Phase stability in α - aaanβd -rhombohedral boron

Shunli Shang, Yi Wang, Raymundo Arroyave, Zi Kui Liu

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63 Scopus citations


Phase stability in α - and β-B has been investigated by using first-principles quasiharmonic phonon calculations. It is found that the defect-free α-B is more stable than the defect-free β-B at lower temperatures up to the predicted 1388 K. It is revealed that the defect-free β-B is mechanically unstable at high temperatures (above 1840 K), indicated by the appearance of imaginary phonon modes, which can be suppressed by introducing defects, e.g., the extra B atoms. This discovery is consistent with the experimental observations that defects occur commonly in β-B.

Original languageEnglish (US)
Article number092101
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number9
StatePublished - Mar 8 2007

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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