Development of n-body interatomic potentials for calculating the thermodynamic characteristics of V-Nb-Mo-W alloys

New interatomic potentials for Mo and binary systems V-Nb, V-Mo, Nb-Mo, Nb-W and Mo-W are constructed taking into account the angular dependencies of interatomic interactions. Together with the potentials constructed earlier in the same approach, a complete set of potentials for modeling alloys of t...

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Veröffentlicht in:IOP conference series. Materials Science and Engineering 2021-01, Vol.1014 (1), p.12022
Hauptverfasser: Maksimenko, V N, Lipnitskii, A G
Format: Artikel
Sprache:eng
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Zusammenfassung:New interatomic potentials for Mo and binary systems V-Nb, V-Mo, Nb-Mo, Nb-W and Mo-W are constructed taking into account the angular dependencies of interatomic interactions. Together with the potentials constructed earlier in the same approach, a complete set of potentials for modeling alloys of the V-Nb-Mo-W system at any component concentrations is obtained. A tendency to narrow the range of values of the calculated enthalpy of formation and the volume of formation in equiatomic alloys of the V-Nb-Mo-W system with an increase in the number of components was found. Deviations from the Vegard's rule in the volume of formation of these alloys are shifted to the negative range of values when the number of components is more than two.
ISSN:1757-8981
1757-899X
DOI:10.1088/1757-899X/1014/1/012022