Phase stability in α- and β-rhombohedral boron

被引：66

作者：

Shang, Shunli ^{[1
]}

Wang, Yi ^{[1
]}

Arroyave, Raymundo ^{[1
]}

Liu, Zi-Kui ^{[1
]}

机构：

[1] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 09期

关键词：

D O I：

10.1103/PhysRevB.75.092101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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

引用

页数：4

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