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Bill David, ISIS Facility, Rutherford Appleton Laboratory, UK & Inorganic Chemistry Laboratory, University of Oxford, UK
Combined computational and neutron powder diffraction studies of disordered hydride structures
RAL: ISIS & Diamond
ISIS TSII Oxford Chemistry Oxford
95A
Real Crystallography of Real Materials under Real Conditions Real Crystallography of Real Materials under Real Conditions
superhard graphite pencil “lead” proteins in operando
C60 pharmaceuticals turbine blades nanomaterials
lithium batteries hydrogen stores fuel cells CO2 sequestration
“A structure refinement method is described which does not use integrated neutron powder intensities, single or overlapping, but employs directly the profile intensities obtained from step-scanning measurements of the powder diagram. Nuclear as well as magnetic structures can be refined, the latter only when their magnetic unit cell is equal to, or a multiple of, the nuclear cell. The least-squares refinement procedure allows, with a simple code, the introduction of linear or quadratic constraints between the parameters.”
LiBH4 (GEM) Sam Callear (ISIS) LiBH4 (computational) Philippe Aeberhard (Oxford / ISIS) Stephen Williams (ANU) Denis Evans (ANU) Keith Refson (SCD, STFC)