Principal component analysis of X-ray diffraction patterns to yield morphological classification of brucite particles

Abstract

Principal component analysis was applied to XRD data from a series of Mg(OH)2 samples prepared under different hydrothermal conditions from bischofite (MgCl2·6H2O) and carnallite (KCl.MgCl 2·6H2O), owing to differences in full width at half-maximum (fwhm) as well as in the intensify ratio I001/I 101 of the respective diffraction peaks. According to the PCA results, the four principal components are able to explain 93% of the total variance and the samples can be classified into four main groups. For instance, the principal component PCl can be interpreted as the crystallite size along the 101 direction since it is related to the fwhm of this peak. On the other hand, PC3 is related to orientation effects along 001 and 101 directions as it is dominated by the relative intensities of the two peaks. Finally, a comparison of the scanning electron microscopy images of the samples classified in each group revealed that in most of the cases a distinct morphology predominates within each group, which can be explained on the basis of the brucite growth mechanism. © 2007 American Chemical Society.