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
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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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