Mechanical properties of defective kaolinite in tension and compression: A molecular dynamics study

Influenced by the external environment, clays often contain a large number of lattice defects inside, and the defects have an essential influence on the physical and mechanical properties of clays. In order to reveal the mechanical properties and deformation failure mechanism of defective kaolinite, kaolinite containing Si vacancy defects was constructed, and the mechanical properties of two types of perfect/defective kaolinite were investigated under uniaxial tensile and compressive conditions, respectively, by using molecular dynamics methods. The anisotropy of the micromechanical behavior of kaolinite and the formation mechanism was revealed. Based on the radial distribution function between atoms, the cutoff distance of individual bonds inside the crystal was determined, and the evolution rules of individual bonds inside the crystal during the deformation and destruction were elucidated. Results showed that the introduction of point defects caused different degrees of reduction in the peak strength and elastic modulus of kaolinite, and the decrease was related to the loading direction, and the decline was more significant for parallel clay layers (x- and y-) than for perpendicular clay layers (z-), with pronounced anisotropy. When the defected kaolinite was extended along the x- and y-directions, the silicon-oxygen tetrahedral and aluminum-oxygen octahedral sheets were fractured, and the broken sites were concentrated at the defected locations; when extended along the z-direction, the failure was dominated by the fracture of interlayer hydrogen bonds. When the defective kaolinite was compressed along the x- and y-directions, the failure was mainly caused by the gradual accumulation of the bending of the clay layer, which was distinctly different from the direct fracture under the tensile condition, and when compressed along the z-direction, the clay layer collapsed until it was failure. The tendency of the broken bonds within kaolinite corresponded well with the stress-strain curve, the number of broken bonds increased with the increase of strain, and the number of broken bonds of various bonds stabilized when the crystal structure was destroyed. The bondbreak types and the number of bonds broken under different simulation conditions were somewhat different, affected by the layered structure of kaolinite and the loading patterns.

Automated summary

Clays often contain lattice defects due to the external environment, which have a significant influence on their physical and mechanical properties. This study constructed defective kaolinite with Si vacancy defects to investigate its mechanical properties and deformation failure mechanism under different uniaxial tensile and compressive conditions using molecular dynamics methods. The micromechanical behavior and formation mechanism of kaolinite were revealed, showing that the introduction of point defects reduced the peak strength and elastic modulus of kaolinite to different degrees, with pronounced anisotropy depending on the loading direction.