Interatomic potentials and atomistic calculations of some metal hydride systems
نویسندگان
چکیده
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. 2002 Published by Elsevier Science B.V.
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