An improved interatomic potential for Zn was proposed which was based upon the semi-empirical tight-binding method; including s, p and d atomic orbitals. The fitting procedure took account of 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 with success to calculate the structures and energies of the basal stacking fault and the (11•2) and (10•2) twin boundaries.

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