Calculations were made of the formation and migration energies of various point defects and clustered defects. A newly developed set of parameters was presented for the modified embedded-atom method. Detailed molecular dynamics calculations of defect energies were performed by using the representative potentials: Pearson, Tersoff, and modified embedded-atom method. The results of the calculations were compared with first-principles calculations, and with available experimental data. The results were analyzed with regard to the development of a consistent empirical interatomic potential, and were used to consider various atomic migration processes.

H.Huang, N.M.Ghoniem, J.K.Wong, M.Baskes: Modelling and Simulation in Materials Science and Engineering, 1995, 3[5], 615-27