CrystalDiffract X 5.1.4

Welcome to CrystalDiffract: an elegant, easy-to-user program for understanding and visualizing x-ray and neutron powder diffraction patterns from crystals.
CrystalDiffract reads from CrystalMaker files, and simulates powder diffraction patterns - fast. The patterns can be displayed as films or graphs, manipulated, measured, indexed and printed (Pro version). Detailed listings of intensities, structure factors and other data can be generated as text files.
Main features:
The New Diffraction
- CrystalDiffract goes beyond traditional laboratory x-ray diffraction, with the ability to simulate diffraction from the latest synchrotron x-ray sources (white-radiation energy-dispersive diffraction) as well as ultra-high resolution neutron spallation sources (time-of-flight diffraction).
Analysing Experimental Data
- CrystalDiffract lets you import multiple experimental (xy) datasets for comparison with simulated data. You can check your experimental data for impurity phases or other anomalies - or even attempt to identify an unknown phase using a match of observed and calculated data (the Structures list allows you to quickly scan through a list of ideal phases, relative to the observed data).
Comparing diffraction patterns for a mineral sample (centre) with simulated patterns for different phases (top and bottom).
- When the observed data have been characterized, baseline and zero-error corrections can be applied interactively, and a residual graph/film displayed on screen (together with a sum-of-squares difference calculation).
Simulating Mixtures
- CrystalDiffract can simulate diffraction patterns from from multi-phase mixtures. You can add new phases to a mixture simply by dragging and dropping files into a diffraction window and then clicking the Toolbars "Mix" button.
- Mixture components can be colour-coded, with their individual diffraction peaks superimposed on the composite diffraction trace.
- You can have virtually unlimited numbers of components, adjust individual phase proportions in real time, and turn phases "on" or "off" using checkboxes in the Structures List. You can toggle between display of separate diffraction patterns (perhaps stacked, for greater clarify), and combined in "mixture mode".
- Diffraction From Imperfect Samples
- You can simulate (isotropic) particle size and strain-broadening effects, and apply different settings to different diffraction patterns in the same window: invaluable for materials science and engineering, as well as clay mineralogy and ceramics applications.
Saved Diffraction Experiments
- An entire diffraction experiment can be saved in a single, self-contained "session" file. Unlike earlier versions of CrystalDiffract, the new version 5 session files are completely self-contained, so you dont have to keep track of original data files.
- CrystalDiffract 5 also gives you much greater control over the programs default behaviour. A new Preferences command displays a tabbed Preferences window, letting you browse, edit or reset the programs settings.
Enhanced Display
- With the full version of CrystalDiffract you can display your diffraction patterns as a function of d-spacing or 1/d, and these can be printed at high resolution - either directly to the printer, or as an Adobe PDF file on disc.
- CrystalDiffract 5 provides individual plot settings for selected diffraction patterns plotted in the same window. You can select a pattern and choose from a wide range of plot styles. You can also adjust the front-to-back ordering of multiple diffraction patterns, and automatically stack- or collapse the display.
Export Data
- You can export text files containing structure factors for all reflections (useful for single-crystal work), as well as high-resolution diffraction profiles, with a user-defined channel size (which can be plotted in spreadsheet or charting programs).
Version restrictions:
- Some features are disabled.
- Nag screens.
Enhancements:
- New Online Help System. The online help system has been completely revised and now features better organisation and expanded coverage.
- New Minimum System Requirements. To keep pace with changing system libraries, and to ensure the best-possible balance of performance and compatibility, CrystalDiffract now requires Mac OS X 10.3.9 or later.
- Improved Demo Startup. The demo version now displays only one startup dialog, instead of a sequence of two dialogs. The dialog now includes a help link and a direct link to our online sales page.
- Updated Users Guide. The PDF users guide has been updated for this release, and now includes our new company contact details.
- Miscellaneous Changes. Changing the x-axis type is now more reliable when working with "extreme" range settings (e.g., xmin = 0, or xmin ? xmax).