Atomistic simulation of ceramic/metal interfaces: (222)MgO/Cu
Conference
·
OSTI ID:491765
- Northwestern Univ., Evanston, IL (United States)
- Lawrence Livermore National Lab., CA (United States)
Atomistic simulations are performed for the (222)MgO/Cu interface by local density functional theory (LDFT) methods, within the planewave-pseudopotential representation, and by molecular dynamics and statics. The electronic spectra obtained with LDFT calculations show a localized interface state within the bulk MgO gap, at 0.5 eV below the Fermi energy. Adhesive energy calculations, as a function of interface spacing and translations parallel to the interface, are employed to devise an interatomic potential suitable for large-scale atomistic simulation. The interface structure, obtained with molecular dynamics (and statics) calculations based on the resultant potential, exhibits a misfit dislocation network with trigonal symmetry, and no standoff dislocations.
- Research Organization:
- Lawrence Livermore National Lab., CA (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 491765
- Report Number(s):
- UCRL-JC--126623; CONF-970175--1; ON: DE97052577
- Country of Publication:
- United States
- Language:
- English
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