Computation Design of Solid Electrolyte Materials from First Principles

Yifei Mo et al, “Computation-Accelerated Design of Materials and Interfaces for All-Solid-State Lithium-Ion Batteries”, Joule, 2, 2016-2046 (2018) https://doi.org/10.1016/j.joule.2018.08.017 “Phase stability, electrochemical stability and ionic conductivity in the Li10±1MP2X12 family of superionic conductors”, Energy and Environmental Science, 6, 148-156 (2013) http://dx.doi.org/10.1039/C2EE23355J “First principles study of the Li10GeP2S12 lithium super ionic conductor material”, Chemistry of Materials, 24, 15-17 (2012) http://dx.doi.org/10.1021/cm203303y ion conductor, superionic conductor, solid electrolyte, solid-state battery, ab initio molecular dynamics, LGPS, garnet LLZO, LISICON, NASICON, ion diffusion, ion conduction, fast ion conductor, ion conduction, ionic conductivity, computation materials design, first principles computation, DFT