Superior mechanical properties of Nb(2)AsC to those of other layered ternary carbides: a first-principles study

IMR OpenIR

	Superior mechanical properties of Nb(2)AsC to those of other layered ternary carbides: a first-principles study
	T. Liao; J. Y. Wang; Y. C. Zhou
	2006
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	18 期号:41 页码:L527-L533
摘要	Nb(2)AsC showed superior mechanical properties to those of other layered ternary carbides (Kumar et al 2005 Appl. Phys. Lett. 86 111904). In the present density functional calculation, the underlying mechanism is interpreted by astonishing bonding features of Nb(2)AsC. The Nb d-As (p(x) + p(y)) and Nb d-As p(z) bonding states locate in the same energy range as those of Nb d-C p bonding, which indicates that the Nb-As bond has similar bonding strength as the Nb-C bond does; and thereafter, Nb(2)AsC has improved mechanical properties compared to the others. The present reported bonding features are interestingly different from those experienced by T(2)AlC (T=Ti, V, Cr, and Nb), wherein the weak T-Al coupling was separated from T-C bonding states in the higher energy level by a pseudogap. This work proposes an effective method to strengthen the relative weaker T-A (A is the A-group element) bonding in layered ternary carbides.
部门归属	chinese acad sci, met res inst, shenyang natl lab nat sci, high performance ceram div, shenyang 110016, peoples r china. chinese acad sci, met res inst, int ctr mat phys, shenyang 110016, peoples r china. chinese acad sci, grad sch, beijing 100039, peoples r china.;liao, t (reprint author), chinese acad sci, met res inst, shenyang natl lab nat sci, high performance ceram div, shenyang 110016, peoples r china
关键词	Ti3sic2 Solids Gpa
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34326
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	T. Liao,J. Y. Wang,Y. C. Zhou. Superior mechanical properties of Nb(2)AsC to those of other layered ternary carbides: a first-principles study[J]. Journal of Physics-Condensed Matter,2006,18(41):L527-L533.
APA	T. Liao,J. Y. Wang,&Y. C. Zhou.(2006).Superior mechanical properties of Nb(2)AsC to those of other layered ternary carbides: a first-principles study.Journal of Physics-Condensed Matter,18(41),L527-L533.
MLA	T. Liao,et al."Superior mechanical properties of Nb(2)AsC to those of other layered ternary carbides: a first-principles study".Journal of Physics-Condensed Matter 18.41(2006):L527-L533.