Atomistic simulation of ceramic/metal interfaces: {222}MgO/Cu

R. Benedek*, D. N. Seidman, L. H. Yang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


Atomistic simulations were performed for the {222}MgO/Cu interface by local density functional theory (LDFT) methods, within the plane-wave-pseudopotential representation, and by (classical) molecular dynamics and statics. The electronic spectra obtained with LDFT calculations showed a localized interface state within the bulk MgO gap, approximately 1 eV above the MgO valence band edge. LDFT adhesive energy calculations, as a function of interface spacing and translations parallel to the interface, were employed to devise an interatomic potential suitable for large-scale atomistic simulation. The interface structure, which was obtained with molecular dynamics (and statics) calculations based on the resultant potential, exhibited a misfit dislocation network with trigonal symmetry, and no standoff dislocations.

Original languageEnglish (US)
Pages (from-to)333-338
Number of pages6
JournalMicroscopy and Microanalysis
Issue number4
StatePublished - 1997


  • Dislocation
  • Electronic structure
  • Interatomic potential
  • Interface
  • Molecular dynamics
  • Simulation

ASJC Scopus subject areas

  • Instrumentation


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