First-principles study of fcc-Ag/bcc-Fe interfaces
S. Lu; Q. M. Hu; M. P. J. Punkkinen; B. Johansson; L. Vitos
Source PublicationPhysical Review B
AbstractAb 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.
description.department[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. ;
KeywordPeierls-nabarro Model Augmented-wave Method Ab-initio Cr Alloy Misfit Dislocation Silver Surfaces Bcc Boundaries Energies Overlayers Simulation
Document Type期刊论文
Recommended Citation
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).
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