Modeling lithium-ion solid-state electrolytes with a pinball model

Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials

(2017) Austin D. Sendek et al.   Energy & Environmental Science

Origin of fast ion diffusion in super-ionic conductors

(2017) Xingfeng He et al.   Nature Communications

Lithium battery chemistries enabled by solid-state electrolytes

(2017) Arumugam Manthiram et al.   Nature Reviews Materials

Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes

(2017) Aris Marcolongo et al.   PHYSICAL REVIEW MATERIALS

Insights into the Performance Limits of the Li7P3S11 Superionic Conductor: A Combined First-Principles and Experimental Study

(2016) Iek-Heng Chu et al.   ACS Applied Materials & Interfaces

Role of Dynamically Frustrated Bond Disorder in a Li+ Superionic Solid Electrolyte

(2016) Nicole Adelstein et al.   CHEMISTRY OF MATERIALS

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Effects of Sublattice Symmetry and Frustration on Ionic Transport in Garnet Solid Electrolytes

(2016) Boris Kozinsky et al.   PHYSICAL REVIEW LETTERS

Sparse Cyclic Excitations Explain the Low Ionic Conductivity of StoichiometricLi7La3Zr2O12

(2016) Mario Burbano et al.   PHYSICAL REVIEW LETTERS

Finite-size effects on the molecular dynamics simulation of fast-ion conductors: A case study of lithium garnet oxide Li 7 La 3 Zr 2 O 12

(2016) Matthew J. Klenk et al.   SOLID STATE IONICS

High-power all-solid-state batteries using sulfide superionic conductors

(2016) Yuki Kato et al.   Nature Energy

Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction

(2015) John Christopher Bachman et al.   CHEMICAL REVIEWS

Lithium Ion Conduction in LiTi2(PO4)3 and Related Compounds Based on the NASICON Structure: A First-Principles Study

(2015) Britta Lang et al.   CHEMISTRY OF MATERIALS

Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4–Li3PO4 Solid Electrolytes

(2015) Yue Deng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design principles for solid-state lithium superionic conductors

(2015) Yan Wang et al.   NATURE MATERIALS

Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations

(2014) Yifei Mo et al.   CHEMISTRY OF MATERIALS

Solid-State Electrolytes: Revealing the Mechanisms of Li-Ion Conduction in Tetragonal and Cubic LLZO by First-Principles Calculations

(2014) Katharina Meier et al.   Journal of Physical Chemistry C

Structures, Thermodynamics, and Li+ Mobility of Li10GeP2S12: A First-Principles Analysis

(2014) Fuming Du et al.   Journal of Physical Chemistry C

Structures, Li+mobilities, and interfacial properties of solid electrolytes Li3PS4and Li3PO4from first principles

(2013) N. D. Lepley et al.   PHYSICAL REVIEW B

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

(2013) Anubhav Jain et al.   APL Materials

One-dimensional stringlike cooperative migration of lithium ions in an ultrafast ionic conductor

(2012) M. Xu et al.   APPLIED PHYSICS LETTERS

Phase stability, electrochemical stability and ionic conductivity of the Li10±1MP2X12(M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors

(2012) Shyue Ping Ong et al.   Energy & Environmental Science

Structural requirements for fast lithium ion migration in Li10GeP2S12

(2012) Stefan Adams et al.   JOURNAL OF MATERIALS CHEMISTRY

Mechanisms of Li+transport in garnet-type cubic Li3+xLa3M2O12(M= Te, Nb, Zr)

(2012) Ming Xu et al.   PHYSICAL REVIEW B

Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method

(2012) Max Avdeev et al.   SOLID STATE IONICS

Electrolytes for solid-state lithium rechargeable batteries: recent advances and perspectives

(2011) Eliana Quartarone et al.   CHEMICAL SOCIETY REVIEWS

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material

(2011) Yifei Mo et al.   CHEMISTRY OF MATERIALS

Ion transport and phase transition in Li7−xLa3(Zr2−xMx)O12(M = Ta5+, Nb5+, x = 0, 0.25)

(2011) Stefan Adams et al.   JOURNAL OF MATERIALS CHEMISTRY

A lithium superionic conductor

(2011) Noriaki Kamaya et al.   NATURE MATERIALS

Computer modeling of lithium phosphate and thiophosphate electrolyte materials

(2010) N.A.W. Holzwarth et al.   JOURNAL OF POWER SOURCES

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Building better batteries

(2008) M. Armand et al.   NATURE

Li6PS5X: A Class of Crystalline Li-Rich Solids With an Unusually High Li+ Mobility

(2007) Hans-Jörg Deiseroth et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION