title: Correlating Atomic Scale Experimental Observations to Develop Three-Dimensional Structural Models for Grain Boundaries in Oxides.
abstract: : Determining the three-dimensional atomic structure of grain boundaries is a crucial first step toward understanding how these defects control the overall bulk properties of materials. In this report we discuss the correlation of experimental atomic resolution Z-contrast images and electron energy loss spectrometry (EELS) to achieve this goal. Initial structural analysis is afforded through empirical bond-valence potentials. This structure is then refined using multiple scattering analysis of the energy loss spectra. These techniques are demonstrated in the analysis of a 27 degrees MgO [001] tilt grain boundary. Through this analysis, we were able to determine specific atomic locations of Ca dopants found present at this grain boundary.
authors.affiliation: Department of Physics (M/C 273), University of Illinois at Chicago, 845 W. Taylor Street, Chicago, IL 60607-7059
authors.initials: JP
authors.lastname: Buban
authors.initials: HO
authors.lastname: Moltaji
authors.initials: G
authors.lastname: Duscher
authors.initials: ND
authors.lastname: Browning