First Principles Simulations to Understand the Structural and Electrolyte Properties of Idealized Li7.5B10S18X1.5 (X = Cl, Br, I) Li Superionic Conductors Recently Identified in the Experimental Literature

2021 ◽  
Vol MA2021-02 (3) ◽  
pp. 256-256
Author(s):  
Natalie Holzwarth ◽  
Yan Li ◽  
David Lynch
Keyword(s):  
First Principles ◽  
Superionic Conductors ◽  
Experimental Literature

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

2016 ◽  
Vol 29 (1) ◽  
pp. 281-288 ◽  
Author(s):  
Zhi Deng ◽  
Zhuoying Zhu ◽  
Iek-Heng Chu ◽  
Shyue Ping Ong
Keyword(s):  
First Principles ◽  
Data Driven ◽  
Superionic Conductors

Low Ca2+ concentration doping enhances the mechanical properties and ionic conductivity of Na3PS4 superionic conductors based on first-principles

2020 ◽  
Vol 22 (35) ◽  
pp. 19816-19822
Author(s):  
Bowen Huang ◽  
Junbo Zhang ◽  
Yutao Shi ◽  
Xiaodong Lu ◽  
Jingjing Zhang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Ionic Conductivity ◽  
First Principles ◽  
Solid Electrolytes ◽  
Superionic Conductors

A doping strategy to improve the electrochemical and mechanical properties of solid electrolytes.

Progress and perspectives on halide lithium conductors for all-solid-state lithium batteries

2020 ◽  
Vol 13 (5) ◽  
pp. 1429-1461 ◽  
Author(s):  
Xiaona Li ◽  
Jianwen Liang ◽  
Xiaofei Yang ◽  
Keegan R. Adair ◽  
Changhong Wang ◽  
...  
Keyword(s):  
Energy Storage ◽  
Solid State ◽  
Lithium Batteries ◽  
Electrochemical Stability ◽  
Superionic Conductors ◽  
Fundamental Understanding ◽  
Potential Applications ◽  
Synthesis Routes

This review focuses on fundamental understanding, various synthesis routes, chemical/electrochemical stability of halide-based lithium superionic conductors, and their potential applications in energy storage as well as related challenges.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles
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