Compressibility and Structural Properties of Jadeite, NaAISi206 at High Pressure

The structural properties of jadeite at high pressures （0.000 1-30 GPa） are investigated using plane-wave pseudopotential density functional theory method. As a function of pressure, the monoclinic cell parameters were calculated and the compressibility coefficients are 0.002 6, 0.002 3 and 0.002 6 GPal, respectively. The bond length, bond angle and distortion variation were studied in order to obtain the information of polyhedral compression. The pressure-volume equation of state was con- sidered in order to obtain the bulk modulus K0. Comparison between the calculated K0 values and the experimental data suggested that the model provides reasonable insights into crystallographic and physical properties of jadeite.