Match! version 4.1 Build 309 has been released

October 23, 2024

The new Match! version 4.1 Build 309 that has just become available provides especially improvements for crystallite size estimation. Some other improvements as well as fixes for all currently known bugs have been implemented as well.

Here is the full list of improvements in the new version:

• Crystallite size estimation has been improved
  • There is a new button for crystallite size estimation in the toolbar at the top, which is a shortcut to the menu command "Quantify / Crystallite size estimation / Crystallite size estimation...".
  • An automatic crystallite size estimation calculation will be run when you press this button (or run the menu command), asking step-by-step for any missing information. Match! is able to start the calculation even from the very beginning, i.e. the import of diffraction data.
  • When opening the "Crystallite size estimation" window, the results of the automatic crystallite size estimation calculation are displayed in the "Phases list" at the top left. The peak list (for manual calculations) that was immediately displayed in former versions of Match! is now hidden up-front and can be displayed by pressing the corresponding new button.
  • For the automatic calculation of the crystallite sizes for the individual phases in the match list, Match! uses the best available peak width data in the following order:
    • Preferably, peak widths are calculated from the Caglioti parameters U, V, W of the individual phases that have been obtained using Rietveld refinement.
    • If they are not available, Match! tries to use peak widths obtained from profile fitting of correlated experimental peaks.
    • If these are not available as well, the program uses peak widths of the closest experimental peaks.
    The assumed 'reliability' of the peak width source is indicated by the color used for the display of the individual values in the phases list.
  • For manual calculations of the average crystallite sizes, you can now switch between using peak width (FWHM) values of experimental peaks and FWHM values stored in the individual match list entries (that may e.g. result from Rietveld refinement). You can make your selection simply by clicking on the corresponding column header in the peak list, either "FWHM exp. peak" or "FWHM phase".
  • If you mark lines in the peak list of the Crystallite size estimation window, the corresponding experimental peaks will also be marked in the main window (e.g. pattern graphics, peak list).
  • There is a new command "Add as instrumental broadening standard" in the match list's context menu (available by right mouse button click on a match list entry), using which you can add the FWHM values stored in the currently marked match list entry as a new standard for instrumental peak broading, e.g. for crystallite size estimation. You have to run a successful Rietveld refinement calculation of at least the Caglioti parameter 'U' in advance to be able to use this command, e.g. by running an automatic Rietveld refinement.
  • The sample's contribution to the observed peak width is now calculated as FWHM_sample² = FWHM_observed² - FWHM_instrumental², instead of the former FWHM_sample = FWHM_obs - FWHM_instrumental. The background is that peak broadening contributions from different sources combine in a quadratic manner, not linearly, because the broadening from different factors (such as crystallite size, strain, and instrumental effects) is typically considered to be independent and additive in terms of variance rather than in terms of simple widths.
  • In the peak list of the "Crystallite size estimation" window, the column "Use" (containing the checkboxes for the peaks to be used in manual calculation) has been moved to the left-hand side.
• Quantitative analysis has been improved: Pressing the 'pie chart' button in the toolbar now runs an automatic quantitative analysis, asking for any required information automatically. Match! uses the default quantitative analysis method (RIR or Rietveld) for this purpose.
• There is a new keyboard shortcut <Ctrl+Alt+Q> (Mac: <Cmd+Alt+Q>) for quantitative analysis (i.e. button 'Pie chart').
• The maximum number of peaks that are calculated from an imported CIF or in the User Database Manager has been increased to 10.000.
• Several bugs have been fixed:
  • A bug affecting indexing with Dicvol has been fixed, due to which the calculation did not seem to stop and no results were displayed.
  • Caused by a bug, the Match! window was not updated completely after loading a predefined selection of entries into the match list.
  • A few minor bugs have also been fixed.

Match! users should check their update permission time (e.g. in "Help / About Match!") and then download and install the new version from here.

Match! Demo Version and Information

If you are new to Match! and would like to learn more about it, please visit the Match! web page. where you can also download a full-featured (time-limited) demonstration version free-of-charge.