engleski

DFT study of the cohesive and structural properties of YNi5Hx compounds

YNi5Hx compounds with x = 0.0, 0.25, 0.5, 1.0, 3.0, 3.5, 4.0 were investigated using density functional theory with ultrasoft pseudopotentials and a plane wave basis set. The formation energetics of the consid ered compounds was investigated, and the preference of H atoms for particular interstitial sites was explored. The enthalpy of formation of the β phase, through the reaction α → β, was calculated and a reasonable correspondence was found between theoretical values and a value that was previously obtained from experiment.

Intermetallics; Metal hydrides; Electronic band structure; Enthalpy; DFT calculations

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