Molecular Simulation of Calcium Silicate Composites: Structure, Dynamics, and Mechanical Properties
Calcium silicate composite (CaO)x(SiO2)1-x has significant applications in the bioactive materials in medical treatment and cementitious materials in construction engineering. In this study, to unravel the role of calcium atoms on the silicate composite, the molecular dynamics (MD) technique was used to simulate the structures, dynamics, and mechanical properties of (CaO)x(SiO2)1-x systems, with x varying from 0 to 0.6. The Feuston-Garofalini model was employed to describe the interatomic interactions in the systems. Q species, the connectivity factor, shows that the increase in calcium content in the silicate composite can lead to the depolymerization of the silicate network. Due to the high diffusion rate, the presence of Ca atoms also weakens the stability of the chemical bonds in the system. With the increasing calcium content, the molecular structure of the silicate skeleton is transformed from an integrity network to separated short chains, which significantly decreases the stiffness and cohesive force of the calcium silicate composites. On the other hand, the uniaxial tension response of the calcium silicate composites suggests that at the postfailure stage, Ca atoms associate with the nonbridging oxygen atoms and the reconstructed Ca-O connection slows down the irreversible damage of the composite, hereby enhancing the plasticity.
D. Hou et al., "Molecular Simulation of Calcium Silicate Composites: Structure, Dynamics, and Mechanical Properties," Journal of the American Ceramic Society, vol. 98, no. 3, pp. 758-769, Blackwell Publishing Inc., Mar 2015.
The definitive version is available at https://doi.org/10.1111/jace.13368
Civil, Architectural and Environmental Engineering
Keywords and Phrases
Atoms; Bond Strength (Chemical); Calcium; Chemical Stability; Mechanical Properties; Molecular Dynamics; Molecular Structure; Silicates; Cementitious Materials; Connectivity Factor; Construction Engineering; Interatomic Interactions; Irreversible Damage; Molecular Simulations; Non-Bridging Oxygen Atoms; Silicate Composites; Calcium Silicate
International Standard Serial Number (ISSN)
Article - Journal
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01 Mar 2015