Abstract

Ordinary Portland Cement (OPC) is a mixture consisting of various phases. Because of mineralogical complexity, the relationship between chemical reactivity of the mixture and each individual phase is still unanswered question. In this study, computational method based on Density Functional Theory (DFT) was applied to investigate the chemical reactivity of different polymorphs of dicalcium silicate crystals. At first, computationally generated dicalcium silicate crystals were geometrically optimized to achieve targeted convergence criteria for computing the total internal energy, lattice parameters, and atomic arrangement at 0K. The simulations performed explain well the thermodynamic stability as well as the synthesis temperatures of the different polymorphs of dicalcium silicate.