High-throughput production of force-fields for solid-state electrolyte materials

Abstract

An automatic and high-throughput method to produce interatomic force-fields for solid-state electrolyte materials is proposed. The proposed method employs the cuckoo search algorithm with an automatic update of search space to optimize parameters in empirical potentials to reproduce radial and angular distribution functions and equilibrium volume obtained from the ab initio molecular dynamics simulation. The force-fields for LiZr2(PO4)3 and LaF3 systems parameterized using the present method well reproduce key physical properties required to study ion conductivity of solid-state electrolyte materials. The current approach takes only one or two days to produce a force-field including the ab initio calculation to create reference data, which will greatly enhance the speed of exploration and screening of candidate materials.