Interatomic potentials and atomistic calculations of some metal hydride systems

Proceedings of the International Symposium on Metal-Hydrogen (MH 2000), Noosa Heads, QLD, 1-6 October 2000The effective interatomic pair potentials and atomistic calculations of metal hydride systems were presented. The interatomic potentials were obtained by inverting the ab initio cohesive energy curves based on the lattice inversion method. The inverted pair potentials were used to calculate the mechanical and thermal properties of the hydrides.Department of Mechanical Engineerin