Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1564520 | Computational Materials Science | 2006 | 5 Pages |
Abstract
The DFT Xα-discrete variation method was used to calculation creation probability of single and pairwise impurities in cubic phase of silicon carbide. It was shown that stoichiometric M → Si substitution is the favorable in systems 3C–SiC:M, where M = Sc, …, Cu. Atoms B, N and O in the C-substitution site and atom B in interstitial site form internal impurities. Atom P is the best atom-compensator for B impurity atom and atom Al—for N atom.
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Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Elmira I. Yuryeva,