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CrystalDiffract 5.2.6

CrystalDiffract 5.2.6 | Mac Os X | 6.3 MB

CrystalDiffract - A program to simulate x-ray and neutron powder diffraction patterns from crystals. CrystalDiffract features real-time parameter control and lets you work with multiple diffraction patterns in the same window. You can display your observed data too, for easy measurement & analysis.

What is CrystalDiffract?

CrystalDiffract is designed to make the world of X-ray (or neutron) powder diffraction intuitive, interactive, and fun!

CrystalDiffract reads from saved crystal files, to simulate x-ray or neutron powder diffraction patterns on screen, with easy manipulation and measurement tools.

Real-time parameter controls let you experiment with diffraction and sample settings, with instant feedback. Combine these with instant mixture creation - and the ability to load observed data in the same window - and you have a powerful workbench application for researchers, teachers and students alike.

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).

Of course, traditional laboratory diffractometer techniques are also covered, and you present your resuls as a diffractometer -trace-, or a simulated diffraction film.

Simulating Mixtures

CrystalDiffract can simulate diffraction patterns 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 Toolbar's -Mix- button.

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-.

Analyse Experimental Data

CrystalDiffract lets you import multiple experimental (xy) datasets for comparison with simulated data: just drag-and-drop text files into your diffraction window.

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).

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).

Plot Control

CrystalDiffract offers extensive plot control. You can select a pattern and choose from a wide range of plot styles. You can specify a precise plot range, or search for specific peaks. Scaling controls are provided for x and y axes, with a Magnify tool and auto-scaling option. You can also adjust the front-to-back ordering of multiple diffraction patterns, and automatically stack- or collapse the display.

CrystalDiffract offers high-resolution printing, re-sampling simulated diffraction profiles to match your printer's resolution. As an alternative to printing, you can export diffraction traces as text files, in xy format, with your chosen x-axis resolution.

Saving/Exporting Data

CrystalDiffract lets you save your work as a self-contained -session- file, for quick and convenient access next time you use the program. You can also export data files containing structural data, listings of custom-sorted diffraction data, structure factors, or diffraction profiles (e.g., for plotting in a spreadsheet or graphing program).

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CrystalDiffract 5.2.6
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