Atomic structure of the Zr–He, Zr–vac, and Zr–vac–He systems: First-principles calculation

The ab initio investigations have been performed for the atomic structure of the Zr–He, Zr–vac, and Zr–vac–He systems with concentrations of helium atoms and vacancies (vac) of ~6 at %. A heliuminduced instability of the zirconia lattice has been revealed in the Zr–He system, which disappears with the formation of vacancies. The most preferred positions of impurities in the metal lattice have been determined. The energy of helium dissolution and the excess volume introduced by helium have been calculated. It has been established that the presence of helium in the Zr lattice leads to a significant decrease in the energy of vacancy formation.