Artificial Intelligence For Use In Atomistic Kinetic Monte Carlo Simulations

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A new approach to atomistic kinetic Monte Carlo (AKMC) simulations based on the determination of vacancy migration barriers as functions of the local atomic environment has been developed, with a view to provide a better description of the kinetic path followed by the system through diffusion of solute atoms in the alloy via vacancy mechanism. Tabulated values of barriers versus local atomic configurations (LAC) including atoms up to 2nd nearest neighbour shell, obtained by molecular dynamics (MD) techniques, have been used to train an artificial intelligence (AI) system to recognize the LACs and predict the barriers accordingly. Here some details on the method and preliminary results are presented and briefly discussed.


Original languageEnglish
Title of host publicationMMM*** Third International Conference Multiscale Materials Modeling
Place of PublicationFreiburg, Germany
Publication statusPublished - Sep 2006
Event3rd Intl Conf on Multiscale Materials Modeling - Fraunhoffer Institute for Mechanics of Materials - University of Freiburg, Freiburg, Germany
Duration: 18 Sep 200622 Sep 2006


Conference3rd Intl Conf on Multiscale Materials Modeling


  • artificial intelligence, kinetic Monte Carlo, iron-copper

ID: 252173