TY - JOUR
T1 - Defects in boron carbide
T2 - First-principles calculations and CALPHAD modeling
AU - Saengdeejing, Arkapol
AU - Saal, James E.
AU - Manga, Venkateswara Rao
AU - Liu, Zi Kui
N1 - Funding Information:
This work is funded by the National Science Foundation (NSF) through Focused Research Group (FRG) Grant DMR-0514592 led by Prof. David Larbalestier. First-principles calculations were carried out on the CyberSTAR and the LION clusters at the Pennsylvania State University supported in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University. We would also like to thank Dr. Shunli Shang, Dr. Dongwon Shin, Dr. Raymundo Arroyave, and Ms. Sara Prins for their helps in first-principles calculations and CALPHAD modeling and stimulating discussions.
PY - 2012/12
Y1 - 2012/12
N2 - The energetics of defects in B 4+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 B 4+xC are B 101(B,C) 4 and B 11(B,C) (B,C,Va) (B,Va) (B,C,Va), respectively. The thermodynamic properties of B 4+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.
AB - The energetics of defects in B 4+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 B 4+xC are B 101(B,C) 4 and B 11(B,C) (B,C,Va) (B,Va) (B,C,Va), respectively. The thermodynamic properties of B 4+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.
KW - Boron carbide
KW - CALPHAD
KW - Debye-Grüneisen model
KW - First-principles calculations
KW - β-Boron
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U2 - 10.1016/j.actamat.2012.09.029
DO - 10.1016/j.actamat.2012.09.029
M3 - Article
AN - SCOPUS:84868197286
SN - 1359-6454
VL - 60
SP - 7207
EP - 7215
JO - Acta Materialia
JF - Acta Materialia
IS - 20
ER -