for a more difficult physics-based test set, we improve the state-of-the-art success rate from 15 to 90\%.},
  file = {/Users/shyue/Zotero/storage/98EQD5JI/Udrescu and Tegmark - 2020 - AI Feynman A physics-inspired method for symbolic.pdf},
  journal = {Science Advances},
  language = {en},
  number = {16}
}

@article{ueAnodicStabilitySeveral2002,
  title = {Anodic {{Stability}} of {{Several Anions Examined}} by {{Ab Initio Molecular Orbital}} and {{Density Functional Theories}}},
  author = {Ue, Makoto and Murakami, Akinori and Nakamura, Shinichiro},
  year = {2002},
  volume = {149},
  pages = {1572--1577},
  doi = {10.1149/1.1517579},
  file = {/Users/shyue/Zotero/storage/XMG8LW9T/2002 - Ue, Murakami, Nakamura - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {12}
}

@article{uedaAnalysisCe3Luminescence2011,
  title = {Analysis of {{Ce3}}+ Luminescence Quenching in Solid Solutions between {{Y3Al5O12}} and {{Y3Ga 5O12}} by Temperature Dependence of Photoconductivity Measurement},
  author = {Ueda, Jumpei and Tanabe, Setsuhisa and Nakanishi, Takayuki},
  year = {2011},
  volume = {110},
  pages = {1--6},
  issn = {00218979},
  doi = {10.1063/1.3632069},
  abstract = {Photocurrent excitation spectra were measured to investigate the quenching in the garnet solid solutions. Intense photocurrent excitation bands attributed to the lowest 5d(1) and the second lowest 5d(2) levels were observed in the Ce-doped Y(3)Al(2)Ga(3)O(12) (Ce:YAGG) and Y(3)Ga(5)O(12) (Ce:YGG). Based on the results of temperature dependence of photoconductivity, the 5d(1) and 5d(2) levels in the Ce:YAGG are found to be located below and within the conduction band, respectively, while both levels in the Ce:YGG are found to be located within its conduction band located at lower energy levels. In addition, the threshold of photoionization from the 4f level of Ce(3+) to the conduction band in the Ce:YAGG and Ce:YGG were estimated to be 3.2, and 2.8 eV, respectively. We conclude that the main quenching process in the Ce:YAGG is caused by the thermally stimulated ionization process with activation energy of 90 meV from the 5d(1) to the conduction band, and that in the Ce:YGG is caused by the direct ionization process from the 5d levels to the conduction band.},
  file = {/Users/shyue/Zotero/storage/DJGWED3A/2011 - Ueda, Tanabe, Nakanishi - Journal of Applied Physics.pdf},
  journal = {Journal of Applied Physics},
  number = {5},
  pmid = {21990945}
}

@article{uedaInsightThermalQuenching2015,
  title = {Insight into the {{Thermal Quenching Mechanism}} for {{Y}} 3 {{Al}} 5 {{O}} 12 :{{Ce}} 3+ through {{Thermoluminescence Excitation Spectroscopy}}},
  author = {Ueda, Jumpei and Dorenbos, Pieter and Bos, Adrie J. J. and Meijerink, Andries and Tanabe, Setsuhisa},
  year = {2015},
  volume = {119},
  pages = {25003--25008},
  issn = {1932-7447},
  doi = {10.1021/acs.jpcc.5b08828},
  abstract = {Y3Al5O12(YAG):Ce3+ is the most widely applied phosphor in white LEDs (w-LEDs) because of strong blue absorption and efficient yellow luminescence combined with a high stability and thermal quenching temperature, required for the extreme operating conditions in high-power w-LEDs. The high luminescence quenching temperature ({$\sim$}600 K) has been well established, but surprisingly, the mechanism for temperature quenching has not been elucidated yet. In this report we investigate the possibility of thermal ionization as a cause of this quenching process by measuring thermoluminescence (TL) excitation spectra at various temperatures. In the TL excitation (TLE) spectrum at room temperature there is no Ce3+:5d1 band (the lowest excited 5d level). However, in the TLE spectrum at 573 K, which corresponds to the onset temperature of luminescence quenching, a TLE band due to the Ce3+:5d1 excitation was observed at around 450 nm. On the basis of our observations we conclude that the luminescence quenching of YAG:Ce3+ at high temperatures is caused by the thermal ionization and not by the thermally activated cross over to the 4f ground state. The conclusion is confirmed by analysis of the positions of the 5d states of Ce3+ relative to the conduction band in the energy band diagram of YAG:Ce3+.},
  file = {/Users/shyue/Zotero/storage/JGSTMK7N/2015 - Ueda et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {44}
}

