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

Conference · Mon Dec 01 04:00:00 EST 1997

OSTI ID:589893

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

---

1. Northwestern Univ., Evanston, IL (United States)
2. Cornell Univ., Ithaca, NY (United States)
3. Oak Ridge National Lab., TN (United States)

{l_brace}222{r_brace}MgO/Cu is one of the most extensively characterized ceramic/metal interfaces, with atom-probe field-ion-microscopy, Z-contrast scanning-transmission-electron-microscopy (STEM), and spatially-resolved electron-energy-loss-spectroscopy (EELS) measurements recently performed by the present authors, as well as 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: Lawrence Livermore National Lab., CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 589893
• Report Number(s): UCRL-JC--129292; CONF-971201--; ON: DE98052211; BR: DP0101031
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CERAMICS
COPPER COMPOUNDS
INTERFACES
MAGNESIUM OXIDES
METALS
MICROSCOPY
MOLECULAR STRUCTURE