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Compressibility and Structural Properties of Jadeite, NaAlSi_2O_6 at High Pressure
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作者 吴秀玲 樊孝玉 +5 位作者 秦霏 孟大维 张晓玲 陈龙 刘卫平 郑建平 《Journal of Earth Science》 SCIE CAS CSCD 2013年第1期57-64,共8页
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
关键词 jadeite first-principles calculation structural parameter polyhedron compression bulk modulus.
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