MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion

TL;DR

MMonCa is a versatile Object Kinetic Monte Carlo simulator designed to model defect evolution and damage in various solid materials, validated through comparisons with experimental data for iron, silicon, and tungsten.

Contribution

This work introduces MMonCa, a customizable OKMC simulator that accurately reproduces defect evolution in multiple materials, enhancing simulation capabilities in materials science.

Findings

MMonCa successfully simulates defect evolution in iron, silicon, and tungsten.

Simulation results align well with experimental data and existing models.

The tool demonstrates flexibility for studying damage in diverse solid materials.

Abstract

In this work we introduce the Object Kinetic Monte Carlo (OKMC) simulator MMonCa and simulate the defect evolution in three different materials. We start by explaining the theory of OKMC and showing some details of how such theory is implemented by creating generic structures and algorithms in the objects that we want to simulate. Then we successfully reproduce simulated results for defect evolution in iron, silicon and tungsten using our simulator and compare with available experimental data and similar simulations. The comparisons validate MMonCa showing that it is powerful and flexible enough to be customized and used to study the damage evolution of defects in a wide range of solid materials.