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Elastic constants and analytic bond order potential for atomistic simulations of simple cubic tungsten trioxide

Dendzik Z., Chrobak D., Nowak R.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2009

Vol. 13, No 1-2

93-98

A set of elastic constants was calculated and a parametrization of the potential was derived for simple cubic tungsten trioxide based on an analytical bond-order scheme. It was show that the obtained parametrization provided a good description of interatomic forces and such properties as the lattice constant, the bulk modulus and the elastic constants.