The structural evolution of boron carbide via ab initio calculations

James E. Saal, Shunli Shang, Zi-kui Liu

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Abstract

The distribution of boron and carbon atoms in boron carbide (B4 C), the third hardest naturally occurring material, is a hotly debated subject. In the current work, an ab initio approach is applied to the entire composition range of boron carbide (∼8-20 at. % C) to determine what disordering mechanisms are responsible for such a large single-phase region. Based on the correctly predicted crystal structures, enthalpy of formation, and infrared phonon modes, we reveal direct evidence in support of a new defect model for boron carbide, where mixing occurs in the icosahedron for carbon-rich compositions and in the chain for boron-rich compositions.

Original languageEnglish (US)
Article number231915
JournalApplied Physics Letters
Volume91
Issue number23
DOIs
StatePublished - Dec 14 2007

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

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