Analysis of Diffusion in Solid-State Electrolytes through MD Simulations, Improvement of the Li-Ion Conductivity in β-Li₃PS₄ as an Example.

ABSTRACT: Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From molecular dynamics simulations, many properties relevant to diffusion can be obtained, including the diffusion path, amplitude of vibrations, jump rates, radial distribution functions, and collective diffusion processes. Here it is shown how the activation energies of different jumps and the attempt frequency can be obtained from a single molecular dynamics simulation. These detailed diffusion properties provide a thorough understanding of diffusion in solid electrolytes, and provide direction for the design of improved solid electrolyte materials. The presently developed analysis methodology is applied to DFT MD simulations of Li-ion diffusion in β-Li_3<

SUBMITTER: de Klerk NJJ 

PROVIDER: S-EPMC6058286 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature