First-principles studies on the pressure dependences of the stress-strain relationship and elastic stability of semiconductors
文献类型：期刊论文
| 作者 | S. Q. Wang ; H. Q. Ye ; S. Yip |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2006 |
| 卷号 | 18期号:2页码:395-409 |
| 关键词 | induced phase transitions iii-v semiconductors homogeneous crystals lattice instability lonsdaleite phases ideal strength finite strain constants si silicon |
| ISSN号 | 0953-8984 |
| 中文摘要 | We investigate the stress-strain relationship and elastic stability of zinc-blende GaP, GaN, InP and BN lattices under hydrostatic pressure by first-principles calculation. A simple and direct ab initio implementation for studying the mechanical properties of cubic crystals is developed. The four phases' full-set stress-strain coefficients in wide pressure ranges are theoretically calculated. The fundamental mechanism of elastic stability and the origin of phase transformation under hydrostatic pressure are explored. We found that the abilities for most of these lattices are enhanced to sustain axial strain but weaken to shear strain under higher pressure. The conditions of lattice stability are analysed using both the thermodynamic work-energy criterion and the elastic-stiffness criteria. We show that the lattice collapse of the perfect crystals is caused by the disappearance of their bulk moduli under volume dilation. Lattice defects are considered to be the main reason causing phase transformation under pressure. The correlation between the phonon softening and the variation of elastic coefficients is studied. The pressure dependence of the Kleinman internal strain parameter and its relationship to elastic stability is also explored. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34524]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | S. Q. Wang,H. Q. Ye,S. Yip. First-principles studies on the pressure dependences of the stress-strain relationship and elastic stability of semiconductors[J]. Journal of Physics-Condensed Matter,2006,18(2):395-409. |
| APA | S. Q. Wang,H. Q. Ye,&S. Yip.(2006).First-principles studies on the pressure dependences of the stress-strain relationship and elastic stability of semiconductors.Journal of Physics-Condensed Matter,18(2),395-409. |
| MLA | S. Q. Wang,et al."First-principles studies on the pressure dependences of the stress-strain relationship and elastic stability of semiconductors".Journal of Physics-Condensed Matter 18.2(2006):395-409. |
入库方式： OAI收割
来源：金属研究所
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