Nanoengineering Microstructure of Hybrid C-S-H/Silicene Gel
Journal article, 2020

Two-dimensional (2D) materials have been incorporated into calcium silicate hydrate (C-S-H) gel to enhance its mechanical performance for decades, while the modified C-S-H gel exhibits poor toughness, tensile strength, and ductility. In this work, we report a new design strategy and synthesis route to strengthen C-S-H interface by intercalating a silicene sheet of one atom thickness. The hybrid C-S-H/Silicene gel shows superb mechanical properties, with a remarkable enhancement in strength and other functional properties. By using density functional theory (DFT) and molecular dynamics (MD) simulations, we have demonstrated that Si-O bonds between silicene and C-S-H are stable and covalent, and the interaction energy of this bilayer gel nearly doubles by forming a 3D covalent network with a strong bridging effect. Owing to its better crystallinity enrichment and its induced dislocation dissipation mechanism, the hybrid C-S-H/Silicene gel possesses a higher tensile ductility (similar to 118% average enhancement and similar to 228% in the c direction) and a much smaller elastic stiffness (59.04 GPa for average Young's modulus). This work offers an ingenuous route in turning brittle C-S-H gel into a soft gel, which provides opportunities for fabricating ultrahigh performance cementitious materials.


calcium silicate hydrate

tensile stress

molecular dynamics


DFT calculations



Qi Zheng

Southeast University

Jinyang Jiang

Southeast University

Chen Chen

Southeast University

Jin Yu

Southeast University

Xinle Li

Lawrence Berkeley National Laboratory

Luping Tang

Chalmers, Architecture and Civil Engineering, Building Technology

Shaofan Li

University of California at Berkeley

ACS Applied Materials & Interfaces

1944-8244 (ISSN) 1944-8252 (eISSN)

Vol. 12 15 17818-17826

Subject Categories

Materials Chemistry

Composite Science and Engineering

Condensed Matter Physics





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