Calculated Location of Carbon and Boron Atoms in the Crystal Structures of α- and γ-Nb5Si3

Abstract

Atomistic computer simulation is used to calculate the Gibbs energy at 300 K in the α and γ modifications of Nb₅Si₃, which are reinforcing phases in in situ composite materials based on the Nb–Si system. The calculations are carried out for boron and carbon atoms at interstitial sites. The calculated change in the Gibbs energy ΔG_300 K and crystal chemistry analysis are used to conclude about the referred localization and solubility of boron and carbon atoms in the structures of the α and γ modifications of Nb₅Si₃.