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

  • 1

    Readers

    Mendeley users who have this article in their library.
  • N/A

    Citations

    Citations of this article.

Abstract

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.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

There are no authors.

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free