Особенности взаимодействия кислорода с вакансиями в решетках хрома и альфа-циркония: расчет из первых принципов

Abstract

In this work was study solid solutions of oxygen in chromium and zirconium, the effect of oxygen on the energy of vacancy formation in these lattices. The binding energy of oxygen, vacancy formation, and energy of formation of oxygen-vacancy complexes, crystal lattice parameters, and electron density distribution were calculated by the pseudopotential method performed in the ABINIT package. The change in the energy of the system during the introduction of defects was studied in order to identify patterns that make it possible to prove the protective properties of the chromium coating on zirconium. The protective properties of the chromium coating were shown based on the negative value of formation energy of the oxygen-vacancy complexes