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Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs
Yu, R; Zhang, XF; He, LL; Ye, HQ
Corresponding AuthorYu, R(ryu@lbl.gov)
2005-05-01
Source PublicationJOURNAL OF MATERIALS RESEARCH
ISSN0884-2914
Volume20Issue:5Pages:1180-1185
AbstractUsing 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.
DOI10.1557/JMR.2005.0145
Indexed BySCI
Language英语
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000229293700015
PublisherCAMBRIDGE UNIV PRESS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/82384
Corresponding AuthorYu, R
Affiliation1.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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