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New interatomic potentials for simulation of refractory bcc metals: Nb, Mo, Ta and W

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Accuracy simulation of BCC refractory metals requires a description of their thermal expansion, melting point and heat of fusion with great accuracy in conjunction with other basic characteristics of these metals. The interatomic potentials satisfying this requirement are currently not available. The interaction potentials between atoms in niobium, molybdenum, tantalum and tungsten in the new method developed by us earlier are constructed. The cohesive energy, the lattice constant, the elastic modules, the equation of state, the energy formation and the energy migration of vacancy, the phonon dispersion curves, the thermal expansion, the melting point and the heat of fusion were calculated for each metal and found good agreement with the experimental data. The energy formation of interstitial atoms and the energy formation of free surfaces with low Miller indices were calculated with constructed potentials.

Keywords

interatomic potentials; refractory metals; thermal expansion; melting point; heat of fusion

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DOI

10.20310/1810-0198-2017-22-1-45-55

UDC

004.942, 538.953

Pages

45-55

References

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Received

2017-02-07

Section of issue

Physics

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