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The Kinetic Monte Carlo Algorithm in Materials Science: Study of Radiation-Induced Segregation in Fe-Cr alloys [Slides]

KMC is a flexible tool applicable to many fields in Material Science. Continuum models need free energies and transport coefficients. Atomistic KMC: an efficient tool to study RIS especially when coupled with ab initio calculations. AKMC generates crucial data to incorporate in Phase Field methods. AKMC shows that RIS profiles depend strongly on the interface spacing. Drawbacks include that it is time consuming and limited to relatively short times. Self-Consistent Mean-Field (SCMF) is an alternative approach to calculate phenomenological coefficients that avoids the KMC caveats.

36 MATERIALS SCIENCE↗