Atomistic Modeling of Symmetric and Asymmetric Σ5 $$\left\langle {{\text{001}}} \right\rangle $$ Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion

Symmetric and three asymmetric Σ5 $$\left\langle {001} \right\rangle $$ tilt grain boundaries in niobium were studied by computer-aided modeling methods. The structure and energy of considered boundaries and the formation energy of point defects in them were calculated by molecular static modeling. The dependences of the formation energy of point defects on the distance from the plane of grain boundary were analyzed. The grain-boundary self-diffusion coefficients were calculated for the considered boundaries by the molecular dynamics method.