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

References

Birch F. Equation of State and Thermodynamic Parameters of NaCl to 300 kbar in the High Temperature Domain. Journal of Geophysical Research, 1986, 91(B5): 4949-4954.

Birch F, Comte P L. Temperature-Pressure Plane for Albite Composition. American Journal of Science, 1960, 258(3): 209-217.

Collins M D, Brown J M. Elasticity of an Upper Mantle Clinopyroxene. Physics and Chemistry of Minerals, 1998, 26: 7-13.

Duan W, Karki B B, Wentzcovitch R M, . Ab Initio Study of MgSiO₃ Low-Clinoenstatite at High Pressure. Amer. Mineral., 2001, 86: 762-766.

Fan X Y, Wu X L, Meng D W, . The Water in UHP Jadeite-Quartzites of Dabie Mountains: Evidence from Micro-FTIR. Earth Science-Journal of China University of Geosciences, 2007, 32(2): 167-174.

Frondel C, Klein C J. Ureyite, NaCrSi₂O₆: A New Meteoritic Pyroxene. Science, 1965, 149(3685): 742-744.

Gasparik T. Phase Relations in the Transition Zone. Journal of Geophysical Research, 1990, 95: 15751-15769.

Kandelin J, Weidner D J. The Single-Crystal Elastic Properties of Jadeite. Physics of the Earth and Planetary Interiors, 1988, 50(3): 251-260.

Kawai K, Tsuchiya T. Ab Initio Investigation of High-Pressure Phase Relation and Elasticity in the NaAlSi₂O₆ System. Geophysical Reseach Letters, 2010, 37: 1-6.

Knight K S. Analytical Expressions to Determine the Isothermal Compressibility Tensor and the Isobaric Thermal Expansion Tensor for Monoclinic Crystals: Application to Determine the Direction of Maximum Compressibility in Jadeite. Physics and Chemistry of Minerals, 2010, 37: 529-533.

Levien L, Prewitt C T. High-Pressure Structural Study of Diopside. Amer. Mineral., 1981, 66: 315-323.

Li L, Carrez P, Weidner D. Effect of Cation and Pressure on Spinel Elasticity by Ab Initio Simulation. Amer. Mineral., 2007, 92: 174-178.

McCarthy A C, Downs R T, Thompson R M. Compressibility Trends of the Clinopyroxenes, and an In Situ High-Pressure Single-Crystal X-Ray Diffraction Study of Jadeite. Amer. Mineral., 2008, 93(1): 198-209.

McCormick T C, Hazen R M, Angel R J. Compressibility of Omphacite to 60 kbar: Role of Vacancies. Amer. Mineral., 1989, 74: 1287-1292.

Mendelssohn M J, Price G D. Computer Modeling of a Pressure-Induced Phase Change in Clinoenstatite Pyroxenes. Physics and Chemistry of Minerals, 1997, 25: 55-62.

Meng D W, Wu X L, Fan X Y, . Submicron-Sized Fluid Inclusions and Distribution of Hydrous Components in Jadeite, Quartz and Symplectite-Forming Minerals from UHP Jadeite Quartzite in the Dabie Mountains, China: TEM and FTIR Investigation. Applied Geochemistry, 2009, 24(4): 517-526.

Monkhorst H J, Pack J D. Special Points for Brillouin-Zone Integrations. Physical Review B, 1976, 13(12): 5188-5192.

Nestola F, Boffa Ballaran T, Liebske C, . High-Pressure Behavior along the Jadeite NaAlSi₂O₆-Aegirine NaFeSi₂O₆ Solid Solution up to 10 GPa. Physics and Chemistry of Minerals, 2006, 33: 417-425.

Nestola F, Boffa Ballaran T, Liebske C, . The Effect of the Hedenbergitic Substitution on the Compressibility of Jadeite. Amer. Mineral., 2008, 93(7): 1005-1013.

