Classical interatomic potentials for Si–O–F and Si–O–Cl systems
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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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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2001
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1400789