Understanding of bonding and mechanical characteristics of cementitious mineral tobermorite from first principles

This paper reports density functional theory study of the structural and mechanical properties of tobermorite mineral (9 Å phase) as one of the main component of cementitious materials in a concrete chemistry. Calculated bulk modulus and elastic constants reflect a relatively high resistance of the tobermorite structure with respect to external isostatic compression. Moreover, the elastic constants proved the anisotropic character of the tobermorite structure. The directions parallel to the axb plane are more resistant to the compression than the perpendicular direction. The largest contribution to this resistance comes from the “dreierketten” silicate chains. The bonding analysis linked macroscopic mechanical properties and the atomic structure of the tobermorite. It was found that polar covalent SiO bonds are stiffer than iono‐covalent CaO bonds. The SiO4 tetrahedra are resistant with respect to the compression and the effect of external pressure is reflected by the large mutual tilting of these tetrahedra as it is shown by changes of the SiOSi bridging angles. Polyhedra with the seven‐fold coordinated Ca2+ cations undergo large structural changes. Especially, axial CaO bonds perpendicular to the axb plane are significantly shortened. Besides, it was shown that structural parameters, more or less in parallel orientation to the axb plane, are mainly responsible for the high resistance of the tobermorite structure to external pressure. The main mechanism of a dissipation of energy entered to the structure through the compression is proceeded by the tilting of the tetrahedra of the silicate chains and by large shortening of the axial CaO distances. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011

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