Superior mechanical properties of Nb2AsC to those of other layered ternary carbides: a first-principles study

doi:10.1088/0953-8984/18/41/L04

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	Superior mechanical properties of Nb2AsC to those of other layered ternary carbides: a first-principles study
	Liao, Ting ; Wang, Jingyang ; Zhou, Yanchun
通讯作者	Liao, Ting()
	2006-10-18
发表期刊	JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN	0953-8984
卷号	18 期号:41 页码:L527-L533
摘要	Nb2AsC 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 Nb2AsC. 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, Nb2AsC has improved mechanical properties compared to the others. The present reported bonding features are interestingly different from those experienced by T2AlC (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.
DOI	10.1088/0953-8984/18/41/L04
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000241277900004
出版者	IOP PUBLISHING LTD
引用统计	被引频次：32[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/321006/86149
专题	中国科学院金属研究所
通讯作者	Liao, Ting
作者单位	1.Chinese Acad Sci, Met Res Inst, Shenyang Natl Lab Nat Sci, High Performance Ceram Div, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Met Res Inst, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Liao, Ting,Wang, Jingyang,Zhou, Yanchun. Superior mechanical properties of Nb2AsC to those of other layered ternary carbides: a first-principles study[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2006,18(41):L527-L533.
APA	Liao, Ting,Wang, Jingyang,&Zhou, Yanchun.(2006).Superior mechanical properties of Nb2AsC to those of other layered ternary carbides: a first-principles study.JOURNAL OF PHYSICS-CONDENSED MATTER,18(41),L527-L533.
MLA	Liao, Ting,et al."Superior mechanical properties of Nb2AsC to those of other layered ternary carbides: a first-principles study".JOURNAL OF PHYSICS-CONDENSED MATTER 18.41(2006):L527-L533.