Use of computational intelligence for the prediction of vacancy migration energies in atomistic kinetic monte carlo simulations

Abstract

In this work, we try to build a regression tool to partially replace the use of CPU-time consuming atomic-level procedures for the calculation of point-defect migration energies in Atomistic Kinetic Monte Carlo (AKMC) simulations, as functions of the Local Atomic Configuration (LAC). Two approaches are considered: the Cluster Expansion (CE) and the… (More)
DOI: 10.1080/18756891.2008.9727630

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