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<p>The distinct properties of tricalcium silicate (C<sub>3</sub>S) are critical to the behavior and performance of cement. A fundamental understanding of these characteristics is therefore essential for its rational design. A first-principles study was conducted to probe the behavior of C<sub>3</sub>S under pressure, with a focus on its lattice parameters, mechanical properties, electronic structure, and thermal properties. The elastic anisotropy was further characterized by three-dimensional (3D) surface representations and directional projections of the elastic modulus. The results reveal that the elasticity of C<sub>3</sub>S is anisotropic, and this anisotropy intensifies with increasing pressure. The electronic structure was also examined in detail, including pressure-induced changes in the bandgap and charge density distribution. Furthermore, the thermal properties of C<sub>3</sub>S under pressure were systematically evaluated. Finally, opportunities remain for improving existing density functional theory (DFT) models to more accurately predict the mechanical behavior of alite in Portland clinker.</p>

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Assessment of mechanical, electronic and thermal properties of monoclinic tricalcium silicate under pressures from theoretical simulations

  • 期刊论文

  • 发表日期：

    2025年11月7日

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  • Hai-Jun Hou,
  • Wen-Xuan Chen,
  • Xiao-Wang Lu,
  • Shun-Ru Zhang

摘要

The distinct properties of tricalcium silicate (C3S) are critical to the behavior and performance of cement. A fundamental understanding of these characteristics is therefore essential for its rational design. A first-principles study was conducted to probe the behavior of C3S under pressure, with a focus on its lattice parameters, mechanical properties, electronic structure, and thermal properties. The elastic anisotropy was further characterized by three-dimensional (3D) surface representations and directional projections of the elastic modulus. The results reveal that the elasticity of C3S is anisotropic, and this anisotropy intensifies with increasing pressure. The electronic structure was also examined in detail, including pressure-induced changes in the bandgap and charge density distribution. Furthermore, the thermal properties of C3S under pressure were systematically evaluated. Finally, opportunities remain for improving existing density functional theory (DFT) models to more accurately predict the mechanical behavior of alite in Portland clinker.