Simulation of lithium distribution and diffusion pathways in Li6PS5X (X = Cl, Br, I) and Li7PX6 (X = S, Se) by means of ab-initio molecular dynamics

Bachelor thesis (2016)

Authors

I.E. Rosłoń Applied Sciences

Contributors

M. Wagemaker (mentor)
N.J.J. de Klerk (coach)
A.A. van Well (graduation committee member)
Faculty
Applied Sciences, Applied Sciences
Copyright: © 2016 Irek Rosłoń
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Published Date

21-03-2016

Language

English

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Faculty

Applied Sciences

Abstract

Diffusivities and lithium distributions in Li6PS5X (X = Cl, Br, I) and Li7PX6 (X = S, Se) are investigated by means of molecular dynamics simulations. The best lithium conduction is found in Li6PS5Cl with diffusivity of over 1 S/cm at 600 K. The halide rich Li5PS4Cl2 shows promising results with diffusivity of over 2 S/cm at 600 K, performing better in simulations than the existing compounds.

Simulations show a beneficent effect of chlorine and bromine disorder on anion sites, opening lithium pathways in the neighborhood and enabling higher conductivities. No significant influence of vacancies on the diffusivity of lithium in these materials can be reported. Lithium jump rates in both material families are in the order of 1010 s-1, while Li6PS5Cl and Li5PS4Cl2 show the highest jump rates of respectively 2.10·1011 s-1 and 2.14·1011 s-1 at 600 K.