Nestola F, Tribaudino M, Boffa Ballaran T, . The Crystal Structure of Pyroxenes along the Jadeite-Hedenbergite and Jadeite-Aegirine Joins. Amer. Mineral., 2007, 92(8–9): 1492-1501.

Pavese A, Diella V, Levy D, . Synchrotron X-Ray Powder Diffraction Study of Natural P2/n-Omphacites at High-Pressure Conditions. Physics and Chemistry of Minerals, 2001, 28: 9-16.

Payne M C, Teter M P, Allan D C, . Iterative Minimization Techniques for Ab Initio Total Energy Calculations: Molecular Dynamics and Conjugate Gradients. Reviews of Modern Physics, 1992, 64(4): 1045-1097.

Pfrommer B G, Cote M, Louie S G, . Relaxation of Crystals with the Quasi-Newton Method. Journal of Computational Physics, 1997, 131(1): 133-140.

Prewitt C T, Burnham C W. The Crystal Structure of Jadeite, NaAlSi₂O₆. Amer. Mineral., 1966, 51: 956-975.

Ralph R L, Ghose S. Enstatite, Mg₂Si₂O₆: Compressibility and Crystal Structure at 21 kbar (Abstract). EOS, 1980, 61 409.

Robinson K, Gibbs G V, Ribbe P H. Quadratic Elongation: A Quantitative Measure of Distortion in Coordination Polyhedra. Science, 1971, 172(3983): 567-570.

Shi G H, Cui W Y. Textures and Microstructures of Myanmar Jadeitite: Implications for Formation of Jadeitic Fei-Ts’ui. Journal of Gems and Gemmology, 2004, 6: 8-13.

Shi G H, Zhu X K, Deng J, . Spherules with Pure Iron Cores from Myanmar Jadeitite; Type-I Deep Sea Spherules?. Geochimica et Cosmochimica Acta, 2011, 75(6): 1608-1620.

Shi G H, Wang X, Chu B B, . Jadeite Jade from Myanmar: Its Texture and Gemmological Implications. Journal of Gemmology, 2009, 31: 185-195.

Shimobayashi N, Miyake A, Kitamura M, . Molecular Dynamics Simulations of the Phase Transition between Low-Temperature and High-Temperature Clinoenstatites. Physics and Chemistry of Minerals, 2001, 28: 591-599.

Tutti F, Dubrovinsky L S, Saxena S K. High Pressure Phase Transformation of Jadeite and Stability of NaAlSiO4 with Calcium-Ferrite Type Structure in the Lower Mantle Conditions. Geophysical Research Letters, 2000, 27(14): 2025-2028.

Vanderbilt D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism. Physical Review B, 1990, 41(11): 7892-7895.

Wentzcovitch R M, Hugh-Jones D A, Angel R J, . Ab Initio Study of MgSiO₃ C2/c Enstatite. Physics and Chemistry of Minerals, 1995, 22: 453-460.

Wentzcovitch R M, Martins J L, Price G D. Ab Initio Molecular Dynamics with Variable Cell Shape: Application to MgSiO₃ Perovskite. Physical Review Letters, 1993, 70: 3947-3950.

Wentzcovitch R M, Sitxrude L. Crystal Chemistry of Forsterite: A First-Principles Study. Amer. Mineral., 1997, 82: 663-671.

Wu D W, Liu C S, Fu D J, . Advances in Cutting-Tool Coating Technology. China Mechanical Engineering, 2000, 11: 574-576.

Wu X L, Han Y J, Meng D W, . Discovery and Implication of P21/n Crystal Structure on a Nano-Scale in Single Jadeite Crystals. Earth and Planetary Science Letters, 2002, 197(3–4): 165-169.

Yoder H J, Chesterman C W. Jadeite of San Benito County, California. California Division of Mines Special Report, 1951, 10-C: 1-8.

Zhang L, Ahsbahs H, Hafner S, . Single-Crystal Compression Study and Crystal Structure of Clinopyroxene up to 10 GPa. Amer. Mineral., 1997, 82: 245-258.