Molecular dynamics study on the mechanical properties of Portland cement clinker phases

• Major and minor cement phases are investigated by molecular dynamics method.
• Mechanical properties of clinker cement phases are estimated.
• Appropriate force field for each phase was determined.

Recent advances in concrete industry have highlighted the need for accurate knowledge about its nano-structure and mechanical properties. Cement, as the main material of concrete, is of great importance. Additionally, using nano-scale calculation methods have led to better understanding of materials functionalities. In this paper, it is tried to estimate the mechanical properties of cement clinker phases by atomistic simulation and via molecular dynamics method. To achieve this goal, C2S, C3S, C3A, and C4AF were studied as major phases and periclase, calcium oxide, arcanite, aphthitalite, and thenardite were also selected as minor phases. Furthermore, the eight COMPASS, COMPASSII, CLAYFF, Dreiding, Universal, CVFF, PCFF and INTERFACE force fields were used for atomistic simulations. Finally, the bulk modulus, shear modulus, Young’s modulus, Poisson ratio and compressibility properties were calculated by formulas of elasticity theory. Obtained results were compared with those in the pertinent literature. The results revealed that using molecular dynamics method was suitable in estimating mechanical properties of cement phases. These findings might be applied in larger scales and also multi-scale simulations.

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