Localization of positions of impurity of carbon in crystal structures of polymorphic updatings of Nb5Si3 according to atomistic computer modeling

Marchenko E.I., Kuzmina N.A., Eremin N.N.
UDC
004.94
DOI
10.18577/2307-6046-2017-0-3-4-4
Article PDF (Russian) (693.96 KB)
How to cite
Marchenko E.I., Kuzmina N.A., Eremin N.N. Localization of positions of impurity of carbon in crystal structures of polymorphic updatings of Nb5Si3 according to atomistic computer modeling // Proceedings of VIAM. 2017. No. 3. DOI: 10.18577/2307-6046-2017-0-3-4-4. URL: https://test.viam.ru/en/journal/2017/3/4
Keywords
niobium-silicon natural composite materials, atomistic computer simulations, interaction potentials, diffusion, atoms of implementation.
Abstract

The method of atomistic computer modeling was developed consistent model of interatomic potentials, which allowed us to reproduce the crystal structures of three polymorphic modifications of niobium silicide (α-Nb5Si3, β-Nb5Si3, γ-Nb5Si3) with an error no more than 0,6%, as well as to calculate some physical properties. To assess the energy of the entering admixture of carbon atoms in the structure were further developed pair potentials interatomic Si–C, Nb–C and C–C. Two independent methods (Mott–Littleton and simulation in over the cell) first identified the energetically most favorable positions for the impurity atoms of carbon in the investigated structures.

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