Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs

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	Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs
	R. Yu; X. F. Zhang; L. L. He; H. Q. Ye
	2005
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.
部门归属	lawrence berkeley lab, div mat sci, berkeley, ca 94720 usa. chinese acad sci, shenyang natl lab mat sci, met res inst, shenyang 110016, peoples r china.;yu, r (reprint author), lawrence berkeley lab, div mat sci, berkeley, ca 94720 usa;ryu@lbl.gov
关键词	Transition-metals Constants Si
URL	查看原文
WOS记录号	WOS:000229293700015
引用统计	被引频次：28[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35187
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	R. Yu,X. F. Zhang,L. L. He,et al. Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs[J]. Journal of Materials Research,2005,20(5):1180-1185.
APA	R. Yu,X. F. Zhang,L. L. He,&H. Q. Ye.(2005).Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs.Journal of Materials Research,20(5),1180-1185.
MLA	R. Yu,et al."Topology of charge density and elastic anisotropy of Ti3SiC2 polymorphs".Journal of Materials Research 20.5(2005):1180-1185.