CrystalDiffract 5.1.9

CrystalDiffract 5.1.9 helps you to make powder diffraction intuitive, interactive and perhaps even fun... CrystalDiffract can simulate and visualize diffraction patterns from any CrystalMaker binary file. You can manipulate patterns in real time, with extensive control over all aspects of the diffraction experiment - plus the ability to edit site occupancies and lattice parameters. CrystalDiffract lets you display multiple diffraction patterns (simulated and real) in the same window. You can also simulate multi-phase mixtures (with variable phase proportions), plus energy-dispersive and time-of-flight diffraction.

CrystalDiffract works with CrystalMaker, reading from saved crystal files to simulate and display powder diffraction patterns on screen. You can drag-and-drop a crystal file into CrystalDiffract, or use CrystalMaker's Transform > Diffraction Pattern > Powder  command to obtain a diffraction pattern for any displayed crystal structure.

Diffraction patterns can be displayed as traditional greyscale "films", or as diffractometer traces (graphs of intensity versus two-theta, d-spacing, 1/d, time-of-flight or energy). Tools allow you to measure peak positions, intensities, and their Miller indices. You can precisely scroll the diffraction pattern, or select a plot range and zoom. Other tool buttons provide scaling functions, as well as x and y-axis offsets.

Major Features:

1. 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).
2. 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).
3. 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.
4. 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.
5. 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
6. 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...).
7. 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.

Requirements:

• Windows (XP/Vista);
• Mac OS X (Leopard/Tiger).