CrystalDiffract 讀取從已保存的晶體檔，來類比 x
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.
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
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
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
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.
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
CrystalDiffract is available in two separate versions, for
Windows (XP/Vista/Windows 7/Windows 8), or for Mac OS X (including
Mac and Windows versions share the same binary file format, and
similar feature sets, making cross-platform working and