Interatomic potentials and atomistic calculations of some metal hydride systems

Metal hydrides have attracted a lot of attention in both fundamental and applied researches. However, some important mechanical and thermodynamic properties of these systems have yet to be studied and understood. Atomistic simulation is a well-known powerful tool for the study of structures and properties of materials. The effective interatomic pair potentials for Ti, Zr, Hf, V, Nb, Ta and their hydrides are obtained by inverting the ab initio cohesive energy curves based on the lattice inversion method, and then the inverted pair potentials are used to calculate the mechanical and thermal properties of these hydrides. (Zr systems featured in figures.