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

• Autorzy: Dendzik Z. , Chrobak D. , Nowak R.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

tungsten trioxide; DFT; elastic constans; bond-order potential

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2009
• Tom: Vol. 13, No 1-2
• Strony: 93--98
• Opis fizyczny: Bibliogr. 22 poz., rys., tab.

Twórcy

autor

Dendzik Z.

autor

Chrobak D.

autor

Nowak R.

• Nordic Hysitron Laboratory, Helsinki University of Technology, Vuorimiehentie 2A, 02015 Espoo, Finland, Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland,

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