Correlating atomic scale experimental observations to develop three-dimensional structural models for grain boundaries in oxides

Determining the three-dimensional atomic structure of grain boundaries is a crucial first step toward understanding how these defects control the over all bulk properties of materials. In this report we discuss the correlation of experimental atomic resolution Z-contrast images and electron energy lo ss 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. The se techniques are demonstrated in the analysis of a 27 degrees MgO [001] ti lt grain boundary. Through this analysis, we were able to determine specifi c atomic locations of Ca dopants found present at this grain boundary.