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.
Need single-crystal diffraction? Try
our SingleCrystal program
for single-crystal x-ray, neutron or TEM diffraction.
Simulating a phase transition from tetragonal (blue graph) to orthorhombic
(red). Unit cell parameters can be edited on-the-fly to see how peak splittings
change.
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).
Cross Platform
CrystalDiffract is available in two separate versions, for Windows
(XP/Vista/Windows 7), or for Mac OS X (Snow Leopard/Leopard/Tiger).
Mac and Windows versions share the same binary file format, and similar feature
sets, making cross-platform working and collaboration easy!
Each version is designed, from the ground up, for its respective operating
system, offering genuine operating system support and maximum performance - with
no compromises.