Version CrystalDiffract 7 -Real-Time Parameter Controls Software

CrystalDiffract 7 includes a new Refine inspector which allows for smart "Rietveld" refinement of an observed diffraction pattern with reference to a starting structure. Diffraction patterns from mixtures of phases can also be refined, with the weight fraction of each component calculated.

Not content with existing refinement software, we developed our own Rietveld refinement engine, from scratch. This is highly optimized for maximum performance—and takes full advantage of modern, multi-core processors. Refinement itself is quick and easy and is controlled through the Refine Inspector’s Control tab. During the course of the refinement, the Chi-Squared error is shown in a floating Trajectory window. Results are presented (with errors) in the Results tab, with correlations between parameters shown graphically in a coloured Correlation Matrix window.

CrystalDiffract 7 lets you identify unknown patterns, using a new Phase ID command. This identifies the positions and relative intensities of the strongest diffraction peaks in your source pattern, compares them with an internal database, and shows the closest matches.

CrystalDiffract 7 includes an archive of nearly 500,000 diffraction patterns for use with phase identification. The source structures - derived from the Crystallography Online Database (“COD”). As an alternative to using the built-in diffraction archive, you have the option of building your own archive, using existing files and folders.

CrystalDiffract provides powerful x-ray and neutron powder diffraction simulation capabilities. Choose one of four preset simulation types: constant-wavelength X-rays, neutrons; energy-dispersive X-rays; or time-of-flight neutrons. Multi-processing allows for fast profile simulation, and real-time adjustment of diffraction and sample parameters: placing you firmly in control of your diffraction experiment.

CrystalDiffract lets you simulate multi-phase mixtures simply by dragging-and-dropping patterns into a mixture group. You can adjust mixture compositions in real time, using the mixture slider and text controls in the Parameters List. Additional controls let you lock the mixture total or reset components to zero, for easy manual editing of phase proportions.

An integrated Search field lets you quickly find simulated reflexions: in the plotted pattern, or in the Reflexions List. You can browse and sort reflexions in the list; double-click any reflexion to instantly locate it in the plot. Peak Tips help you identify reflexions as you move the mouse. Tips are expandable, to show full information on each peak, including its d-spacing, relative intensity and width.