Dealing with large-scale deformations in soft-rock tunnels is a very important issue in soft-rock tunnel engineering. The mechanism of this large-scale deformation is closely related to the physical and chemical properties of soft rock, interaction between soft rock and water, and interaction between soft rock and gas contained in soft rock. In order to gain a better predictive understanding of the governing principles associated with this phenomenon, we used experimental and theoretical methods to study the effects of point defect on physical and chemical properties of soft rock and mechanism of interaction between water(gas) and soft rock. Firstly, we calculated the impurity formation energies and transition energy levels of defects by using the first-principle calculation, the results showed the microscopic mechanism of defects substitution in kaolinite and effects of defects on the structure of kaolinite. Moreover,comparing the experimental and theoretical results, we found the mechanism of interaction between water and soft rock. The results show that water is one of the most important factors which can induce various kinds of geological disasters. At last, the interaction between soft rock and surrounding gas as CO2, CH4 and CO is disused, the influence of surrounding gas on soft rock should not be ignored.
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