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RESEARCH PAPER · Physical Review Letters · 2017

Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles

Xuelong Wang, Ruijuan Xiao, Hong Li, Liquan Chen

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Oxysulfide LiAlSO: A Lithium Superionic Conductor from First PrinciplesOriginalApplications and perspective of near-field microwave microscope in high-throughput characterizations of superconducting materials3Ab initio molecular dynamics study of 1-D superionic conduction and phase transition in β-eucryptite34Development of new lithium battery materials by material genome initiative8Pseudocapacitance contribution in boron-doped graphite sheets for anion storage enables high-performance sodium-ion capacitors140Modeling and theoretical design of next-generation lithium metal batteries93The 2019 materials by design roadmap322Observation of a Phonon Softening Effect on Li Ion Conduction in Mixed-Anion Chalcogenide Glasses13A new porous metallic silicon dicarbide for highly efficient Li-ion battery anode identified by targeted structure search35Jahn-Teller distortions in molybdenum oxides: An achievement in exploring high rate supercapacitor applications and robust photocatalytic potential81Computation-Accelerated Design of Materials and Interfaces for All-Solid-State Lithium-Ion Batteries398All-in-one improvement toward Li6PS5Br-Based solid electrolytes triggered by compositional tune215Ion Conductivity Enhancement in Anti‐Spinel Li3OBr with Intrinsic Vacancies20Discovery and design of lithium battery materials via high-throughput modeling4High-throughput research on superconductivity11Atomistic insights into the screening and role of oxygen in enhancing the Li + conductivity of Li 7 P 3 S 11−x O x solid-state electrolytes18Out-of-plane ion transport makes nitrogenated holey graphite a promising high-rate anode for both Li and Na ion batteries27Recent Research on Strategies to Improve Ion Conduction in Alkali Metal‐Ion Batteries53LiSnOS/gel polymer hybrid electrolyte for the safer and performance-enhanced solid-state LiCoO2/Li lithium-ion battery18Research and development of advanced battery materials in China280Lithium diffusion in Li2X ( X=O , S, and Se): Ab initio simulations and inelastic neutron scattering measurements23Multiple superionic states in helium–water compounds120Argyrodite Solid Electrolyte with a Stable Interface and Superior Dendrite Suppression Capability Realized by ZnO Co-Doping151LiGaOS is a fast Li-Ion conductor: A first-principles prediction14Computationally Guided Discovery of the Sulfide Li3AlS3 in the Li–Al–S Phase Field: Structure and Lithium Conductivity25Recent advances in high-throughput superconductivity research25Oxysulfide Li2BeSO: A potential new material for solid electrolyte predicted from first principles2Polymer electrolyte with dual functional groups designed via theoretical calculation for all-solid-state lithium batteries37Brief overview of microscopic physical image of ion transport in electrolytes51Designing composite solid-state electrolytes for high performance lithium ion or lithium metal batteries153High-throughput computational discovery of K 2 CdO 2 as an ion conductor for solid-state potassium-ion batteries38First-principles study on the structural, electronic, and Li-ion mobility properties of anti-perovskite superionic conductor Li3OCl (1 0 0) surface24Li‐Ion Cooperative Migration and Oxy‐Sulfide Synergistic Effect in Li14P2Ge2S16−6xOx Solid‐State‐Electrolyte Enables Extraordinary Conductivity and High Stability39Solid‐State Batteries with Inorganic Electrolytes2Diffusion of sodium ions in amorphous Na2Si2O5 : Quasielastic neutron scattering andab initiomolecular dynamics simulations17Plastic and Superionic Helium Ammonia Compounds under High Pressure and High Temperature66Classical and Emerging Characterization Techniques for Investigation of Ion Transport Mechanisms in Crystalline Fast Ionic Conductors280Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = Metals; X = S, Se, and Te) and Their Potential Applications41Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases0Sn-O dual-doped Li-argyrodite electrolytes with enhanced electrochemical performance86Designing of magnetic MAB phases for energy applications48Negative linear compressibility and unusual dynamic behavior of NaB33High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases17Electronic, optical, and water solubility properties of two-dimensional layered SnSi2N4 from first principles16Insights into Bulk Properties and Transport Mechanisms in New Ternary Halide Solid Electrolytes: First-Principles Calculations45Identifying Hidden Li–Si–O Phases for Lithium‐Ion Batteries via First‐Principle Thermodynamic Calculations15Microstructural engineering of hydrated vanadium pentoxide for boosted zinc ion thermoelectrochemical cells32Progress, challenges and perspectives of computational studies on glassy superionic conductors for solid-state batteries31Structure–property correlation in oxide-ion and proton conductors for clean energy applications: recent experimental and computational advancements63Critical Current Densities for High-Performance All-Solid-State Li-Metal Batteries: Fundamentals, Mechanisms, Interfaces, Materials, and Applications184Ionic Conductivity of LiSiON and the Effect of Amorphization/Heterovalent Doping on Li+ Diffusion7Ion Hopping: Design Principles for Strategies to Improve Ionic Conductivity for Inorganic Solid Electrolytes72Toward Automated Computational Discovery of Battery Materials13Air Stability of Solid-State Sulfide Batteries and Electrolytes204Electronic properties and storage capability of two-dimensional nitridosilicate MnSi2N4 from first-principles4A novel phase of superionic conductor β ′-Na 3 PS 4 with a large band gap and a low migration barrier9New Halide-Based Sodium-Ion Conductors Na3Y2Cl9 Inversely Designed by Building Block Construction19Solid-state lithium batteries-from fundamental research to industrial progress150Accelerated Screening of Ternary Chalcogenides for Potential Photovoltaic Applications29Accelerating the Search for New Solid Electrolytes: Exploring Vast Chemical Space with Machine Learning-Enabled Computational Calculations21Are sodiation/de-sodiation reactions reversible in two-dimensional metallic NbSe 2 ?22Crystal Structure Prediction for Battery Materials1Electrical Conductivities and Conduction Mechanism of Lithium-Doped High-Entropy Oxides at Different Temperature and Pressure Conditions19Electrolytes Design for Extending the Temperature Adaptability of Lithium‐Ion Batteries: from Fundamentals to Strategies84Water-mediated super-correlated proton-assisted transport mode for solid-state K−O2 batteries3Computational design of energy‐related materials: From first‐principles calculations to machine learning9Machine-learning-assisted discovery of lattice dynamics signatures of sodium superionic conductors5Understanding the Electrochemical Window of Solid-State Electrolyte in Full Battery Application81First-principles insights into NaMgPO 3 S oxysulfide solid electrolyte1Solid‐state polymer electrolytes: Decoupling lithium‐ion transport from relaxation dynamics of polymer chain segments17Discovery of oxide Li-conducting electrolytes with corner-sharing frameworks via topology-constrained crystal structure prediction1Nanocomposites of lithium doped Zinc Oxide (LZO) solid electrolytes with enhanced ionic conductivity for lithium batteries0First-Principles Prediction of Layered Oxysulfides as Superionic Sodium Conductors0Enhancing high-throughput battery materials discovery and design with artificial intelligence0

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