Structural stability of belite sulfoaluminate clinkering polymorphs

Belite is a major phase of cement clinker that has attracted great attention due to its applicability in the production environmental friendly cement. In this work, we investigate and compare properties γ- β- polymorphic forms belite. γ-belite ground state phase. Whereas, β-belite found be metastable belite it most present ordinary non-reactive with water belite; while clearly reacts water. First-principles methods based on Density Functional Theory within pseudopotential formalism have been used here study structural, mechanical electronic both phases. The influence crystallographic structure reactive sites distribution under nucleophilic electrophilic attacks highlighted. addition, noticeable difference localisation two phases pointed out. Our results are agreement observed high-water reactivity compared γ-belite. However, our calculations show very slight effect polymorphism properties. particular, elastic behaviour shows important similarities regarding parameters obtained for Nevertheless, predict slightly more rigid resistant loading β-belite.