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

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Title: MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion
Authors: Martín Bragado, Ignacio | Rivera de Mena, Antonio | Valles Alberdi, Gonzalo | Gómez Sellés, José Luis | Caturla, Maria J.
Research Group/s: Física de la Materia Condensada | Grupo de Nanofísica
Center, Department or Service: Universidad de Alicante. Departamento de Física Aplicada | Universidad de Alicante. Instituto Universitario de Materiales
Keywords: Kinetic Monte Carlo | Damage | Diffusion | Irradiation | Defects | Simulation
Knowledge Area: Física Aplicada
Issue Date: Dec-2013
Publisher: Elsevier
Citation: Computer Physics Communications. 2013, 184(12): 2703-2710. doi:10.1016/j.cpc.2013.07.011
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.
Sponsor: I. M.-B. wants to acknowledge funding of the project MASTIC (PCIG09-GA-2011-293783) by the Marie Curie Actions Grant FP7-PEOPLE-2011-CIG program. This work contributes to the Joint Programme of Nuclear Materials of the European Energy Research Alliance.
ISSN: 0010-4655 (Print) | 1879-2944 (Online)
DOI: 10.1016/j.cpc.2013.07.011
Language: eng
Type: info:eu-repo/semantics/article
Peer Review: si
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Appears in Collections:INV - Física de la Materia Condensada - Artículos de Revistas
INV - Grupo de Nanofísica - Artículos de Revistas

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