Thermodynamic simulation in evaluating the role of minor oxides and mineralizers in Portland cement clinker phase formation

Abstract

The present investigation reveals the importance of the minor oxides and mineralizers on the formation of the critically important cement phases (i.e., C3S, C2S, C3A and C4AF) which demonstrate their fundamental role in the development of critical properties of cement. Thermodynamic investigation using CALculation of PHAse Diagram (CALPHAD) method was carried out to understand the effect of important minor oxides (i.e. SO3, Na2O, K2O, TiO2, MgO) and important mineralizers (i.e., CaF2, AlF3, MgSiF6, Na2SiF6, CaCl2, ZnO, CaSO4) on Portland cement during clinkerization. The result obtained via CALPHAD method was found to be in agreement with the data derived from XRD-Rietveld analysis. Phase evolution diagram has been simulated to study the complex thermochemical reactions and phase formation occurring during cement clinkerization. In addition to this, effect of individual minor oxides and mineralizers on phase evolution and clinkerization temperature was studied extensively to understand their effect on major phase formation.