Stable M(2)AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation

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	Stable M(2)AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation
	J. M. Wang; J. Y. Wang; Y. C. Zhou
	2008
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	20 期号:22
摘要	We investigated the stable (0001) surfaces of M(2)AlC (M = Ti, V and Cr) using the first-principles plane-wave pseudopotential total energy method. Four possible (0001) terminations were considered by breaking the M-Al and M-C bonds. The corresponding surface energies were calculated and compared. The Al-and M(C)-terminated (0001) surfaces demonstrated better stability than the C- and M(Al)-terminated surfaces by their much lower surface energies. In addition, the stability of surfaces was predicted under various chemical environments as a function of chemical potentials. We further investigated the character of surface relaxations. The electronic structures of the stable Al- and M(C)-terminated surfaces were analyzed.
部门归属	[wang, jiemin; wang, jingyang; zhou, yanchun] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [wang, jiemin] chinese acad sci, grad sch, beijing 100039, peoples r china. [wang, jingyang] chinese acad sci, inst met res, int ctr mat phys, shenyang 110016, peoples r china.;wang, jy (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;jywang@imr.ac.cn
关键词	Ab-initio Calculations Ti3sic2 Thin-films Electronic-structure Elastic Stiffness Al Deposition Cr2alc Simulation Adhesion Solids
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33131
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. M. Wang,J. Y. Wang,Y. C. Zhou. Stable M(2)AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation[J]. Journal of Physics-Condensed Matter,2008,20(22).
APA	J. M. Wang,J. Y. Wang,&Y. C. Zhou.(2008).Stable M(2)AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation.Journal of Physics-Condensed Matter,20(22).
MLA	J. M. Wang,et al."Stable M(2)AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation".Journal of Physics-Condensed Matter 20.22(2008).