Defects in boron carbide: First-principles calculations and CALPHAD modeling

The energetics of defects in B4+xC boron carbide and β-boron are studied through first-principles calculations, the supercell phonon approach and the Debye–Grüneisen model. It is found that suitable sublattice models for β-boron and B4+xC are B101(B,C)4 and B11(B,C) (B,C,Va) (B,Va) (B,C,Va), respect...

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Bibliographic Details
Published in:Acta materialia 2012-12, Vol.60 (20), p.7207-7215
Main Authors: Saengdeejing, Arkapol, Saal, James E., Manga, Venkateswara Rao, Liu, Zi-Kui
Format: Article
Language:English
Subjects:
Applied sciences
Boron carbide
CALPHAD
Debye–Grüneisen model
Exact sciences and technology
First-principles calculations
Metals. Metallurgy
β-Boron
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Summary:The energetics of defects in B4+xC boron carbide and β-boron are studied through first-principles calculations, the supercell phonon approach and the Debye–Grüneisen model. It is found that suitable sublattice models for β-boron and B4+xC are B101(B,C)4 and B11(B,C) (B,C,Va) (B,Va) (B,C,Va), respectively. The thermodynamic properties of B4+xC, β-boron, liquid and graphite are modeled using the CALPHAD approach based on the thermochemical data from first-principles calculations and experimental phase equilibrium data in the literature. The concentrations of various defects are then predicted as a function of carbon composition and temperature.
ISSN:1359-6454
1873-2453
DOI:10.1016/j.actamat.2012.09.029