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.
Highlights
Research and development for solid-state electrolyte (SSE) materials is vital due to both the range of practical usage and fundamental fascination of fast ion transport in crystalline solids.1,2 Ion conductivity is the most representative property for SSE materials, and numerous efforts have been devoted to discover fast ion conductors
Na super ionic conductor (NASICON)-type structure36,37 is an important class of candidate SSE materials, and a number of efforts have been taken to elucidate the mechanism of fast ion conduction in the structure
The FF parameters are optimized to static parameters such as lattice constants, bulk moduli, and elastic constants obtained by experiments or ab initio calculations
Summary
Research and development for solid-state electrolyte (SSE) materials is vital due to both the range of practical usage (e.g., all solid-state rechargeable batteries, fuel cells, sensors, etc.) and fundamental fascination of fast ion transport in crystalline solids. Ion conductivity is the most representative property for SSE materials, and numerous efforts have been devoted to discover fast ion conductors. There is still a demand for creating empirical FFs of SSE materials with sufficient accuracy for the purpose of quickly evaluating key properties such as ion conductivity There is another approach, called Iterative Boltzmann Inversion (IBI), that uses a radial distribution function (RDF) as target data for the potential between coarse-grained particles and unit atoms in the field of polymer simulation. Despite its success in the field of polymer simulation, to the best of our knowledge, the IBI has not been applied to interatomic FFs. In this paper, we propose an automatic and high-throughput procedure of producing empirical FFs for SSE materials using radial and angular distribution functions (RDF and ADF) and equilibrium volume obtained via the AIMD simulation as reference data, partly inspired by the IBI.
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