An improved interatomic potential for Zn was proposed which was based upon the semi-empirical tight-binding method, and included s, p and d atomic orbitals. The fitting procedure considered the elastic constants, lattice parameters (especially the c/a ratio) and the vacancy energy. Tests were performed on the stability of various structures, as compared with the hexagonal close-packed structure. The potential was used to calculate the structures and energies of basal stacking faults and (11▪2) and (10▪2) twin boundaries, with consistent results.

Calculation of the Energy of Extended Defects in Zinc by the Semi-Empirical Tight-Binding Method. A.Béré, A.Hairie, G.Nouet, E.Paumier: Materials Science Forum, 1999, 294-296, 219-22