Compressibility and Structural Properties of Jadeite, NaAlSi_2O_6 at High Pressure  

作　　者：吴秀玲 樊孝玉 秦霏 孟大维 张晓玲 陈龙 刘卫平 郑建平 

机构地区：[1]Faculty of Material Science and Chemistry, China University of Geosciences [2]Environmental Protection Science and Technology Co. Ltd. [3]State Key Laboratory of Geological Processes and Mineral Resources, China University of Geosciences

出　　处：《Journal of Earth Science》2013年第1期57-64,共8页地球科学学刊（英文版）

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)

摘　　要：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.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.

关 键 词：JADEITE first-principles calculation structural parameter POLYHEDRON compression bulk modulus. 

分 类 号：P619.28[天文地球—矿床学]