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Order and disorder in calcium–silicate–hydrate

Author(s)
Ulm, F.-J.; Bauchy, Mathieu; Abdolhosseini Qomi, Mohammad Javad; Pellenq, Roland Jm
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Abstract
Despite advances in the characterization and modeling of cement hydrates, the atomic order in Calcium–Silicate–Hydrate (C–S–H), the binding phase of cement, remains an open question. Indeed, in contrast to the former crystalline model, recent molecular models suggest that the nanoscale structure of C–S–H is amorphous. To elucidate this issue, we analyzed the structure of a realistic simulated model of C–S–H, and compared the latter to crystalline tobermorite, a natural analogue of C–S–H, and to an artificial ideal glass. The results clearly indicate that C–S–H appears as amorphous, when averaged on all atoms. However, an analysis of the order around each atomic species reveals that its structure shows an intermediate degree of order, retaining some characteristics of the crystal while acquiring an overall glass-like disorder. Thanks to a detailed quantification of order and disorder, we show that, while C–S–H retains some signatures of a tobermorite-like layered structure, hydrated species are completely amorphous.
Date issued
2014-06
URI
http://hdl.handle.net/1721.1/110659
Department
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
Journal
The Journal of Chemical Physics
Publisher
American Institute of Physics (AIP)
Citation
Bauchy, M., M. J. Abdolhosseini Qomi, F.-J. Ulm, and R. J.-M. Pellenq. “Order and Disorder in Calcium–silicate–hydrate.” The Journal of Chemical Physics 140, no. 21 (June 7, 2014): 214503. doi:10.1063/1.4878656.
Version: Final published version
ISSN
0021-9606
1089-7690

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