A nanoscale simulation study of the elastic behaviour in kaolinite clay under pressure

In this paper, Molecular dynamics simulation based on energy minimization technique has been used to study the structural and mechanical properties of kaolinite under pressure from 0 GPa to 25 GPa. Using the shell model, we have optimized the potential parameters according to Newton–Raphson procedure. Various mechanical properties have been calculated, such as the elastic constants, bulk modulus, shear modulus, Young modulus along a, b and c directions. Moreover the S- and P-wave velocities as well as Poisson ratio were also evaluated. Results reveal that kaolinite is quite compressible compared to the other clays. This reflects the possible uses in several applications including external constraints.