X-ray powder diffraction (XPD) analysis has been widely used in the field of materials science, such as materials development or quality control for over fifty years. However, many scientists and engineers may not be aware of exactly how much information XPD can provide on a sample. Using previous generations of software, high degrees of background knowledge and practical experience have been required to successfully obtain useful analysis results.
In the last five years, both diffractometer and dataanalysis software have made significantly advances. New developments of high-speed position sensitive detectors make possible a rapid collection of high-resolution and high-intensity diffraction data. Improvements in PC processing speed make easy the use of an entire experimental pattern, known as “whole-pattern analysis”, for a rapid and precise structure analysis of a material. The whole-pattern analysis method is becoming more popular than the conventional analysis methods, which use only certain diffraction peaks to obtain information on specific topics of materials science.
Ab-initio crystal-structure analysis of unknown samples is also gaining popularity in XPD analysis. Many users used to consider this type of XRD analysis difficult because 3-dimensional diffraction data is “flattened” into one- or two-dimensions. There is a misconception that whole-pattern analysis, such as the Rietveld analysis or ab-initio crystal structure analysis, is difficult to perform and requires advanced know-how and technical understanding. With this in mind, Rigaku Corporation has developed PDXL, a new application software package created to enable the user who is not familiar with whole pattern analysis to easily perform Rietveld or ab-initio crystal-structure analysis with just a few clicks.
Many kinds of information can be obtained from XPD data. PDXL allows the user to perform many types of analysis using a single platform, making it possible to obtain a diverse array of analysis results from one single XPD pattern. The following sections describe how to use PDXL, and several new features in PDXL are also introduced.