ORIGINAL RESEARCH article
Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1568585
Effects of temperature, pressure, and hydration on the microstructural characteristics and mechanical properties of calcite
Provisionally accepted
- Chongqing Three Gorges University, Wanzhou, China
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Geotechnical geological disasters occur frequently in China.Especially under complex environmental conditions, the failure mode of rock and the change mechanism of its mechanical properties are not clear.Although some progress has been made in recent studies on the physical and chemical properties of rocks and the microscopic mechanism of action, there is still a lack of systematic understanding of the change mechanism of calcite under different temperature, pressure and humidity conditions. In this paper, the influence of these environmental factors on the expansion behavior and elastic modulus of rock is deeply analyzed by constructing a calcite supercell model. The results show that the lattice parameters a, b and c of calcite increase by 0.45 %, 0.45 % and 0.44 %, respectively, when the temperature increases from 300 K to 1000 K. At the same time, the bulk modulus, shear modulus and Young 's modulus decreased by 6.45 %, 3.63 % and 3.92 %, respectively. When the pressure increases from 0.1 GPa to 0.5 GPa, the volume of calcite crystal decreases by 1.10 %, while the bulk modulus, shear modulus and Young's modulus increase by 2.74 %, 9.36 % and 8.66 %, respectively. The bulk modulus, shear modulus and Young 's modulus decreased by 15.6 %, 18.5 % and 18.1 %, respectively, when anhydrous calcite was transformed into 50 water molecules. This study clarifies the degradation mechanism of calcite under the action of temperature, pressure and hydration, and provides an important theoretical basis and guidance for the prevention and control of geotechnical geological disasters.
Keywords: calcite, hydration, Molecular Dynamics Simulation, Lattice parameter, Elastic Modulus
Received: 30 Jan 2025; Accepted: 04 Jun 2025.
Copyright: © 2025 Zhou, Chen, Tang, He, Yan, xiong, Zhou and Li. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Qiuqi Chen, Chongqing Three Gorges University, Wanzhou, China
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