Phase stability in- and-rhombohedral boron Academic Article uri icon

abstract

  • Phase stability in - and -B has been investigated by using first-principles quasiharmonic phonon calculations. It is found that the defect-free -B is more stable than the defect-free -B at lower temperatures up to the predicted 1388 K. It is revealed that the defect-free -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 -B. 2007 The American Physical Society.

published proceedings

  • Physical Review B

author list (cited authors)

  • Shang, S., Wang, Y. i., Arroyave, R., & Liu, Z.

citation count

  • 56

complete list of authors

  • Shang, Shunli||Wang, Yi||Arroyave, Raymundo||Liu, Zi-Kui

publication date

  • March 2007