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Calculation E.A.M potentials for tungsten trioxide WO3

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Author Affiliations

  • 1Research Group of Physical Chemical and Mineralogical Properties of Materials and Faculty of Science and Technology (University Marien NGOUABI), Brazzaville, Congo
  • 2Research Group of Physical Chemical and Mineralogical Properties of Materials, Faculty of Science and Technology (University Marien NGOUABI), Brazzaville, Congo and Center of Geological and Mining Research, Brazzaville, Congo
  • 3Faculty of Science and Technology (University Marien NGOUABI), Brazzaville, Congo and Center of Geological and Mining Research, Brazzaville, Congo
  • 4Research Group of Physical Chemical and Mineralogical Properties of Materials and Normal High School (University Marien NGOUABI), P.O Box 69, Brazzaville
  • 5Research Group of Physical Chemical and Mineralogical Properties of Materials and Faculty of Science and Technology (University Marien NGOUABI), Brazzaville, Congo

Res. J. Material Sci., Volume 6, Issue (2), Pages 9-13, February,16 (2018)

Abstract

The pair potential model was used to determine the EAM potential of tungsten trioxide. The mixed potential was initially calculated as a linear combination of the potentials of the interacting elements through embedding function, electron density function and energy. For ordered phases, the results of a composition of the potentials at the stoichiometric WO3 concentration do not make possible to obtain the lattice constants of any phase, some transformations have been made to the mixed potential by the adjustment of the variable r for each term of the first and second members of the equation defining the mixed potential. Thus, according to the fixed parameter (a, b), the lattice parameters were found for the trioxide of tungsten (WO3) phase in agreement with the theoretical lattice constants and was used to validate the E.A.M model in the case of an ordered phase under stoichiometric conditions.

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