Compressibility and structural properties of jadeite, NaAlSi₂O₆ at high pressure

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 K ₀. Comparison between the calculated K ₀ values and the experimental data suggested that the model provides reasonable insights into crystallographic and physical properties of jadeite.

Keywords

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

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