You can also edit site occupancies - perhaps to investigate the effects of structural disorder on a diffraction pattern - and even exclude selected sites from the diffraction calculation. You can pick a diffraction peak function, edit the instrumental peak broadening, sample strain and size effects (full version). You can start by choosing x-rays or neutrons, then specify wavelengths, selecting monochromatic or dual-wavelength radiation. The ability to simulate mixtures makes it easy to test multi-phase assemblages - and you can even estimate phase proportions by adjusting the volume fractions for your individual components in real time!ĬrystalDiffract lets you control all aspects of a diffraction experiment. Other tool buttons provide scaling functions, as well as x and y-axis offsets.Īnyone with real diffraction data will find CrystalDiffract invaluable for data analysis - not to mention the mundane job of indexing diffraction peaks. You can precisely scroll the diffraction pattern, or select a plot range and zoom.
Tools allow you to measure peak positions, intensities, and their Miller indices.
You can drag-and-drop a crystal file into CrystalDiffract, or use CrystalMaker's Transform > Diffraction Pattern > Powder command to obtain a diffraction pattern for any displayed crystal structure.ĭiffraction patterns can be displayed as traditional greyscale 'films', or as diffractometer traces (graphs of intensity versus two-theta, d-spacing, 1/d, time-of-flight or energy). CrystalDiffract is an application to simulate x-ray and neutron powder diffraction patterns from CrystalMaker binary files - or directly from CrystalMaker via a menu command.ĭetailed measurement, indexing and manipulation of diffraction patterns is possible in real time, with extensive control over diffraction parameters.ĬrystalDiffract works with CrystalMaker, reading from saved crystal files to simulate and display powder diffraction patterns on screen.
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