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

Liao, Ting, Wang, Jingyang and Zhou, Yanchun (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. doi:10.1088/0953-8984/18/41/L04


Author Liao, Ting
Wang, Jingyang
Zhou, Yanchun
Title Superior mechanical properties of Nb(2)AsC to those of other layered ternary carbides: A first-principles study
Formatted title
Superior mechanical properties of Nb2AsC to those of other layered ternary carbides: A first-principles study
Journal name Journal of Physics: Condensed Matter   Check publisher's open access policy
ISSN 0953-8984
1361-648X
Publication date 2006-10-18
Sub-type Article (original research)
DOI 10.1088/0953-8984/18/41/L04
Volume 18
Issue 41
Start page L527
End page L533
Total pages 8
Place of publication Temple Back, Bristol, U.K.
Publisher Institute of Physics Publishing
Language eng
Formatted abstract
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 (px+py) and Nb d–As pz 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.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: Australian Institute for Bioengineering and Nanotechnology Publications
 
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Created: Tue, 22 Mar 2011, 21:57:22 EST by Dr Ting Liao on behalf of Aust Institute for Bioengineering & Nanotechnology