Holden Planning

Holden Reflectometry Quantitative Estimate scattering cross-section Selected deuterate Quantitative Estimate Scattering length density – are there programs already available; what and where they are. Problem – no direct inversion scheme Building a data base of previous experiments to provide guidance for future experiments? Contrast –How to determine what contrast, how many different contrast? –But reflectivity measurements are fast Sensitivity analysis Off-specular reflectivity measurements – what planning is needed –Estimation roughness? Tools to determine experimental configurations

Holden SANS Tools to estimate sample size Tools to estimate scattering contrast, count rate Should users be required to go through this exercise? Tools for planning magnetic SANS

Holden Inelastic scattering Safety – estimate of activation level of used sample How big a sample has to be How much % of beam will be seen –Estimate of counts Models – Shell, Bonn-von Karmen etc This should have an impact on approval of the proposal Optimizing measurement strategies, maximizing output within given beam time New materials – have to try anyway Database for a class of crystals that has been done before Many simulated protein crystals are already available Hard-ware, optical bench –To align crystals –Could be HFIR?? Tools for utilizing Laue pattern

Holden Diffraction Volume Structure, peak positions Estimate count rate Test materials before putting them on Use and planning of ancillary equipment –Usually on-the-fly decision –Real time analysis (Rietveld?) Liquids & amorphous –All bits and pieces are already in place, it is matter of incorporating Tools to estimate counting time based on a required precision Full scale Monte Carlo simulation (with known structure) –Including ancillary equipment –Calculate PDF or S(q) for L&A materials –Good simulation of sample kernels

Holden Engineering Diffraction – Solid Mechanics ENGIN-x planning software Estimate count rate Software to minimize INSRUMENT-set up time Simulate experiments –Full scale –Incorporating materials simulation results (FEM, MD, Phase-field modeling) Transmission (through-thickness) strain measurements as a quick first-cut Measurement strategy –Orientation for texture –Tools for adaptive grid Consideration of microstructure –Second phase (fraction) –Influence of texture

Holden Single Crystal Really need single crystal –What fraction is really crystal Crystal size Tools must be benchmarked Consideration of diffuse scattering –Full scale Monte Carlo –Is it possible at all? Incorporating existing software for orientation