Abstract
Abstract A many-body potential model based on the second moment of the tight-binding approximation is proposed for computer simulation of lattice defects in Zn. The constructed potential satisfactorily reproduces the experimental data: cohesive energy, equilibrium lattice constants, vacancy formation energy and elastic constants, except C 33. Mechanical and structural stability has been ensured and the stacking-fault energy has been determined to be close to the lower end of experimental estimates. As an application of the model, the monovacancy migration energies and the formation energy of single self-interstitials are calculated. A significant anisotropy of vacancy migration and a low value of interstitial formation energy is found, in full accordance with the results of previous experimental and theoretical studies. The shortcomings of spherically symmetric potentials applied to the hcp metals with c/a ratios strongly deviating from the ideal value are discussed.
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