MD Simulation and Transport Property Analysis of Silicon in High-Temperature Molten Fluoride Salts Electrolyte

Abstract

Silicon is the dominant solar material because of its abundance, low cost, and high solar efficiency. But manufacturing high-purity silicon required for solar energy is very complex, hard to scale, and unsafe since it involves dealing with toxic flammable gases. Therefore, a new solar silicon production technology based on molten salt electrolysis has been proposed. To comprehensively study the self-diffusion and deposition mechanism of silicon ions in high-temperature molten salt electrolyte and their composition and temperature dependence, both interatomic potential molecular dynamics (IPMD) and ab-initio molecular dynamics (AIMD) are introduced. Thermodynamics and transport properties of molten salt electrolyte such as density, heat capacity, viscosity etc. are investigated and compared to the existed experimental results. Also, local structural information and coordination number analysis are obtained and discussed.