Особенности образования комплекса из вакансии и смещенного атома в альфа цирконии

Abstract

We present the results of ab initio study of the formation of vacancies in the zirconium lattice due to the displacement of one atom from the equilibrium position to the interstitial sites of the ideal lattice. The six nonequivalent displacements were considered. An increase in the total lattice energy due to the formation of complex of vacancy and displaced atom in the lattice was established. It was shown that the atom displaced to the nearest interstitial sites are returned to the ideal lattice site. The displacement of a zirconium atom from the ideal lattice site to the nearest tetrahedral interstitial site requires almost 1.3 times as much energy as the octahedral interstitial site.