Lee, Byungju Jun, KyuJung Ouyang, Bin Ceder, Gerbrand 2024-01-19T10:04:09Z 2024-01-19T10:04:09Z 2023-03-02 2023-02 0897-4756 https://pubs.kist.re.kr/handle/201004/114035 Amorphous Li-P-S materials have been widely used as solidstate electrolytes for all-solid-state batteries because of their high ionic conductivity (10-4 to 10-3 S cm-1) as well as good synthetic accessibility and processability. Despite the potential of these materials, their amorphous structures have made it challenging to quantify the relation between the structure and conductivity. In this paper, we use ab initio molecular dynamics simulations to investigate the role of the local structure and density in determining the conductivity of amorphous Li-P-S structures with different polyanion units. We observe similar rates for Li-ion hopping regardless of the local P-S polyanion environment in these amorphous materials, indicating that the path connectivity at a larger length scale may be controlling the overall Li conductivity. This finding will serve as an important guideline in the continued development of amorphous solid electrolytes for advanced all-solid-state batteries. English American Chemical Society Weak Correlation between the Polyanion Environment and Ionic Conductivity in Amorphous Li-P-S Superionic Conductors Article 10.1021/acs.chemmater.2c02458 1 Chemistry of Materials, v.35, no.3, pp.891 - 899 Chemistry of Materials 35 3 891 899 Y scie scopus 000925676100001 2-s2.0-85147171368 Chemistry, Physical Materials Science, Multidisciplinary Chemistry Materials Science Article SOLID ELECTROLYTES MOLECULAR-DYNAMICS CRYSTAL-STRUCTURE LITHIUM DIFFUSION 1ST-PRINCIPLES CRYSTALLIZATION SIMULATIONS LI7P3S11