Atomic structure of a polar ceramic/metal interface: {l_brace}222{r_brace}MgO/Cu

Conference · Sun Feb 01 04:00:00 EST 1998

OSTI ID:650149

Benedek, R; Shashkov, D A; Seidman, D N ^[1]; Muller, D A; Silcox, J ^[2]; Chisholm, M F ^[3]; Yang, L H ^[4]

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1. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
2. Cornell Univ., Ithaca, NY (United States). School of Engineering and Applied Physics
3. Oak Ridge National Lab., TN (United States). Solid State Div.
4. Lawrence Livermore National Lab., CA (United States). Condensed Matter Physics Div.

{l_brace}222{r_brace}MgO/Cu is one of the most extensively characterized ceramic/metal interfaces, in view of the atom probe field ion microscopy, Z-contrast Scanning Transmission Electron Microscopy (STEM), and spatially resolved Electron energy loss spectroscopy (EELS) measurements performed by the present authors, as well as the high resolution electron microscopy (HREM) of this system by others. Atomistic simulations with local density functional theory (LDFT) and Molecular Dynamics (MD) have been performed to gain additional insight into the structure of this interface. This presentation describes an interface interatomic potential for {l_brace}222{r_brace}MgO/Cu derived from LDFT total energy calculations, and its application to structural properties, including the terminating species, the absence of dislocation standoff, and the symmetry of the interfacial dislocation network.

• Research Organization: Oak Ridge National Lab., TN (United States)
• Sponsoring Organization: USDOE Office of Energy Research, Washington, DC (United States)
• DOE Contract Number: AC05-96OR22464
• OSTI ID: 650149
• Report Number(s): ORNL/CP--97020; CONF-971201--; ON: DE98003391; BR: KC0202040
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ATOMIC MODELS
COMPOSITE MATERIALS
COPPER
DISLOCATIONS
ELECTRONIC STRUCTURE
INTERFACES
MAGNESIUM OXIDES