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

2013/07/22 by Ignacio Martin‐Bragado, Ignacio Martin-Bragado, Antonio Rivera +6 · 132 citations
Engineering · Materials Science · Mathematics · Physics and Astronomy · #Computational science #Computer science #Diffusion #Dynamic Monte Carlo method #Fusion materials and technologies #Kinetic Monte Carlo #Markov chain Monte Carlo #Materials science #Mathematics #Monte Carlo method #Monte Carlo molecular modeling #Nuclear Materials and Properties #Nuclear reactor physics and engineering #Physics #Range (aeronautics) #Simulation #Statistical physics #cond-mat.mtrl-sci

paper · pdf · doi:10.1016/j.cpc.2013.07.011

published in Computer Physics Communications 184(12), 2703-2710 (Elsevier BV) · 11 pages, 10 figures

openalex publication_date 2013/07/22 · arxiv created 2015/03/13 · arxiv updated 2015/03/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

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.

Citations

• GROMACS: A message-passing parallel molecular dynamics implementation

Cited by

• Atomistic simulations of irradiation damage on the engineering timescale: Examining the dose rate effect in tungsten
• An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten. [europepmc]
• Strain Dependence of Energetics and Kinetics of Vacancy in Tungsten. [europepmc]
• Individual cascade annealing in BCC tungsten: effects of size and spatial distributions of defects. [europepmc]
• Multiscale Simulation of Nanowear-Resistant Coatings. [europepmc]
• Multidimensional defect identification of semiconductors in nonequilibrium. [europepmc]

Related

• High-dose long-time defect evolution in tungsten studied by atomistically informed Object Kinetic Monte Carlo simulations
• Monte Carlo and kinetic Monte Carlo methods
• Molecular dynamics simulations of the defect evolution in tungsten on successive collision cascades
• Atomistic simulations of irradiation damage on the engineering timescale: Examining the dose rate effect in tungsten
• Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms