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	Ab initio study of polymorphism in layered ternary carbide m4alc3 (m = v, nb and ta)
	Wang, Jingyang1,2; Wang, Jiemin2,3; Zhou, Yanchun2; Lin, Zhijun2,3; Hu, Chunfeng2,3
刊名	Scripta materialia
	2008-06-01
卷号	58期号:12页码:1043-1046
关键词	Carbides Phase stability Density functional calculation Thermodynamic
ISSN号	1359-6462
DOI	10.1016/j.scriptamat.2008.01.058
通讯作者	Wang, jingyang(jywang@imr.ac.cn)
英文摘要	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.
WOS关键词	PHASE THIN-FILMS ; MECHANICAL-PROPERTIES ; 1ST-PRINCIPLES ; TI3SIC2 ; TA4ALC3 ; TRANSFORMATION ; DEFORMATION ; STABILITY ; TI3GEC2 ; GROWTH
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
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000255900200002
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2384237
专题	中国科学院大学
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.

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