MMonCa: A flexible and powerful new Kinetic Monte Carlo simulator

Martín-Bragado, I.; Rivera de Mena, Antonio; Valles, G. y Caturla Terol, Maria Jose (2012). MMonCa: A flexible and powerful new Kinetic Monte Carlo simulator. En: "11th Computer Simulation of Radiation Effects in Solids (COSIRES)", 24/06/2012 - 29/06/2012, Santa Fe, USA. pp. 1-21.

Descripción

Título: MMonCa: A flexible and powerful new Kinetic Monte Carlo simulator
Autor/es:
  • Martín-Bragado, I.
  • Rivera de Mena, Antonio
  • Valles, G.
  • Caturla Terol, Maria Jose
Tipo de Documento: Ponencia en Congreso o Jornada (Artículo)
Título del Evento: 11th Computer Simulation of Radiation Effects in Solids (COSIRES)
Fechas del Evento: 24/06/2012 - 29/06/2012
Lugar del Evento: Santa Fe, USA
Título del Libro: 11th Computer Simulation of Radiation Effects in Solids (COSIRES)
Fecha: Junio 2012
Materias:
Escuela: Instituto de Fusión Nuclear (UPM)
Departamento: Otro
Licencias Creative Commons: Reconocimiento - Sin obra derivada - No comercial

Texto completo

[img]
Vista Previa
PDF (Document Portable Format) - Se necesita un visor de ficheros PDF, como GSview, Xpdf o Adobe Acrobat Reader
Descargar (3MB) | Vista Previa

Resumen

Kinetic Monte Carlo (KMC) is a widely used technique to simulate the evolution of radiation damage inside solids. Despite de fact that this technique was developed several decades ago, there is not an established and easy to access simulating tool for researchers interested in this field, unlike in the case of molecular dynamics or density functional theory calculations. In fact, scientists must develop their own tools or use unmaintained ones in order to perform these types of simulations. To fulfil this need, we have developed MMonCa, the Modular Monte Carlo simulator. MMonCa has been developed using professional C++ programming techniques and has been built on top of an interpreted language to allow having a powerful yet flexible, robust but customizable and easy to access modern simulator. Both non lattice and Lattice KMC modules have been developed. We will present in this conference, for the first time, the MMonCa simulator. Along with other (more detailed) contributions in this meeting, the versatility of MMonCa to study a number of problems in different materials (particularly, Fe and W) subject to a wide range of conditions will be shown. Regarding KMC simulations, we have studied neutron-generated cascade evolution in Fe (as a model material). Starting with a Frenkel pair distribution we have followed the defect evolution up to 450 K. Comparison with previous simulations and experiments shows excellent agreement. Furthermore, we have studied a more complex system (He-irradiated W:C) using a previous parametrization [1]. He-irradiation at 4 K followed by isochronal annealing steps up to 500 K has been simulated with MMonCa. The He energy was 400 eV or 3 keV. In the first case, no damage is associated to the He implantation, whereas in the second one, a significant Frenkel pair concentration (evolving into complex clusters) is associated to the He ions. We have been able to explain He desorption both in the absence and in the presence of Frenkel pairs and we have also applied MMonCa to high He doses and fluxes at elevated temperatures. He migration and trapping dominate the kinetics of He desorption. These processes will be discussed and compared to experimental results. [1] C.S. Becquart et al. J. Nucl. Mater. 403 (2010) 75

Más información

ID de Registro: 20340
Identificador DC: http://oa.upm.es/20340/
Identificador OAI: oai:oa.upm.es:20340
URL Oficial: http://cosires.newmexicoconsortium.org/
Depositado por: Memoria Investigacion
Depositado el: 06 Nov 2013 18:56
Ultima Modificación: 21 Abr 2016 23:05
  • Open Access
  • Open Access
  • Sherpa-Romeo
    Compruebe si la revista anglosajona en la que ha publicado un artículo permite también su publicación en abierto.
  • Dulcinea
    Compruebe si la revista española en la que ha publicado un artículo permite también su publicación en abierto.
  • Recolecta
  • e-ciencia
  • Observatorio I+D+i UPM
  • OpenCourseWare UPM