Energy characteristics of the interaction of point defects with symmetrically inclined boundary 5 (210) [001] in the alloy FeCr

This paper studies the energy properties of symmetrically inclined grain boundary 5(210)[ 001] in -Fe, containing chromium. The study is carried out by the method of molecular statics simulations based on a many-interatomic interaction. The estimates of the specific energy boundaries and sizes of the corresponding grain boundary regions are obtained in pure iron at zero temperature and in the binary alloy Fe- 9at.% Cr at temperatures between 0 and 300 K. The energy of the formation and binding of vacancy, self-interstitial atoms, and substitute Cr atoms with grain boundary region in iron are evaluated. Two types of self-interstitial dumbbell configurations with orientation of : Fe-Fe and mixed Fe-Cr dumbbells. It is revealed that the binding energy of interstitial configurations with grain boundary regions is positive. The binding energy of a vacancy with a majority position in the grain boundary region is positive too. The binding energy of the substitution Cr atom changes sign depending on the position in the boundary region, the maximum positive binding energy is of 0.05 eV.