Materials Structure and Data Group
Our group combines expertise in all major methods of structure determination, including X-ray and neutron total (Bragg plus diffuse) scattering, various derivations of X-ray and neutron small-angle scattering, X-ray absorption fine structure spectroscopy, diffraction and imaging tools available in a modern transmission electron microscope, spatially-resolved electron energy loss and X-ray energy dispersive spectroscopies, and electron paramagnetic resonance spectroscopy. Experimental measurements are supplemented by first principles calculations of material structure and properties. A strong emphasis is placed on the development of data analysis and structure modeling tools that integrate inputs from multiple measurement techniques and theory to obtaining a comprehensive structural solution across the length scales ranging from sub-nanometer to several nanometers to macroscopic. Additionally, the group develops and maintains the widely used crystallographic and phase equilibria databases.
RMCProfile – local structure refinements using a Reverse Monte Carlo algorithm.
BBEST – neutron total-scattering data reduction using Bayesian statistics.
GSAS-USE – Bayesian-statistics treatment of unknown systematic errors (USE) in Rietveld refinements.