MOCASSIN: Metropolis and kinetic Monte Carlo for solid electrolytes

Area of Science:

• Materials Science
• Computational Chemistry
• Solid-State Physics

Background:

• Atomistic modeling is crucial for understanding defect transport in solid electrolytes.
• Density functional theory and Monte Carlo simulations offer powerful simulation capabilities.
• Accessible software is needed to facilitate research in this area.

Purpose of the Study:

• Introduce MOCASSIN (Monte Carlo for Solid State Ionics) software.
• Provide an accessible tool for kinetic and Metropolis Monte Carlo simulations of crystalline materials.
• Facilitate the investigation and screening of solid electrolytes.

Main Methods:

• Developed MOCASSIN software integrating model building, visualization, and simulation.
• Utilized space groups for efficient symmetry processing to minimize input effort.
• Implemented a graphical interface supporting complex models with multiple species, migration paths, and mechanisms.

Main Results:

• MOCASSIN facilitates atomistic modeling of defect transport in solid electrolytes.
• The software allows for screening of parameters like temperature and doping fraction.
• Complex simulation inputs, including polaron hopping and multiple migration mechanisms, are supported.

Conclusions:

• MOCASSIN provides an accessible and powerful platform for solid electrolyte research.
• The software streamlines the simulation process for end-users.
• MOCASSIN is freely available for non-commercial use, promoting further scientific discovery.