Molecular level deformation mechanism of ettringite

Abstract Ettringite is an naturally occurring mineral as well as is formed as an intermediate product during cement curing. A comprehensive molecular deformation study of the material has been presented in this study. The molecular deformation of the material for quasistatic uniaxial tension and compression (along different directions) along with triaxial tension and compression demonstrate that the SO4 molecules lose periodicity much faster compared to the [Ca3[Al(OH)6]⋅12H2O]3+ columnar structure thereby accounting for the drop in the stress-strain plots. The role of confined water molecules within the molecule has also been investigated in details in this study.