Possibility of imperfections in α-boron

被引:4
作者
Dekura, Haruhiko [1 ]
Shirai, Koun [1 ]
Yanase, Akira [2 ]
机构
[1] Osaka Univ, ISIR, Nanosci & Nanotechnol Ctr, 8-1 Mihogaoka, Osaka, Japan
[2] Osaka Univ, ISIR, Osaka, Japan
来源
16TH INTERNATIONAL SYMPOSIUM ON BORON, BORIDES AND RELATED MATERIALS (ISBB 2008) | 2009年 / 176卷
关键词
BETA-RHOMBOHEDRAL BORON; MICROSCOPIC THEORY; CRYSTAL-STRUCTURE; DIFFUSION; SUPERCONDUCTIVITY; MECHANISMS; DEFECTS; FORM;
D O I
10.1088/1742-6596/176/1/012004
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
Recently, we have shown by density functional theory calculations that alpha-boron is the most stable phase at low temperature among icosahedron-based boron crystals. This is consistent with low-temperature crystal growth of alpha-boron. A problem of the calculation is, however, that the conclusion would be changed if defect states for beta-boron, which are observed in experiment, were taken into account. This urges us to suspect the perfectness of alpha-boron crystal. In this paper, we investigate possibility of imperfections of alpha-boron from the standpoint of crystal stability. Intrinsic defects of vacancy and self-interstitial have been examined. Based on the total energy calculations, we conclude that intrinsic defects are not present at a level above 0.1 at%.
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页数:7
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