Simple analytic embedded atom potentials for HCP metals

摘要

A new simple analytic embedded atom model including a modified term, which has previously been successfully applied to the atoms in the FCC and BCC crystal systems in now extended to the HCP structure. The model parameters are determined for HCP transition metals Co, Hf, Re, Ru, Sc, Ti, Y and Zr with ide - Al c/a ratios. The model is fitted to the lattice constants, cohesive energy, vacancy formation energy, elastic Constants and is able to reproduce the experimental data quite well.