Calculated Location of Carbon and Boron Atoms in the Crystal Structures of α- and γ-Nb5Si3
- Authors: Kuz’mina N.A.1, Svetlov I.L.1, Marchenko E.I.2
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Affiliations:
- All-Russia Research Institute of Aviation Materials (VIAM)
- Faculty of Geology, Moscow State University
- Issue: Vol 2018, No 7 (2018)
- Pages: 655-662
- Section: Article
- URL: https://journals.rcsi.science/0036-0295/article/view/172000
- DOI: https://doi.org/10.1134/S0036029518070066
- ID: 172000
Cite item
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 ΔG300 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.
About the authors
N. A. Kuz’mina
All-Russia Research Institute of Aviation Materials (VIAM)
Author for correspondence.
Email: viamlab1@mail.ru
Russian Federation, Moscow, 105005
I. L. Svetlov
All-Russia Research Institute of Aviation Materials (VIAM)
Email: neremin@geol.msu.ru
Russian Federation, Moscow, 105005
E. I. Marchenko
Faculty of Geology, Moscow State University
Author for correspondence.
Email: neremin@geol.msu.ru
Russian Federation, Moscow