@article{ueElectrochemicalPropertiesQuaternary1997,
  title = {Electrochemical {{Properties}} of {{Quaternary Ammonium Salts}} for {{Electrochemical Capacitors}}},
  author = {Ue, Makoto and Takeda, Masayuki and Takehara, Masahiro and Mori, Shoichiro},
  year = {1997},
  volume = {144},
  pages = {2684},
  issn = {00134651},
  doi = {10.1149/1.1837882},
  abstract = {The limiting reduction and oxidation potentials and electrolytic conductivities of new quaternary ammonium salts were examined for electrochemical capacitor applications, whose anions have already been tested as lithium salts for lithium battery applications. The anodic stability was in the following order BR; \textbackslash textless ClO; CF,SO; \textbackslash textless(CF,SO,),N C,F,SO; cBF; \textbackslash textlessPF; AsF; cSbF; The electrolytic conductivities of Me4\_EtN(CF,SO,),N (n = 0 \textemdash{} 4) were examined in comparison with Me4\_EtNBF4 counterparts. These imide salts showed good solubility, relatively high conductivity, and anodic stability in propylene carbonate. Et4N(CF,SO,),N was found to be a good supporting salt for low permittivity organic solvents, and it afforded a highly conductive electrolyte system based on the ethylene carbonate-dimethyl carbonate mixed solvent, which is useful for electrochemical capacitor applications.},
  file = {/Users/shyue/Zotero/storage/BS5Z62XS/1997 - Ue et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {8}
}

@article{uenoIonicityIonicLiquids2010,
  title = {Ionicity in Ionic Liquids: Correlation with Ionic Structure and Physicochemical Properties},
  author = {Ueno, Kazuhide and Tokuda, Hiroyuki and Watanabe, Masayoshi},
  year = {2010},
  volume = {12},
  pages = {1649--1658},
  issn = {1463-9084},
  doi = {10.1039/c001176m},
  file = {/Users/shyue/Zotero/storage/HALCPUS2/2010 - Ueno, Tokuda, Watanabe - Physical chemistry chemical physics PCCP.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {8},
  pmid = {20145828}
}

@article{ulissiAddressSurfaceReaction2017,
  title = {To Address Surface Reaction Network Complexity Using Scaling Relations Machine Learning and {{DFT}} Calculations},
  author = {Ulissi, Zachary W. and Medford, Andrew J. and Bligaard, Thomas and N{\o}rskov, Jens K.},
  year = {2017},
  month = apr,
  volume = {8},
  pages = {14621},
  issn = {2041-1723},
  doi = {10.1038/ncomms14621},
  file = {/Users/shyue/Zotero/storage/X5Z928AI/Ulissi et al. - 2017 - To address surface reaction network complexity usi.pdf},
  journal = {Nature Communications},
  language = {en},
  number = {1}
}

@article{ulissiAutomatedDiscoveryConstruction2016,
  title = {Automated {{Discovery}} and {{Construction}} of {{Surface Phase Diagrams Using Machine Learning}}},
  author = {Ulissi, Zachary W. and Singh, Aayush R. and Tsai, Charlie and N{\o}rskov, Jens K.},
  year = {2016},
  volume = {7},
  pages = {3931--3935},
  issn = {1948-7185},
  doi = {10.1021/acs.jpclett.6b01254},
  abstract = {Surface phase diagrams are necessary for understanding surface chemistry in electrochemical catalysis, where a range of adsorbates and coverages exist at varying applied potentials. These diagrams are typically constructed using intuition, which risks missing complex coverages and configurations at potentials of interest. More accurate cluster expansion methods are often difficult to implement quickly for new surfaces. We adopt a machine learning approach to rectify both issues. Using a Gaussian process regression model, the free energy of all possible adsorbate coverages for surfaces is predicted for a finite number of adsorption sites. Our result demonstrates a rational, simple, and systematic approach for generating accurate free-energy diagrams with reduced computational resources. The Pourbaix diagram for the IrO2(110) surface (with nine coverages from fully hydrogenated to fully oxygenated surfaces) is reconstructed using just 20 electronic structure relaxations, compared to approximately 90 using t...},
  file = {/Users/shyue/Zotero/storage/LL3J48ZY/2016 - Ulissi et al. - The Journal of Physical Chemistry Letters.pdf},
  journal = {The Journal of Physical Chemistry Letters},
  number = {19}
}

@book{UllmannEncyclopediaIndustrial2000,
  title = {Ullmann's {{Encyclopedia}} of {{Industrial Chemistry}}},
  year = {2000},
  month = jun,
  publisher = {{Wiley-VCH Verlag GmbH \& Co. KGaA}},
  address = {{Weinheim, Germany}},
  isbn = {3-527-30673-0}
}

@article{ulvestadSingleParticleNanomechanics2014,
  title = {Single {{Particle Nanomechanics}} in {{Operando Batteries}} via {{Lensless Strain Mapping}}},
  author = {Ulvestad, Andrew and Singer, Andrej and Cho, Hyung-Man and Clark, Jesse N and Harder, Ross and Maser, Jorg and Meng, Ying Shirley and Shpyrko, Oleg G},
  year = {2014},
  month = sep,
  volume = {14},
  pages = {5123--5127},
  issn = {1530-6984},
  doi = {10.1021/nl501858u},
  journal = {Nano Letters},
  number = {9}
}

