Two-body interatomic potentials were developed for the molecular dynamics simulation of this material. These satisfactorily reproduced the experimentally determined phonon density of states and diffusion constants in the -, -, and -phases, as well as thermodynamic parameters such as the melting point. It was found that the diffusion constants were extremely sensitive to the exact potential which was chosen. It was noted that there was strong evidence for the occurrence of cooperative diffusion in the -phase.

J.X.M.Zheng-Johansson, I.Ebbsjoe, R.L.McGreevy: Solid State Ionics, 1995, 82[3-4], 115-22