Upon completion of a stress measurement, the analysis can be performed automatically according to specified user defaults, saved electronically and optionally printed
In the two years since Panalytical adopted the XRDML data platform for its X'Pert X-ray diffraction software, the range of software packages based on the platform has grown continually.
X'Pert Stress is the latest to adopt the platform, bringing the total number of XRDML-based packages currently to ten.
In line with its policy of continuous improvement, Panalytical has also announced enhancements to its X'Pert HighScore (Plus) and Epitaxy and Smoothfit packages, further strengthening its armory of XRD analytical software.
In addition to now supporting XRDML, X'Pert Stress 1.1 boasts several important improvements over its previous version.
Version 1.1 supports automatic analysis with Panalytical's X'Pert Automatic Processing Program via the command line interface.
Upon completion of a stress measurement, the analysis can be performed automatically according to specified user defaults, saved electronically and optionally printed.
In the new version, it is also possible to set the fit window to fit a peak other than the highest peak to be able to determine correct peak positions in scans with multiple peaks.
The range of monochromator polarisation factors has also been extended to allow for monochromators designed to operate with Panalytical's X'Celerator detector.
X'Pert HighScore Plus 2.0 is Panalytical's software for full powder pattern analysis.
It extends the functionality of the well-known X'Pert HighScore package with crystallographic analysis and a completely revised Rietveld implementation that now includes a Le Bail fit, generation of HKL files and crystallite size-lattice strain analysis for the three most common profile functions.
For comprehensive crystallographic analyses, the package offers three classical indexing routines plus the McMaille random grid search indexing routine.
The most outstanding feature of the new package, however, is its ability to start a Rietveld refinement directly after phase identification by linking reference patterns to crystal structure data.
A space group search using either refined peak positions or the full profile, a symmetry explorer and automatic standardisation of all settings complete the package.
X'Pert HighScore 2.0 offers substantially the same features as the previous versions but the remodeled graphical user interface makes complex phase identification easier than ever while retaining the feel and intuitive features of the original.
Enhancements include calculation of percentage crystallinity and the possibility to simulate (reference) patterns according to their crystallographic properties.
The latest version of X'Pert Epitaxy and Smoothfit 4.1 allows users to customize the deviation for cubic materials from Vegard's law.
The materials database has also been enhanced to contain deviation formulas for the materials SiGe and SiGeC. And for fitting a material with three elements on one site, a new option has been added to allow the fraction of one of the three elements to be kept constant during fitting.
What's more, the command line interface has been extended to allow fitting to be done automatically.
It is also possible to add strain to binary alloys to simulate the effects of doping.
With the addition of X'Pert Stress 1.1, the complete list of XRDML-based X'Pert software from Panalytical now includes X'Pert Data Collector, X'Pert Quantify, X'Pert Reflectivity, X'Pert HighScore and X'Pert HighScore Plus, X'Pert Epitaxy and Smoothfit, X'Pert Stress as well as X'Pert Automatic Processing Program and the X'Pert Explorer Add-ons for enhanced file handling and management, viewing and conversion.
The company is fully committed to XRDML as the platform for all its future XRD software and plans to add X'Pert Texture to this list later this year.
