The main objective of this postdoctoral research is to develop, calibrate and apply a CPF (crystalline phase field) model capable of simulating irradiation-induced segregation at grain boundaries in model Fe-Cr alloys, which are representative of ferritic-martensitic steels. The work will focus in particular on reproducing the atomic structure of grain boundaries and investigating the influence of their crystallographic orientation on segregation phenomena.
The project will also enable an assessment of the suitability of this approach as an alternative to current mean-field models used to describe irradiation-induced segregation (IIS). Particular attention will be paid to comparing the properties of point defects (formation and migration energies of vacancies and interstitials) obtained using the CPF method with those derived from molecular dynamics (MD) simulations.