Abstract:The predictive calculations of vacancy formation energies in metals: Cu, Ag, Ni, Pt, Au, Pd, Ir and Rh are presented. The energy is given as a function of electron density. Density functional theory underestimates the vacancy formation energy when structural relaxation is included. The unrelaxed mono-vacancy formation, unrelaxed di-vacancy formation, unrelaxed di-vacancy binding and low index surface energies of the fcc transition metals Cu, Ag, Ni, Pt, Au, Pd, Ir and Rh has been calculated using embedded atom… Show more
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