Calculation of Energy Characteristics of Point Defects in bcc Iron by Molecular Dynamic Technique

Abstract

Abstract The influence of the calculation procedure on the energy characteristics of vacancies and helium impurities in α-iron is considered. Calculations are performed with the help of long-range oscillating interatomic pair potentials found on the basis of a model pseudopotential approach. It is shown that for improving the convergence of the lattice sums one must introduce space windows. The best results were obtained with the Vashista-Singwi local-field correction and the modified windowmodulation interatomic potential based on the Heine-Abarenkov pseudopotential with the Animalu formfactors