Concrete Science Research Brief: Modeling C3S Impurities Using Cluster Expansion

March 18, 2014

This is the first study where very accurate DFT (Density Functional Theory) calculations are applied to large supercells of clinker using the cluster expansion method. Simulations can be carried out at varying concentrations with many different impurities including the effects of temperature in the same simulation cell, and the reactivity can be inferred from the charge localization. With this method, we are one step closer to modeling realistic cement clinkers. Engineering the reactivity of not only C3S, but also the C2S phase can be simulated using such an approach. MORE