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. © 2002 Elsevier Science B.V. All rights reserved.
CITATION STYLE
Spencer, M. J. S., Hung, A., Snook, I. K., & Yarovsky, I. (2002). Further studies of iron adhesion: (1 1 1) surfaces. Surface Science, 515(1). https://doi.org/10.1016/S0039-6028(02)01975-1
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