Ab Initio Study of the Defect Chemistry and Substitutional Strategies for Highly Conductive Li3YX6 (X = F, Cl, Br, and I) Electrolyte for the Application of Solid-State Batteries

High-Voltage Superionic Halide Solid Electrolytes for All-Solid-State Li-Ion Batteries

(2020) Kern-Ho Park et al.   ACS Energy Letters

Site-Occupation-Tuned Superionic LixScCl3+xHalide Solid Electrolytes for All-Solid-State Batteries

(2020) Jianwen Liang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lithium Chlorides and Bromides as Promising Solid-State Chemistries for Fast Ion Conductors with Good Electrochemical Stability

(2019) Shuo Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Influence of Anion Charge on Li Ion Diffusion in a New Solid-State Electrolyte, Li3LaI6

(2019) Zhenming Xu et al.   CHEMISTRY OF MATERIALS

Mechanochemical Synthesis: A Tool to Tune Cation Site Disorder and Ionic Transport Properties of Li 3 MCl 6 (M = Y, Er) Superionic Conductors

(2019) Roman Schlem et al.   Advanced Energy Materials

Computational Screening of Hydration Reactions for Thermal Energy Storage: New Materials and Design Rules

(2018) Steven Kiyabu et al.   CHEMISTRY OF MATERIALS

Solid Halide Electrolytes with High Lithium-Ion Conductivity for Application in 4 V Class Bulk-Type All-Solid-State Batteries

(2018) Tetsuya Asano et al.   ADVANCED MATERIALS

Lithium battery chemistries enabled by solid-state electrolytes

(2017) Arumugam Manthiram et al.   Nature Reviews Materials

Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors

(2016) Zhi Deng et al.   CHEMISTRY OF MATERIALS

Structural origin of the superionic Na conduction in Na2B10H10closo-borates and enhanced conductivity by Na deficiency for high performance solid electrolytes

(2016) Ziheng Lu et al.   Journal of Materials Chemistry A

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries

(2016) Yizhou Zhu et al.   Journal of Materials Chemistry A

Antiperovskite Li3OCl Superionic Conductor Films for Solid-State Li-Ion Batteries

(2016) Xujie Lü et al.   Advanced Science

Computational understanding of Li-ion batteries

(2016) Alexander Urban et al.   npj Computational Materials

Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations

(2015) Yizhou Zhu et al.   ACS Applied Materials & Interfaces

Interface Stability in Solid-State Batteries

(2015) William D. Richards et al.   CHEMISTRY OF MATERIALS

Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations

(2015) Zhi Deng et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Unraveling the effect of La A-site substitution on oxygen ion diffusion and oxygen catalysis in perovskite BaFeO3 by data-mining molecular dynamics and density functional theory

(2015) Chi Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Defect chemistry and lithium transport in Li3OCl anti-perovskite superionic conductors

(2015) Ziheng Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Atmosphere Controlled Processing of Ga-Substituted Garnets for High Li-Ion Conductivity Ceramics

(2014) Carlos Bernuy-Lopez et al.   CHEMISTRY OF MATERIALS

Solid Electrolyte: the Key for High-Voltage Lithium Batteries

(2014) Juchuan Li et al.   Advanced Energy Materials

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Superionic Conductivity in Lithium-Rich Anti-Perovskites

(2012) Yusheng Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

A lithium superionic conductor

(2011) Noriaki Kamaya et al.   NATURE MATERIALS

Building better batteries

(2008) M. Armand et al.   NATURE