MOCASSIN: Metropolis and kinetic Monte Carlo for solid electrolytes.

Abstract

The combination of density functional theory and Monte Carlo simulations is a powerful approach for the atomistic modeling of defect transport in solid electrolytes. The present contribution introduces the MOCASSIN software (Monte Carlo for Solid State Ionics) for kinetic and Metropolis Monte Carlo simulations of crystalline materials. MOCASSIN combines model building, visualization, and simulation, aiming to provide accessible MC for end users. Developed for the investigation of solid electrolytes, MOCASSIN is ideal for screening common variation parameters, such as temperature and doping fraction. The input effort is minimized using space groups for processing symmetry. The graphical interface for model building allows complex model input, including multiple mobile species, multiple migration paths, small polaron hopping, vehicle movements, multiple complex migration mechanisms, and custom interaction clusters. The software is provided free of charge for noncommercial usage.