[21p-B103-1~8] State of the art of glass materials for solid electrolytes ~2022 International Glass Year IYOG Memorial Symposium~

[21p-B103-5] First-principles MD calculation study on ion conductivity in solid electrolyte for solid-state battery

〇Yoshitaka Tateyama¹, Randy Jalem¹, Bo Gao¹, Ryoma Sasaki^1,2 (1.NIMS, 2.Tokyo Inst. Tech.)

Keywords:solid electrolyte, first-principles calculation, ion conductivity

There have been many simulation studies on ion conductivities in ion conductors so far. However, to evaluate the ionic interactions and electronic polarizations precisely, first-principles calculation based on density functional theory is ideal. We extensively carried out first-principle molecular dynamics simulations, which are computationally demanding, to examine the ion conductivities in sulfide and oxide solid electrolytes for solid-state batteries. We are then extracting the universal features of structural and electronic characteristics for the higher ion conductivity. Recently, we have also developed a non-equilibrium MD technique, which allows to examine the correlated ion transport in the electrolyte materials. These will be introduced in this talk.