Compressibility and structural properties of jadeite, NaAlSi2O6 at high pressure

Xiuling Wu, Xiaoyu Fan, Fei Qin, Dawei Meng*, Xiaoling Zhang, Long Chen, Weiping Liu, Jianping Zheng

*Corresponding author for this work

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

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 GPa-1, 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 considered 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.

Original languageEnglish
Pages (from-to)57-64
Number of pages8
JournalJournal of Earth Science
Volume24
Issue number1
DOIs
Publication statusPublished - 2013
Externally publishedYes

Keywords

  • bulk modulus
  • compression
  • first-principles calculation
  • jadeite
  • polyhedron
  • structural parameter

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