高压下硬玉结构性质的第一性原理研究

论文发布时间：[2010-01-11] 范文大全编辑：Voive.net

所有作者：樊孝玉吴秀玲孟大维刘卫平洪汉烈郑广郑建平

作者单位：中国地质大学材料科学与化学工程学院

论文摘要：The structural properties of jadeite 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。００２５，０。００２４ and ０。００２５ GPa-１， respectively。 The bond length， bond angle， and distortion variation were studied in order to obtain the information of polyhedral compression。 The Birch-Murnaghan equation of state was considered in the theoretical calculations of E-V and P-V data for the bulk modulus B０， which were compared with the result based on the linear compressibilities。 Comparison between the calculated B０ values and the experimental data suggested that the model provides reasonable insights into crystallographic and physical properties of jadeite。

关键词：硬玉第一性原理计算多面体压缩体积弹性模量

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