Structure stability and electronic properties of the Zr-He system: First-principles calculations

Ab initio studies are carried out for the atomic and electronic structures of the Zr-He system. It is revealed that zirconium undergoes a phase transition induced by helium. The most preferred position of the impurity in the metal lattice is determined. The energy of dissolution of helium and the excess volume introduced by helium are calculated. It is shown that the presence of helium in the Zr lattice significantly perturbs the valence charge density of the metal and substantially changes its electronic structure.