Atomistic Insights into Hydration Reactivity of Clinker Crystals with Chemical Impurity

Abstract

In this work, multiple theoretical methods including Fukui functions, effective charges, localization index, and density of states are employed to clarify the influence of Zn impurity on hydration reactivity of clinker phases at atomic level. Zn ions are found to decrease the number of reactive sites and effective charges of tricalcium silicate and tricalcium aluminate dramatically, which could account for the significant retarding effect in these two phases. For tetracalcium aluminoferrite, Zn doping causes no influence on the number of reactive sites but an increase of effective charges and total localization index, which implies somewhat reactivity promotion. PDOS analysis suggests this particular effect of tetracalcium aluminoferrite is due to the strong localization capacity of Fe-3d states. Our calculated results is in good agreement with previous experimental observations.