Predicting microstructure and mechanical properties during alite (C 3 S) hydration using a Phase-Field model

Predicting the evolving microstructure of hydrating cement is essential for understanding and modeling its mechanical property development. Physics-based continuum approaches offer a rigorous framework for capturing the thermodynamics of dissolution and precipitation processes at the microstructural scale. In this work, we present an adapted Phase-Field (PF) model for cement hydration that resolves key physical inconsistencies in existing PF formulations by introducing a revised free-energy potential and distinct equilibrium constants for clinker dissolution and hydrate precipitation. The resulting PF framework reproduces microstructural evolution, yielding realistic porosity levels and continuous phase boundaries in close agreement with experimental observations. The predicted hydrated microstructures are subsequently used in a computational homogenization scheme to evaluate the elastic response of the material. The PF-derived mechanical properties show good agreement with experimental trends, supporting the ability of the proposed framework to consistently link hydration chemistry, microstructure formation, and the resulting mechanical response. • A PF model predicts the microstructure evolution during the alite hydration. • The estimation of the sample behavior is based on the predicted microstructures. • Predicted microstructures and elastic moduli show agreement with the literature.