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Atomistic Simulation of Ceramic/Metal Interfaces: {222}MgO/Cu

Published online by Cambridge University Press:  31 January 2003

R. Benedek ,
D.N. Seidman  and
L.H. Yang
R. Benedek
Affiliation:
Materials Science and Engineering Department and Materials Research Center, Northwestern University, Evanston, IL 60208-3108
D.N. Seidman
Affiliation:
Materials Science and Engineering Department and Materials Research Center, Northwestern University, Evanston, IL 60208-3108
L.H. Yang
Affiliation:
Condensed Matter Physics Division, Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
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Abstract

Abstract: 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.

Type
Research Article
Information
Microscopy and Microanalysis , Volume 3 , Issue 4 , July 1997 , pp. 333 - 338
Copyright
2001 Cambridge University Press

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