First-Principles Study of Elastic Constants and Interlayer Interactions of Complex Hydrated Oxides: Case Study of Tobermorite and Jennite

By R. Shahsavari, Markus J. Buehler, R. Pellenq, Franz-Josef Ulm. 2009

244 citations recorded by the source corpus.

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 calcium-silicate-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.

Subfields: Biomaterials, Civil and Structural Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/42d5b5d60addf11e7a4746253c8a15b8b8fc8da6

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Citations in the corpus

Modeling and simulation of cement hydration kinetics and microstructure development (2011, background): “The moduli for 11 Å and 9 Å tobermorites are higher, in the range of 75–95 GPa [114,119,120], presumably due to their smaller interlayer spacing, which leads to greater cohesion.”
cemff: A force field database for cementitious materials including validations, applications and opportunities (2017, background): “The atomic charges are significantly different than those derived from the reference DFT calculations [138].”
Structure, Fractality, Mechanics and Durability of Calcium Silicate Hydrates (2021, methodology): “[86] First principles Mechanical properties of C-S-H with different crystal structures are evaluated”