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.
|Title of host publication||MMM*** Third International Conference Multiscale Materials Modeling|
|Place of Publication||Freiburg, Germany|
|State||Published - Sep 2006|
|Event||3rd Intl Conf on Multiscale Materials Modeling - Fraunhoffer Institute for Mechanics of Materials - University of Freiburg, Freiburg|
Duration: 18 Sep 2006 → 22 Sep 2006
|Conference||3rd Intl Conf on Multiscale Materials Modeling|
|Period||2006-09-18 → 2006-09-22|