Abstract
Semi-empirical potentials of helium–helium and helium–vanadium interactions in vanadium are calculated based on the earlier developed theoretical model of a metal crystal which includes contributions of two-body components of atomic interactions and the s- and d-electrons into the binding energy of transition metals. Using the molecular dynamics (MD)-method the equilibrium properties (energies, entropies, relaxation volumes and others) are calculated and the atomic configurations of helium-vacancy clusters (He n V m , n⩽15, m⩽3) with the minimum free energy of formation are determined. The most probable mechanisms of helium clustering and diffusion are defined. Energetic criteria for realization of the main processes which contribute to the experimental helium thermal desorption spectra are investigated with reference to the experiments on thermal helium desorption spectroscopy (THDS).
Published Version
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