Density Functional Theory Study of the Crystal Structure and Infrared Spectrum of a Synthetized Ettringite Mineral

Abstract

One of the most important hydration phases of Portland cement is ettringite, a calcium sulfo-aluminate mineral (Ca6Al2(OH)12(SO4)3·26H2O) showing a great capacity of adsorbing radionuclides and other contaminant cationic and anionic species, or incorporating them into its crystal structure. In this work, the X-ray diffraction pattern and infrared spectra of a synthetized ettringite sample are recorded and simulated, employing theoretical methods based on Density Functional Theory. Despite the complexity of this phase, the calculated structure, X-ray diffraction pattern and infrared spectrum are in excellent agreement with their experimental counterparts. Since the calculated and experimental spectra are consistent, the main infrared bands are assigned using a normal coordinate analysis, some of them being completely reassigned with respect to other experimental works. The good agreement found provides strong support for the computational methods employed towards their use for studying the surface adsorption properties and the incorporation of contaminations in its structure. The density of reactive groups at the surfaces of ettringite is reported, and the surface adsorption of water molecules is studied. These surfaces appear to be highly hydrophilic, in agreement with the experimental finding that the ettringite structure may include more water molecules, at least up to 27, one more than in its standard formula.

Keywords

• cementitious materials
• density functional theory methods
• Ettringite
• crystal structure
• X-ray diffraction
• infrared spectra