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Molecular dynamics simulations are a powerful tool to study diffusionprocesses in battery electrolyte and electrode materials. From a singlemolecular dynamics simulation many properties relevant to diffusion can beobtained, including the diffusion path, attempt frequency, activation energies,and collective diffusion processes. These detailed diffusion properties providea thorough understanding of diffusion in solid electrolytes, and providesdirection for the design of improved solid electrolyte materials. Here athorough analysis methodology is developed, and applied to DFT MD simulationsof Li-ion diffusion in \beta-Li3PS4. The methodology presented is generallyapplicable to crystalline materials and facilitates the analysis of moleculardynamics simulations. The code used for the analysis is freely available at:https://bitbucket.org/niekdeklerk/md-analysis-with-matlab. The results on\beta-Li3PS4 demonstrate that jumps between bc-planes limit the conductivity ofthis important class of solid electrolyte materials. The simulations indicatethat by adding Li-interstitials or Li-vacancies the rate limiting jump processcan be accelerated significantly, which induces three dimensional diffusion,resulting in an increased Li-ion diffusivity. Li-vacancies can be introducedthrough Br-doping, which is predicted to result in an order of magnitude largerLi-ion conductivity in \beta-Li3PS4. Furthermore, the present simulationsrationalise the improved Li-ion diffusivity upon O-doping through the creationof local Li-interstitials.

Analysis of diffusion in solid state electrolytes through MD-simulations, improvement of the Li-ion conductivity in \beta-Li3PS4 as an example