A new scheme of many-body potentials for hcp metals

A nonspherical symmetric model of embedding atom potential is schemed for hexagonal close-packed (hcp) metals. The empirical embedding energy function and core–core repulsion used in this paper are based on the embedded atom theories of Daw–Baskes (D–B) and Finnis–Sinclair (F–S). The cohesive energy, vacancy formation energy, bulk modulus and elastic constants of five hcp metals are calculated and compared with the experimental data. The results show that it is useful in the calculations of mechanical and cohesive properties of hcp metals and can be used in computer simulations of the study of material properties with molecular dynamic method.