Knowledge Management System of Institue of Mechanics, CAS
| Ab initio investigation of the elasticity and stability of aluminium | |
Li WX(李微雪) ; Wang ZQ(王自强); Li, WX (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100080, Peoples R China.
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| Source Publication | Journal of Physics-Condensed Matter
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| 1998 | |
| Volume | 10Issue:43Pages:9889-9904 |
| ISSN | 0953-8984 |
| Abstract | On the basis of the pseudopotential plane-wave (PP-PW) method in combination with the local density functional theory (LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111] directions, and the biaxial proportional extension along [010] and [001] for aluminium are obtained. During the uniaxial loading, certain general behaviours of the energy versus the stretch and the load versus the stretch are confirmed; in each case, there exist three special unstressed structures: f.c.c., b.c.c., and f.c.t. for [001]; f.c.c., s.c., and b.c.c. for [111]. Using stability criteria, we find that all of these states are unstable, and always occur together with shear instability, except the natural f.c.c. structure. A Pain transformation from the stable f.c.c. structure to the stable b.c.c. configuration cannot be obtained by uniaxial compression along any equivalent [001] and [111] direction. The tensile strengths are similar for the two directions. For the higher energy barrier of the [111] direction, the compressive strength is greater than that for the [001] direction. With increase in the ratio of the biaxial proportional extension, the stress and tensile strength increase; however, the critical strain does not change significantly. Our results add to the existing ab initio database for use in fitting and testing interatomic potentials. |
| Subject Area | 弹性力学与塑性力学 |
| DOI | 10.1088/0953-8984/10/43/033 |
| URL | 查看原文 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000076843300033 |
| WOS Keyword | THEORETICAL STRENGTH ; PERFECT CRYSTAL |
| WOS Research Area | Physics |
| WOS Subject | Physics, Condensed Matter |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/16823 |
| Collection | 力学所知识产出(1956-2008) |
| Corresponding Author | Li, WX (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100080, Peoples R China. |
| Recommended Citation GB/T 7714 | Li WX,Wang ZQ,Li, WX . Ab initio investigation of the elasticity and stability of aluminium[J]. Journal of Physics-Condensed Matter,1998,10,43,:9889-9904. |
| APA | 李微雪,王自强,&Li, WX .(1998).Ab initio investigation of the elasticity and stability of aluminium.Journal of Physics-Condensed Matter,10(43),9889-9904. |
| MLA | 李微雪,et al."Ab initio investigation of the elasticity and stability of aluminium".Journal of Physics-Condensed Matter 10.43(1998):9889-9904. |
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