Fundamental Discrepancy of Chemical Reactivity of Tricalcium Oxy Silicate (alite), Dicalcium Silicate (Belite), and Their Polymorphs: A Density Functional Theory Study

Abstract Tricalcium oxy silicate (C 3 S) and dicalcium 2 are the major constituents of cement. In this study, reactivity polymorphs calcium silicates is quantitatively investigated using Density Functional Theory. The result combining DFT calculation Bader charge analysis elucidates that main difference in between C S presence ions which has smaller partial compared to other oxygen crystals. For S, among different decisively affected by ions. contrast, total internal energy determines quantitative chemical polymorphs. This suggests ion more dominant impact on thermodynamic stability silicates. Furthermore, can be used estimate silicates, where there no exists.