First-principles study of fcc-Ag/bcc-Fe interfaces

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	First-principles study of fcc-Ag/bcc-Fe interfaces
	S. Lu; Q. M. Hu; M. P. J. Punkkinen; B. Johansson; L. Vitos
	2013
发表期刊	Physical Review B
ISSN	1098-0121
卷号	87 期号:22
摘要	Ab initio calculations are employed to determine the lower and upper bounds of the interfacial energy and work of separation of a fcc-Ag/bcc-Fe interface. The strain-free interfacial energy of the coherent interface is taken as the lower bound and the interfacial energy of the commensurate incoherent interface as the upper bound of the interfacial energy of a realistic semicoherent interface. The latter is estimated by applying an averaging scheme based on the interfacial energies obtained for the coherent interfaces. Similar calculations are performed for determining the bounds of the work of separation. We justify the use of the averaging scheme by carrying out large supercell calculations for a semicoherent interface. For a Fe(110)/Ag(111) semicoherent interface, we show that taking either Fe or Ag as the underlying lattice, our averaging scheme can yield a reasonable estimation of the work of separation of the semicoherent interface. However, when taking Ag as the underlying lattice, the averaged interfacial energy of the semicoherent interface is significantly underestimated due to the magnetism. The structure and magnetism at the coherent and semicoherent interfaces are discussed.
部门归属	[lu, song ; johansson, borje ; vitos, levente] royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. [hu, qing-miao] chinese acad sci, inst met res, shenyang natl lab mat sci, 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. ; lusommmg@hotmail.com
关键词	Peierls-nabarro Model Augmented-wave Method Ab-initio Cr Alloy Misfit Dislocation Silver Surfaces Bcc Boundaries Energies Overlayers Simulation
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71389
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Lu,Q. M. Hu,M. P. J. Punkkinen,et al. First-principles study of fcc-Ag/bcc-Fe interfaces[J]. Physical Review B,2013,87(22).
APA	S. Lu,Q. M. Hu,M. P. J. Punkkinen,B. Johansson,&L. Vitos.(2013).First-principles study of fcc-Ag/bcc-Fe interfaces.Physical Review B,87(22).
MLA	S. Lu,et al."First-principles study of fcc-Ag/bcc-Fe interfaces".Physical Review B 87.22(2013).