Phase stability in α - aaanβd -rhombohedral boron

Shunli Shang, Yi Wang, Raymundo Arroyave, Zi-kui Liu

Research output: Contribution to journalArticle

53 Citations (Scopus)

Abstract

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
Volume75
Issue number9
DOIs
StatePublished - Mar 8 2007

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Boron
Phase stability
boron
Defects
defects
Atoms
Temperature
atoms

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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Phase stability in α - aaanβd -rhombohedral boron. / Shang, Shunli; Wang, Yi; Arroyave, Raymundo; Liu, Zi-kui.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 75, No. 9, 092101, 08.03.2007.

Research output: Contribution to journalArticle

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