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First principles study of elastic constants and interlayer interactions of complex hydrated oxides: Case study of tobermorite and jennite
It is a common perception that layered materials are soft in the interlayer direction. Herein, we present results of first-principles calculations of the structure and elastic constants of a class for hydrated oxides, tobermorite, and jennite, which illustrate that this is not the case, if (1) the interlayer distance is such that coulombic interlayer interactions become comparable to the iono-covalent intralayer interactions and (2) the existence of interlayer ions and water molecules do not shield the coulombic interlayer interactions. In this case, the mechanically softest directions are two inclined regions that form a hinge mechanism. The investigated class of materials and results are relevant to chemically complex hydrated oxides such as layered calciumsilicate-hydrates (C-S-H), the binding phase of all concrete materials, and the principle source of their strength and stiffness. In addition, the first-principles results may serve as a benchmark for validating empirical force fields required for the analysis of complex calcio-silicate oxides.
First principles study of elastic constants and interlayer interactions of complex hydrated oxides: Case study of tobermorite and jennite
It is a common perception that layered materials are soft in the interlayer direction. Herein, we present results of first-principles calculations of the structure and elastic constants of a class for hydrated oxides, tobermorite, and jennite, which illustrate that this is not the case, if (1) the interlayer distance is such that coulombic interlayer interactions become comparable to the iono-covalent intralayer interactions and (2) the existence of interlayer ions and water molecules do not shield the coulombic interlayer interactions. In this case, the mechanically softest directions are two inclined regions that form a hinge mechanism. The investigated class of materials and results are relevant to chemically complex hydrated oxides such as layered calciumsilicate-hydrates (C-S-H), the binding phase of all concrete materials, and the principle source of their strength and stiffness. In addition, the first-principles results may serve as a benchmark for validating empirical force fields required for the analysis of complex calcio-silicate oxides.
First principles study of elastic constants and interlayer interactions of complex hydrated oxides: Case study of tobermorite and jennite
Ab-initio-Rechnung zu den elastischen Konstanten und Zwischenschichtwechselwirkungen bei komplexen hydratisierten Oxiden: Fallstudie zu Tobermorit und Jennit
Shahsavari, Rouzbeh (author) / Buehler, Markus J. (author) / Pellenq, Roland J.M. (author) / Ulm, Franz-Josef (author)
Journal of the American Ceramic Society ; 92 ; 2323-2330
2009
8 Seiten, 6 Bilder, 4 Tabellen, 47 Quellen
Article (Journal)
English
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