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  3. Vol. 13 No. 1-2 (2009)
  4. ELASTIC CONSTANTS AND ANALYTIC BOND ORDER POTENTIAL FOR ATOMISTIC SIMULATIONS OF SIMPLE CUBIC TUNGSTEN TRIOXIDE

ELASTIC CONSTANTS AND ANALYTIC BOND ORDER POTENTIAL FOR ATOMISTIC SIMULATIONS OF SIMPLE CUBIC TUNGSTEN TRIOXIDE

Abstract

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 shown 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.

Keywords:

tungsten trioxide, DFT, elastic constants, bond-order potential

Details

Issue
Vol. 13 No. 1-2 (2009)
Section
Research article
Published
2009-06-30
Licencja:
Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Authors

  • ZBIGNIEW DENDZIK

    Helsinki University of Technology, Nordic Hysitron Laboratory

  • DARIUSZ CHROBAK

    Helsinki University of Technology, Nordic Hysitron Laboratory

  • ROMAN NOWAK

    Helsinki University of Technology, Nordic Hysitron Laboratory

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