Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs

doi:10.1557/JMR.2005.0145

IMR OpenIR

	Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs
	Yu, R ; Zhang, XF ; He, LL ; Ye, HQ
通讯作者	Yu, R(ryu@lbl.gov)
	2005-05-01
发表期刊	JOURNAL OF MATERIALS RESEARCH
ISSN	0884-2914
卷号	20 期号:5 页码:1180-1185
摘要	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
收录类别	SCI
语种	英语
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000229293700015
出版者	CAMBRIDGE UNIV PRESS
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/82788
通讯作者	Yu, R
作者单位	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
推荐引用方式 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.