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Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface
S. Lu; H. L. Zhang; Q. M. Hu; M. P. J. Punkkinen; B. Johansson; L. Vitos
2014
Source PublicationJournal of Physics-Condensed Matter
ISSN0953-8984
Volume26Issue:35
AbstractThe work of separation and interfacial energy of the Ni(1 1 1)/Cr(1 1 0) interface are calculated via first-principles methods. Both coherent and semicoherent interfaces are considered. We find that magnetism has a significant effect on the interfacial energy, i.e. removing magnetism decreases the interfacial energy of the semicoherent interface by around 50% . Electronic, magnetic and atomic structures at the interface are discussed. An averaging scheme is used to estimate the work of separation and interfacial energy of semicoherent interfaces based on the results of coherent interfaces. The limitations of the scheme are discussed.
description.department[lu, song ; johansson, borje ; vitos, levente] royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. [zhang, hualei] xi an jiao tong univ, frontier inst sci & technol, ctr microstruct sci, xian 710054, peoples r china. [hu, qing-miao] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [punkkinen, marko p. j.] univ turku, dept phys & astron, fi-20014 turku, finland. [johansson, borje ; vitos, levente] uppsala univ, div mat theory, dept phys & astron, se-751210 uppsala, sweden. [vitos, levente] wigner res ctr phys, inst solid state phys & opt, h-1525 budapest, hungary. ; lu, s (reprint author), royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. ; songlu@kth.se
KeywordNi/cr Interface Interfacial Energy Work Of Separation Ab Initio Ni-cr Alloy Augmented-wave Method Fcc-bcc Boundaries Ab-initio Crystallography Simulation Morphology Metals Misfit Shape
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/73328
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
S. Lu,H. L. Zhang,Q. M. Hu,et al. Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface[J]. Journal of Physics-Condensed Matter,2014,26(35).
APA S. Lu,H. L. Zhang,Q. M. Hu,M. P. J. Punkkinen,B. Johansson,&L. Vitos.(2014).Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface.Journal of Physics-Condensed Matter,26(35).
MLA S. Lu,et al."Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface".Journal of Physics-Condensed Matter 26.35(2014).
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