Calculations of vacancy binding energies to Cu-V complexes in FeCu alloys

摘要

The binding energies of vacancies to copper-vacancy clusters in ferritic alloys containing Cu are of great importance as parameters for Object Kinetic Monte Carlo (OKMC) or Rate Equation (RE) models for the prediction of Cu precipitation under irradiation. Copper-vacancy complexes created after irradiation influence the mechanic properties of irradiated steels since they are obstacles to dislocation motion and lead to hardening and embrittlement of the material. The main purpose of this work is to find an efficient computational procedure to perform the calculation of copper-vacancy complex formation energies and corresponding vacancy binding energies in bcc Fe-Cu alloys, in order to calculate a whole matrix of values, from small to large complex sizes.