The structural materials in energy applications are mostly polycrystalline, and hence, during the modelling, it is crucial to describe the properties in the presence of grain boundaries (GBs). The alterations of the chemical composition, the local symmetry, and the strain state may occur at the boundary region. Each of these factors has a contribution to the behaviour of radiation point defects (PDs) such as interstitial atoms or vacancies which play an important role in numerous processes and properties of materials. As a consequence, a proper survey of the performance of the structural materials, such as Fe-Cr alloys, require a precise knowledge of PDs-GBs interactions.

In this study, we investigate how the GB presence affects the distribution and behaviour of alloying elements and point defects in bcc Fe-Cr random alloy. We are using the spin-polarized density functional theory (DFT) calculations, molecular dynamics and DFT-based atomistic kinetic Monte Carlo simulations in order to explore the energy landscape of GBs cohesion and segregation tendency.