Knowledge Management System of Institue of Mechanics, CAS
| Elasticity, stability, and ideal strength of beta-SiC in plane-wave-based ab initio calculations | |
Li WX(李微雪) ; Wang ZQ(王自强); Li, WX (reprint author), Chinese Acad Sci, Inst Mech, Lab Nonlinear Mech Continuous Media, Beijing 100080, Peoples R China.
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| Source Publication | Physical Review B
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| 1999 | |
| Volume | 59Issue:6Pages:3993-4001 |
| ISSN | 0163-1829 |
| Abstract | On the basis of the pseudopotential plane-wave method and the local-density-functional theory, this paper studies energetics, stress-strain relation, stability, and ideal strength of beta-SiC under various loading modes, where uniform uniaxial extension and tension and biaxial proportional extension are considered along directions [001] and [111]. The lattice constant, elastic constants, and moduli of equilibrium state are calculated and the results agree well with the experimental data. As the four SI-C bonds along directions [111], [(1) over bar 11], [11(1) over bar] and [111] are not the same under the loading along [111], internal relaxation and the corresponding internal displacements must be considered. We find that, at the beginning of loading, the effect of internal displacement through the shuffle and glide plane diminishes the difference among the four Si-C bonds lengths, but will increase the difference at the subsequent loading, which will result in a crack nucleated on the {111} shuffle plane and a subsequently cleavage fracture. Thus the corresponding theoretical strength is 50.8 GPa, which agrees well with the recent experiment value, 53.4 GPa. However, with the loading along [001], internal relaxation is not important for tetragonal symmetry. Elastic constants during the uniaxial tension along [001] are calculated. Based on the stability analysis with stiffness coefficients, we find that the spinodal and Born instabilities are triggered almost at the same strain, which agrees with the previous molecular-dynamics simulation. During biaxial proportional extension, stress and strength vary proportionally with the biaxial loading ratio at the same longitudinal strain. |
| Subject Area | 力学 |
| DOI | 10.1103/PhysRevB.59.3993 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000078699400012 |
| WOS Keyword | SILICON-CARBIDE POLYTYPES ; THEORETICAL STRENGTH ; LATTICE INSTABILITY ; CRYSTAL STABILITY ; CARBON NANOTUBES ; PERFECT CRYSTAL ; GROWTH ; SOLIDS ; PSEUDOPOTENTIALS ; NANORODS |
| WOS Research Area | Physics |
| WOS Subject | Physics, Condensed Matter |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/15993 |
| Collection | 力学所知识产出(1956-2008) |
| Corresponding Author | Li, WX (reprint author), Chinese Acad Sci, Inst Mech, Lab Nonlinear Mech Continuous Media, Beijing 100080, Peoples R China. |
| Recommended Citation GB/T 7714 | Li WX,Wang ZQ,Li, WX . Elasticity, stability, and ideal strength of beta-SiC in plane-wave-based ab initio calculations[J]. Physical Review B,1999,59,6,:3993-4001. |
| APA | 李微雪,王自强,&Li, WX .(1999).Elasticity, stability, and ideal strength of beta-SiC in plane-wave-based ab initio calculations.Physical Review B,59(6),3993-4001. |
| MLA | 李微雪,et al."Elasticity, stability, and ideal strength of beta-SiC in plane-wave-based ab initio calculations".Physical Review B 59.6(1999):3993-4001. |
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