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A molecular dynamics study of the mechanical properties of kaolinite under uniaxial and isothermal compression at various temperatures

Published online by Cambridge University Press:  13 October 2022

Y. Cui ,
H. Y. Wang ,
H. Y. Zhao  and
H. Yang
Y. Cui
Affiliation:
The Third Construction Engineering Company Ltd of China Construction Second Engineering Bureau, Beijing 100070, China
H. Y. Wang
Affiliation:
China Mobile Communications Group Company LTD., Beijing 100032, China
H. Y. Zhao
Affiliation:
The Third Construction Engineering Company Ltd of China Construction Second Engineering Bureau, Beijing 100070, China
H. Yang*
Affiliation:
School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027, China
*
*Email: qiheng_2000@163.com
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Abstract

Uniaxial and isothermal compression tests of kaolinite were carried out using molecular dynamics simulations. Five different temperatures (300, 400, 500, 600 and 700 K) and pressures ranging from 0.0001 to 50 GPa were selected to study the temperature and pressure effects on the mechanical properties of kaolinite. As kaolinite may undergo a phase transition at ~1572 K, a highest temperature of 700 K was chosen to avoid such structural change. The Young's modulus, strength and elastic constants of kaolinite under various temperatures were calculated, and the relative change of the elastic constant C33 with temperature was found to be almost 12 times greater than the relative change of the interlayer constant C11. The microstructures under various compressive strains were tracked and they exhibited various failure modes in three directions. The temperature and pressure effects on the mechanical properties of three crystal directions were analysed. The results showed that the Young's modulus of the z-direction is the most affected by temperature; however, the influence of temperature on the strengths of the three crystal directions was the same. In addition, the structure of the z-direction was the most sensitive to temperature under the same hydrostatic pressure due to the weak interactions between layers.

Keywords

kaolinitemechanical propertiesmolecular dynamicspressure and temperature effects
Type
Article
Information
Clay Minerals , Volume 57 , Issue 2 , June 2022 , pp. 131 - 138
Copyright
Copyright © The Author(s), 2022. Published by Cambridge University Press on behalf of The Mineralogical Society of Great Britain and Ireland

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Footnotes

Associate Editor: Hendrik Heinz

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