| Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs | |
| Yu, R; Zhang, XF; He, LL; Ye, HQ | |
| Corresponding Author | Yu, R(ryu@lbl.gov) |
| 2005-05-01 | |
| Source Publication | JOURNAL OF MATERIALS RESEARCH
 |
| ISSN | 0884-2914 |
| Volume | 20Issue:5Pages:1180-1185 |
| Abstract | Using an all-electron, full potential first-principles method, we have investigated the topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs comparatively. By analyzing the charge density topology, it was found that the Ti-Si bonds are weaker in beta than in alpha, resulting in a destabilizing effect and lower Young's modulus in directions between a and c axes for beta. On the other hand, the Si-C bonds (absent in alpha) are formed in beta in the c direction. The formation of the Si-C bonds not only mitigates the destabilizing effect of the weaker Ti-Si bonds, but also results in larger Young's modulus in the c direction. In contrast to the high elastic anisotrophy, the elastic anisotropy of Ti3SiC2 is very low. |
| DOI | 10.1557/JMR.2005.0145 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| WOS ID | WOS:000229293700015 |
| Publisher | CAMBRIDGE UNIV PRESS |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/82384 |
| Corresponding Author | Yu, R |
| Affiliation | 1.Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA 2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Met Res Inst, Shenyang 110016, Peoples R China |
| Recommended Citation GB/T 7714 | Yu, R,Zhang, XF,He, LL,et al. Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs[J]. JOURNAL OF MATERIALS RESEARCH,2005,20(5):1180-1185. |
| APA | Yu, R,Zhang, XF,He, LL,&Ye, HQ.(2005).Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs.JOURNAL OF MATERIALS RESEARCH,20(5),1180-1185. |
| MLA | Yu, R,et al."Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs".JOURNAL OF MATERIALS RESEARCH 20.5(2005):1180-1185. |
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