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

Arkapol Saengdeejing, James E. Saal, Venkateswara Rao Manga, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)7207-7215
Number of pages9
JournalActa Materialia
Issue number20
StatePublished - Dec 2012
Externally publishedYes


  • β-Boron
  • Boron carbide
  • Debye-Grüneisen model
  • First-principles calculations

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


Dive into the research topics of 'Defects in boron carbide: First-principles calculations and CALPHAD modeling'. Together they form a unique fingerprint.

Cite this