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The full-feature version of CrystalDiffract provides a wide range
of versatile and powerful tools, with superb ease-of-use and elegant
interface design.
Anyone with real diffraction data will find CrystalDiffract
invaluable for data analysis - not to mention the
mundane job of indexing diffraction peaks. 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!
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 Toolbar's "Mix" button.
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Mixture components can be colour-coded, with their
individual diffraction peaks superimposed on the
composite diffraction trace.
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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".,/p>
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.
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Using CrystalDiffract to compare observed
and calculated time-of-flight neutron
diffraction patterns, for the mineral
leucite.
Saved Diffraction Experiments.
A diffraction experiment can be saved in a self-contained
"session" file, so you don't have to keep track of original
data files.
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.
CrystalDiffract offers 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.


Multiple diffraction patterns can be arranged in the same
window, with individually-specified plot styles.
Export Data.
You can export a wide range of data types, including:
- Detailed summary of crystallographic data and
diffraction data (includes hkl values, d-spacing, x-value,
intensity, relative intensity, multiplicity, etc.)
- Custom-sorted diffraction data (browse your data onscreen,
apply your chosen sort criterion, then save the dataset
to file)
- Structure factors (real and imaginary parts)
- Diffraction profile (tab-delimited x, y listing) can easily
be loaded by other graphing/spreadsheet programs.
User-defined x-interval lets you specify high-resolution
output. Multiply-selected profiles can also be exported (x,
y1, y2, y3...).
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Unlocking Full Features
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CrystalDiffract is available online, for just $205
(single-user/education price). Follow these steps to
obtain your licence code:
- Download
CrystalDiffract
- Purchase a new
CrystalDiffract licence, or upgrade from an
older version
- Launch CrystalDiffract and
enter your licence code to unlock the full
features.
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