Atomistic simulation of ceramic/metal interfaces: (222)MgO/Cu

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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 ... continued below

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17 p.

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Benedek, R.; Seidman, D.N. & Yang, L.H. February 1, 1997.

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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.

Physical Description

17 p.

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OSTI as DE97052577

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  • Atomic structure and chemistry on boundaries/interfaces, Tempe, AZ (United States), 8-11 Jan 1997

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  • Other: DE97052577
  • Report No.: UCRL-JC--126623
  • Report No.: CONF-970175--1
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 491765
  • Archival Resource Key: ark:/67531/metadc674684

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  • February 1, 1997

Added to The UNT Digital Library

  • July 25, 2015, 2:21 a.m.

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  • Feb. 16, 2016, 2:30 p.m.

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Benedek, R.; Seidman, D.N. & Yang, L.H. Atomistic simulation of ceramic/metal interfaces: (222)MgO/Cu, article, February 1, 1997; California. (digital.library.unt.edu/ark:/67531/metadc674684/: accessed October 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.