Особенности взаимодействия водорода с вакансиями в альфа-цирконии и ниобии

Abstract

The results of a first-principles study of the position and binding energy of hydrogen atoms near vacancies in Zr/Nb metals using the density functional theory are presented. The hydrogen atoms occupy tetrahedral and octahedral interstitial sites near the vacancy in metal lattice. It was reveal that the tetrahedral sites for hydrogen near the vacancy in niobium are unstable. In a zirconium lattice near a vacancy, it is energetically more preferable for a hydrogen atom to occupy an interstitial site in the basal plane