MOCASSIN : Metropolis and kinetic Monte Carlo for solid electrolytes

Journal of Computational Chemistry, vol. 41, pp. 2663–2677

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.

Authors 2

1. Sebastian Eisele corresponding Aachen Institute of Physical Chemistry

   RWTH Aachen University · Forschungszentrum Jülich · Helmholtz-Institute Münster

   Affiliation as printed

   Helmholtz‐Institut Münster (IEK‐12) Forschungszentrum Jülich GmbH Münster Germany

   Institute of Physical Chemistry RWTH Aachen University Aachen Germany

2. Steffen Grieshammer Aachen Institute of Physical Chemistry

   RWTH Aachen University · Forschungszentrum Jülich · Helmholtz-Institute Münster

   Affiliation as printed

   Helmholtz‐Institut Münster (IEK‐12) Forschungszentrum Jülich GmbH Münster Germany

   Institute of Physical Chemistry RWTH Aachen University Aachen Germany