The heavy-metal ion critical role in γ-dicalcium silicate (γ-C2S) both in terms of solidification mechanism and hydration is still unclear. In this work, the solidification mechanism and the effect on initiating hydration of these three heavy-metal ions (Ba, Cd, and Cr) in γ-C2S is systemically studied by well-defined ab initio calculations. The calculated results show that the solid solution tendency of ions originates from the charge contribution, and the charge localization caused by the doping of Cr ions weakens the surface water adsorption. These insights will provide theoretical guidance for the low-carbon cement development by γ-C2S.
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