CrystalDiffract is a tool developed to simulate x-ray and neutron powder diffraction patterns from CrystalMaker binary files - or directly from CrystalMaker via a menu command.
Detailed measurement, indexing and manipulation of diffraction patterns is possible in real time, with extensive control over diffraction parameters.
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.
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!
CrystalDiffract lets you control all aspects of a diffraction experiment. You can start by choosing x-rays or neutrons, then specify wavelengths, selecting monochromatic or dual-wavelength radiation.
You can pick a diffraction peak function, edit the instrumental peak broadening, sample strain and size effects (full version). You can also edit site occupancies - perhaps to investigate the effects of structural disorder on a diffraction pattern - and even exclude selected sites from the diffraction calculation.
You can drag-and-drop a large number of CrystalMaker files into a window's Structures List, and then quickly browse individual diffraction patterns by selecting entries from the list. This is invaluable when trying to identify an unknown phase.
Requirements:
Limitations:
· The demo version has the following features disabled:
· Save project and preferences
· Import experimental data
· Display multiple patterns in the same window. Simulate multi-phase mixtures
· Simulate time-of-flight and energy-dispersive diffraction
· Simulate particle size and strain effects
· Print at high resolution
· Read from older file formats
· Export diffraction data
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· In addition to that, it Displays a watermark on projects
What's New in This Release: [ read full changelog ]
· A problem which caused an invalid licence code error when running the Full Installer on existing installations has been fixed.
· Information regarding the Uninstaller is now correctly written to the Registry when a reboot is required following installation or updating.
· Fixed bug in installer which caused the check for All User installations to fail; app exit code now distinguishes between an app that was already licensed and one that has just been licensed.
· When installing on Windows XP systems with the File Associations option selected, the user will no longer have to deal with the Run As dialog and risk seeing spurious crash alerts.
· NOTE: When performing the Edit > File Associations command on Windows XP systems, the Run As dialog will be displayed by the operating system. You must un-tick (clear) the 'Protect my computer and data from unauthorized program activity' checkbox, or file associations will not be set and a spurious 'application crashed' alert will appear.
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