Ab initio study of polymorphism in layered ternary carbide M(4)AlC(3) (M = V, Nb and Ta)

IMR OpenIR

	Ab initio study of polymorphism in layered ternary carbide M(4)AlC(3) (M = V, Nb and Ta)
	J. Y. Wang; J. M. Wang; Y. C. Zhou; Z. J. Lin; C. F. Hu
	2008
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 M(4)AlC(3) (M = V, Nb and Ta) and Ti(4)AlN(3) 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 Ta(4)AlC(3) showed a possible polymorphic phase transformation driven by thermodynamic competition. The present theoretical results support the polymorphism of Ta(4)AlC(3) in experimental synthesis and explain the underlying thermodynamic mechanism. Polymorphism was excluded from V(4)AlC(3), Nb(4)AlC(3) and Ti(4)AlN(3). (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
部门归属	[wang, jingyang] chinese acad sci, int ctr mat phys, inst met res, shenyang 110016, peoples r china. [wang, jingyang; wang, jiemin; zhou, yanchun; lin, zhijun; hu, chunfeng] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [wang, jiemin; lin, zhijun; hu, chunfeng] chinese acad sci, grad sch, beijing 100039, peoples r china.;wang, jy (reprint author), chinese acad sci, int ctr mat phys, inst met res, shenyang 110016, peoples r china;jywang@imr.ac.cn
关键词	Carbides Phase Stability Density Functional Calculation Thermodynamic Phase Thin-films Mechanical-properties 1st-principles Ti3sic2 Ta4alc3 Transformation Deformation Stability Ti3gec2 Growth
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33135
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Y. Wang,J. M. Wang,Y. C. Zhou,et al. Ab initio study of polymorphism in layered ternary carbide M(4)AlC(3) (M = V, Nb and Ta)[J]. Scripta Materialia,2008,58(12):1043-1046.
APA	J. Y. Wang,J. M. Wang,Y. C. Zhou,Z. J. Lin,&C. F. Hu.(2008).Ab initio study of polymorphism in layered ternary carbide M(4)AlC(3) (M = V, Nb and Ta).Scripta Materialia,58(12),1043-1046.
MLA	J. Y. Wang,et al."Ab initio study of polymorphism in layered ternary carbide M(4)AlC(3) (M = V, Nb and Ta)".Scripta Materialia 58.12(2008):1043-1046.