Validating grain size analysis from X-ray line broadening: A virtual experiment

We inspect the accuracy of a standard analysis, here a Williamson–Hall variant, for determining the grain size and microstrain of nanocrystalline samples by analysis of X-ray diffraction data. The diffractograms were computer-generated, based on large samples of nanocrystalline Pd obtained by molecular dynamics simulation. The algorithm supplies accurate grain size values. Remarkably, although the grain interiors are free of lattice defects, the microstrain is significant and matches closely that of experiments on samples of similar grain size.