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 w...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.展开更多
基金supported by the National Natural Science Foundation of China(Nos.41172051,40872039 and 90714002)the Specialized Research Fund for the Doctoral Program of Higher Education of China(No.20060491504)
文摘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.
