A first-principles study of the structural properties of jadeite at high pressure

Fan Xiaoyu; Wu Xiuling; Meng Dawei; Liu Weiping; Hong Hanlie; Zheng Guang; Zheng Jianping

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A first-principles study of the structural properties of jadeite at high pressure

Fan Xiaoyu 1 * #,Wu Xiuling 1 #,Meng Dawei 1,Liu Weiping 1,Hong Hanlie 2,Zheng Guang 3,Zheng Jianping 2

1.Faculty of Materials Science and Chemical Engineering, China University of Geosciences,Wuhan 430074, China

2.Faculty of Earth Sciences, China University of Geosciences, Wuhan 430074, China

3.Faculty of mathematics and physics, China University of Geosciences, Wuhan 430074, China

*Correspondence author

#Submitted by

Subject:

Funding: 教育部博士点基金,国家自然科学基金,国家自然科学基金,国家自然科学基金,国家自然科学基金（No. 20060491504,40872039,90714002,40572114,40672136）

Opened online:11 January 2010

Accepted by: none

Citation: Fan Xiaoyu ,Wu Xiuling ,Meng Dawei .A first-principles study of the structural properties of jadeite at high pressure[OL]. [11 January 2010] http://en.paper.edu.cn/en_releasepaper/content/38783

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.

Keywords:Jadeite;first-principles calculation;polyhedron;compression;bulk modulus

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