Molecular Dynamics Simulation of Forsterite and Magnesite Mechanical Properties: Does Mineral Carbonation Reduce Comminution Energy?

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2023-08-09
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MDPI
Abstract

This work compares the mechanical properties of two geomaterials: forsterite and magnesite. Various physical conditions are considered to investigate the evolution of stress–strain relationships for these two polycrystals. A molecular-scale study is performed on three-dimensional models of forsterite and magnesite. Three different temperatures (300 K, 500 K, and 700 K) and strain rates (0.001, 0.01, and 0.05 ps−1) are considered to initiate deformation in the polycrystals under tensile and compressive forces. The polycrystalline structures face deformation at lower peaks at high temperatures. The Young’s modulus values of forsterite and magnesite are found to be approximately 154.7451 GPa and 92.84 GPa under tensile forces and these values are found to be around 120.457 GPa (forsterite) and 77.04 GPa (magnesite) for compressive forces. Increasing temperature reduces the maximum strength of the polycrystalline structures, but forsterite shows higher ductility compared to magnesite. Strain rate sensitivity and the effect of grain size are also studied. The yield strengths of the forsterite and magnesite drop by 7.89% and 9.09% when the grain size is reduced by 20% and 15%, respectively. This study also focuses on the changes in elastic properties for different pressures and temperatures. In addition, from the radial distribution function (RDF) results, it was observed that the peak intensity of pairwise interaction of Si–O is higher than that of Mg–O. Finally, it is found that the formation of magnesite, which is the product of mineral carbonation of forsterite, is favorable in terms of mechanical properties for the comminution process.

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Citation
Talapatra, A.; Nojabaei, B. Molecular Dynamics Simulation of Forsterite and Magnesite Mechanical Properties: Does Mineral Carbonation Reduce Comminution Energy?Sustainability 2023, 15, 12156.