Atomistic Kinetic Monte Carlo studies of microchemical evolutions driven by diffusion processes under irradiation |
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Authors: | F. Soisson C.S. Becquart C. Domain E. Vincent |
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Affiliation: | a Service de Recherches de Métallurgie Physique, CEA Saclay, 91191 Gif-sur-Yvette, France b Unité Matériaux Et Techniques (UMET), UMR 8207, Université Lille-1, F-59655 Villeneuve d′Ascq Cedex, France c Structural Materials Group, Nuclear Materials Science Institute, SCK•CEN, Boeretang 200, B 2400 Mol, Belgium d EDF-R&D Département MMC, Les Renardières, F-77818 Moret-sur-Loing Cedex, France e Laboratoire de Métallurgie Physique et Génie des Matériaux, UMR 8517, Université Lille-1, F-59655 Villeneuve d’Ascq Cedex, France |
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Abstract: | Atomistic Kinetic Monte Carlo (AKMC) simulations are a powerful tool to study the microstructural and microchemical evolution of alloys controlled by diffusion processes, under irradiation and during thermal ageing. In the framework of the FP6 Perfect program, two main approaches have been applied to binary and multicomponent iron based alloys. The first one is based on a diffusion model which takes into account vacancy and self-interstitial jumps, using simple rigid lattice approximation and broken-bond models to compute the point-defect jump frequencies. The corresponding parameters are fitted on ab initio calculations of a few typical configurations and migration barriers. The second method uses empirical potentials to compute a much larger number of migration barriers, including atomic relaxations, and Artificial Intelligence regression methods to predict the other ones. It is somewhat less rapid than the first one, but significantly more than simulations using “on-the-fly” calculations of all the barriers. We review here the recent advances and perspectives concerning these techniques. |
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