Full-profile Rietveld quantitative XRD analysis of Portland cement: Standard XRD profiles for the major phase tricalcium silicate (C3S: 3CaO.SiO2)

Abstract

The calculated XRD profiles of alite (impure Ca3SiO5, the major phase in Portland cement) derived from seven postulated crystal structures for alite were compared with a measured alite profile, extracted from the XRD pattern of a standard Portland cement. Only two of these profiles were found suitable for multiphase Rietveld phase quantification, namely those given by the monoclinic superlattice and triclinic models. These, however, gave very slow computing times because the large low-symmetry structures generated many X-ray reflections over the pattern. Also tested was an “observed” standard profile for alite, derived from experimental alite profiles, and generated using the (hkl) file feature of the SIROQUANT P.C. quantitative analysis system. This file was based on rhombohedral pseudosymmetry and contained very few (hkl) reflections, compared to the low-symmetry models (64 reflections instead of 951 for the monoclinic and 1691 for the triclinic models, respectively). The latter standard profile gave the best fit to the known phase concentrations and gave computing times which were shorter by factors of 2.5 and 4.9 than those for the monoclinic and triclinic standard profiles, respectively.