Structure, dynamics and mechanical properties evolution of calcium-silicate-hydrate induced by Fe ions: A molecular dynamics study

The state of Fe3+ in the C–F–A–S–H system with varying Fe/Si and Ca/Si ratios

“…The reaction equation is written as 2Fe solution 3+ + 3Ca tobermorite 2+ ⇋ 2Fe tobermorite 3+ + 3Ca solution 2+ , or takes the tetrahedral position of the silicate chain, depending on the solution concentration of Fe 3+ . 23,24 However, sorption tests neglected the case in the low-Ca/Si ratio system, namely the network structure. Additionally, the reaction path of Fe 3+ may differ when it is introduced during the synthetic process of C–A–S–H rather than after the early-age formation.…”