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Semi-Empirical Tight-Binding Parameters for Total Energy Calculation in Zinc

  • A. Bere (a1), A. Hairie (a1), G. Nouet (a1) and E. Paumier (a1)

Abstract

The semi-empirical tight-binding method is used to build up an interatomic potential in zinc. Using relaxed structures, the parameters are fitted to the lattice parameters, the elastic constants and the vacancy formation energy. The total energy calculation predicts the stability of the h.c.p. structure. The potential is used to calculate the energy of some extended defects: the basal stacking fault and two twin boundaries.

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