Triclinic tricalcium silicate: Structure and thermoelastic properties from molecular simulations

W Barbosa and T Honorio, CEMENT AND CONCRETE RESEARCH, 158, 106810 (2022).

DOI: 10.1016/j.cemconres.2022.106810

Triclinic tricalcium silicate is the stable form of pure C3S at ambient conditions. Atomic-level understanding of the structure and properties of this polymorph may provide some insights for innovative solutions to control its reactivity or to optimize its dopage. Here, we perform classical molecular dynamics simulations to obtain the full stiffness, thermal expansion, and thermal conductivity tensors as well as the heat capacities of triclinic tricalcium silicate (T1). In agreement with previous work, semi-classical computations are required to get experimentally consistent heat capacity. Phonon scattering and acoustics are also analyzed. This work provides fundamental component property data in cement systems, which is crucial to well understand the contribution of polymorphs in alite.

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