Issue 13, 2025

Atomic-scale insights into mechanical properties of calcium silicate hydrates: role of hydrogen bond networks and bond order distributions

Abstract

Calcium silicate hydrate (CSH) serves a critical role in maintaining the structural integrity of buildings. However, the relationships between its mechanical properties and crystal structures remain unclear. In this study, density functional theory (DFT) was used to systematically analyze the mechanical properties of 33 CSH phases. The findings demonstrate a linear correlation between elastic modulus and crystal density. In addition, the partial bond order (PBO) of Ca–O bonds significantly affects the crystal density. This effect, together with the water content, determines the mechanical properties of CSH. Notably, the unique cage-like hydrogen bond network present in kenotobermorite-4O markedly enhances the interlayer cohesion, giving it superior mechanical properties to those of conventional CSH. Additionally, the study elucidates the anisotropic characteristics of CSH materials, revealing that mechanical anisotropy is strongly correlated with the enhancement of PBO(Ca–O). These findings offer a theoretical framework for comprehending the mechanical behavior of CSH and establishing essential connections between its microstructure and mechanical properties.

Graphical abstract: Atomic-scale insights into mechanical properties of calcium silicate hydrates: role of hydrogen bond networks and bond order distributions

Supplementary files

Article information

Article type
Paper
Submitted
06 Mar 2025
Accepted
26 Mar 2025
First published
04 Apr 2025
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2025,15, 10365-10377

Atomic-scale insights into mechanical properties of calcium silicate hydrates: role of hydrogen bond networks and bond order distributions

N. Li, D. Zhou, J. Wan, Z. Zhang, F. Jia, J. Ye, X. Zhi and W. Chen, RSC Adv., 2025, 15, 10365 DOI: 10.1039/D5RA01607J

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements