Abstract
The first-principle calculations of the interaction between helium and zirconium have been carried out. The main feature of studying such systems is the localization of a He atom in a region near the vacancy in Zr. It has shown that the location of a helium atom in a vacancy vicinity leads to lower formation energy. The calculated density of electron states curves revealed shifts of He 1s state by ~ 0.5 eV towards higher binding energies while located the vacancy vicinity against He-in-vacancy position. Moreover, He 2s states are observed in a region of Zr 4d states from –1.2 to –0.1 eV suggest the hybridization between these states. The crystal orbital Hamilton populations curves have been analyzed to reveal the features of the Zr-He chemical interaction due to the hybridization of He 2s and Zr 4d states.
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