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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

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MOCASSIN: Metropolis and kinetic Monte Carlo for solid electrolytes.

Sebastian Eisele^1,2, Steffen Grieshammer^1,2

¹Helmholtz-Institut Münster (IEK-12), Forschungszentrum Jülich GmbH, Münster, Germany.

Journal of Computational Chemistry

|September 24, 2020

Summary

MOCASSIN software enables atomistic modeling of defect transport in solid electrolytes using Monte Carlo simulations. This tool simplifies complex simulations for researchers investigating material properties.

Keywords:

Metropolis Monte Carlo ionic conductivity ionic diffusion kinetic Monte Carlo solid electrolytes

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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.