@article{ulvestadTopologicalDefectDynamics2015,
  title = {Topological Defect Dynamics in Operando Battery Nanoparticles},
  author = {Ulvestad, A. and Singer, A. and Clark, J. N. and Cho, H. M. and Kim, J. W. and Harder, R. and Maser, J. and Meng, Y. S. and Shpyrko, O. G.},
  year = {2015},
  month = jun,
  volume = {348},
  pages = {1344--1347},
  issn = {0036-8075},
  doi = {10.1126/science.aaa1313},
  file = {/Users/shyue/Zotero/storage/PGJATGDM/2015 - Ulvestad et al. - Science.pdf},
  journal = {Science},
  number = {6241}
}

@article{urbanComputationalDesignPreparation2016,
  title = {Computational {{Design}} and {{Preparation}} of {{Cation}}-{{Disordered Oxides}} for {{High}}-{{Energy}}-{{Density Li}}-{{Ion Batteries}}},
  author = {Urban, Alexander and Matts, Ian and Abdellahi, Aziz and Ceder, Gerbrand},
  year = {2016},
  month = aug,
  volume = {6},
  pages = {1600488},
  issn = {16146832},
  doi = {10.1002/aenm.201600488},
  file = {/Users/shyue/Zotero/storage/UXWA549U/2016 - Urban et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  number = {15}
}

@article{urbanConfigurationalSpaceRocksaltType2014,
  title = {The {{Configurational Space}} of {{Rocksalt}}-{{Type Oxides}} for {{High}}-{{Capacity Lithium Battery Electrodes}}},
  author = {Urban, Alexander and Lee, Jinhyuk and Ceder, Gerbrand},
  year = {2014},
  month = sep,
  volume = {4},
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201400478},
  abstract = {A unifying theory is presented to explain the lithium exchange capacity of rocksalt-like structures with any degree of cation ordering, and how lithium percolation properties can be used as a guideline for the development of novel high-capacity electrode materials is demonstrated. The lithium percolation properties of the three most common lithium metal oxide phases, the layered {$\alpha$}-NaFeO2 structure, the spinel-like LT-LiCoO2 structure, and the {$\gamma$}-LiFeO2 structure, are demonstrated and a strong dependence of the percolation thresholds on the cation ordering and the lithium content is observed. The poor performance of {$\gamma$}-LiFeO2-type structures is explained by their lack of percolation of good Li migration channels. The spinel-like structure exhibits excellent percolation properties that are robust with respect to off-stoichiometry and some amount of cation disorder. The layered structure is unique, as it possesses two different types of lithium diffusion channels, one of which is, however, strongly dependent on the lattice parameters, and therefore very sensitive to disorder. In general it is found that a critical Li-excess concentration exists at which Li percolation occurs, although the amount of Li excess needed depends on the partial cation ordering. In fully cation-disordered materials, macroscopic lithium diffusion is enabled by {$\approx$}10\% excess lithium.},
  file = {/Users/shyue/Zotero/storage/N5QJ9VHS/2014 - Urban, Lee, Ceder - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  number = {13}
}

@article{uudsemaaDensityFunctionalTheoryCalculations2003,
  title = {Density-{{Functional Theory Calculations}} of {{Aqueous Redox Potentials}} of {{Fourth}}-{{Period Transition Metals}}},
  author = {Uudsemaa, Merle and Tamm, Toomas},
  year = {2003},
  month = nov,
  volume = {107},
  pages = {9997--10003},
  issn = {1089-5639},
  doi = {10.1021/jp0362741},
  abstract = {Aqueous M3+/M2+ redox potentials for nine of the ten fourth-period transition metals, M, have been calculated with the use of DFT methodology in combination with the COSMO continuum model. Entropy contributions to the potentials are taken from experiments. The model introduces no adjustable parameters beyond those present in the underlying theoretical models. Inclusion of two solvation spheres (18 water molecules) is necessary. For the ions studied, the average absolute difference from experimental values is 0.29 V, with four out of nine potentials (those of V, Cr, Fe, Cu) reproduced with better than 0.1 V accuracy.},
  file = {/Users/shyue/Zotero/storage/9YR2FAXZ/2003 - Uudsemaa, Tamm - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A},
  number = {46}
}

@article{vaidhyanathanDirectObservationQuantification2010,
  title = {Direct {{Observation}} and {{Quantification}} of {{CO2 Binding Within}} an {{Amine}}-{{Functionalized Nanoporous Solid}}},
  author = {Vaidhyanathan, R. and Iremonger, S. S. and Shimizu, G. K. H. and Boyd, P. G. and Alavi, S. and Woo, T. K.

license_type: permissive

branch_name: refs/heads/master

extension: bib