Further studies of iron adhesion: (1 1 1) surfaces

  • Spencer M
  • Hung A
  • Snook I
 et al. 
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Adhesion between ideal bulk-terminated bcc Fe(1 1 1) match and mismatch interfaces was simulated using density functional theory (DFT) within the plane-wave pseudopotential representation. Interfaces were modelled using the supercell approach where the interfacial separation was varied by changing the size of the vacuum spacer between image cells in the z-direction. The adhesive energy values were calculated for discrete interfacial separations and the data was fitted to the universal binding energy relation (UBER) [Rose et al., Phys. Rev. B 28 (1983) 1835]. The parameters obtained from these fits allowed the work of separation (Wsep) to be determined and a comparison to be made of the adhesion properties of the match and mismatch interfaces. The results were also compared to those obtained previously for the (1 0 0) and (1 1 0) surfaces.

Author-supplied keywords

  • 2
  • adhesion
  • cesses
  • density functional calculations
  • for example it
  • in many industrial pro-
  • is very important to
  • low index single crystal
  • metal
  • metal interfaces
  • produced
  • surface energy
  • surfaces
  • terials or products being
  • the quality of ma-
  • the role of adhesion

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  • M Spencer

  • Andrew Hung

  • Ian K Snook

  • Irene Yarovsky

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