IMR OpenIR
Stable M2AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation
Wang, Jiemin1,2; Wang, Jingyang1,3; Zhou, Yanchun1
Corresponding AuthorWang, Jingyang(jywang@imr.ac.cn)
2008-06-04
Source PublicationJOURNAL OF PHYSICS-CONDENSED MATTER
ISSN0953-8984
Volume20Issue:22Pages:11
AbstractWe investigated the stable (0001) surfaces of M2AlC (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.
DOI10.1088/0953-8984/20/22/225006
Indexed BySCI
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000256145700034
PublisherIOP PUBLISHING LTD
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/95284
Collection中国科学院金属研究所
Corresponding AuthorWang, Jingyang
Affiliation1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
3.Chinese Acad Sci, Inst Met Res, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Wang, Jiemin,Wang, Jingyang,Zhou, Yanchun. Stable M2AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2008,20(22):11.
APA Wang, Jiemin,Wang, Jingyang,&Zhou, Yanchun.(2008).Stable M2AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation.JOURNAL OF PHYSICS-CONDENSED MATTER,20(22),11.
MLA Wang, Jiemin,et al."Stable M2AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation".JOURNAL OF PHYSICS-CONDENSED MATTER 20.22(2008):11.
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