Structural and Mechanical Properties of Dickite and Nacrite Minerals: A Computational Study

The structural and mechanical properties of dickite and nacrite are important in numerous scientific and industrial applications, but currently lacking in experimental data. To address this issue, numerical methods have been employed to quantify these properties. First, the interaction potential parameters for dickite and nacrite were determined using a relaxed fitting approach. Then, the properties were calculated with energy minimization. The results revealed that the interaction potential parameters and properties exhibit polytypic-specific dependence. When compared to available experimental and simulation data at zero pressure, such as lattice parameters, elastic constants, bulk modulus, and shear modulus, the calculated results are in good agreement, confirming the reliability of the numerical methods. In addition, properties challenging to determine experimentally, such as transverse and longitudinal wave velocities, dielectric properties, and piezoelectric constants, were also investigated, offering valuable contributions to the understanding of these kaolin polytypes.