PDXL is a one-stop full-function powder diffraction analysis software suite. The modular design, advanced engine and user-friendly GUI have been satisfying both experienced and novice users since PDXL was released in 2007.
PDXL provides various analysis tools such as automatic phase identification, quantitative analysis, crystallite-size analysis, lattice constants refinement, Rietveld analysis, ab initio structure determination, etc.
Fundamental parameter method
The peak shape in a powder diffraction pattern would appear to be a delta function if measured under ideal conditions. In reality, the peak shape changes depending on a number of measurement conditions: wavelength distribution of the source, optical systems, slit conditions, crystallite size and strain, and so on. The peak shapes obtained from measurements made under real-world conditions are described using an empirical function such as a split pseudo-Voigt function, or a split Pearson VII function which has a good agreement with the obtained peak shapes. The fundamental parameter method (FP method) is a method to calculate peak shape by convolution of the shapes caused by all the instrumental and sample conditions.
Phase identification using COD
The Crystallography Open Database (COD) is a free, public-domain database of the crystal structures published in International Union of Crystallography, Mineralogical Society of America and so on. PDXL can incorporate both ICDD/PDF-2 and COD to perform automatic phase identification, adding the COD library of over 150,000 crystal structures to PDXL 2’s already substantial capabilities.
Wizard for ab initio crystal structure analysis
Recently, there have been many published examples of ab initio crystal structure analysis performed on powder diffraction data. This development is attributed primarily to significant improvements in PC processing speed and in the efficiency of the algorithms used for structure determination.
PDXL has so far provided all of the functions required for ab initio crystal structure analysis, such as indexing, structure determination and structure refinement by the Rietveld method. Now the “Structure Analysis Wizard” is available in PDXL to provide support and guidance for users undertaking the complicated procedure of structure analysis, particularly of organic compounds. This wizard system will make it possible for even the beginner to achieve analytical success
The PDXL clustering feature can group multiple scan data based on the similarity of powder diffraction patterns and peak positions, and displays the grouped data in an easy-to-read tree. This is particularly effective when it comes to classifying and screening the data from a large number of scans.