Ab initio study of polymorphism in layered ternary carbide M4AlC3 (M = V, Nb and Ta)

doi:10.1016/j.scriptamat.2008.01.058

IMR OpenIR

	Ab initio study of polymorphism in layered ternary carbide M4AlC3 (M = V, Nb and Ta)
	Wang, Jingyang 1,2; Wang, Jiemin 2,3; Zhou, Yanchun 2; Lin, Zhijun 2,3; Hu, Chunfeng 2,3
通讯作者	Wang, Jingyang(jywang@imr.ac.cn)
	2008-06-01
发表期刊	SCRIPTA MATERIALIA
ISSN	1359-6462
卷号	58 期号:12 页码:1043-1046
摘要	The mechanical and thermodynamic stabilities of M4AlC3 (M = V, Nb and Ta) and Ti4AlN3 polymorphs were investigated by means of the first-principles pseudopotential total energy method. All compounds satisfied the Born criteria for mechanical stability, but had different thermodynamic stabilities. Only Ta4AlC3 showed a possible polymorphic phase transformation driven by thermodynamic competition. The present theoretical results support the polymorphism of Ta4AlC3 in experimental synthesis and explain the underlying thermodynamic mechanism. Polymorphism was excluded from V4AlC3, Nb4AlC3 and Ti4AlN3. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
关键词	carbides phase stability density functional calculation thermodynamic
DOI	10.1016/j.scriptamat.2008.01.058
收录类别	SCI
语种	英语
WOS研究方向	Science & Technology - Other Topics ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000255900200002
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：45[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/321006/92536
专题	中国科学院金属研究所
通讯作者	Wang, Jingyang
作者单位	1.Chinese Acad Sci, Int Ctr Mat Phys, Inst Met Res, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 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	Wang, Jingyang,Wang, Jiemin,Zhou, Yanchun,et al. Ab initio study of polymorphism in layered ternary carbide M4AlC3 (M = V, Nb and Ta)[J]. SCRIPTA MATERIALIA,2008,58(12):1043-1046.
APA	Wang, Jingyang,Wang, Jiemin,Zhou, Yanchun,Lin, Zhijun,&Hu, Chunfeng.(2008).Ab initio study of polymorphism in layered ternary carbide M4AlC3 (M = V, Nb and Ta).SCRIPTA MATERIALIA,58(12),1043-1046.
MLA	Wang, Jingyang,et al."Ab initio study of polymorphism in layered ternary carbide M4AlC3 (M = V, Nb and Ta)".SCRIPTA MATERIALIA 58.12(2008):1043-1046.