Hostname: page-component-78c5997874-8bhkd Total loading time: 0 Render date: 2024-11-04T18:59:16.382Z Has data issue: false hasContentIssue false

Computational investigation of Al/Si and Al/Mg ordering in aluminous tremolite amphiboles

Published online by Cambridge University Press:  05 July 2018

E. J. Palin*
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK Department of Mineralogy, Natural History Museum, Cromwell Road, London SW7 5BD, UK
M. T. Dove
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
M. D. Welch
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK Department of Mineralogy, Natural History Museum, Cromwell Road, London SW7 5BD, UK
S. A. T. Redfern
Affiliation:
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK
*

Abstract

The [4]Al/Si and [6]Al/Mg order-disorder behaviour of minerals in the tremolite-tschermakite solid solution (namely, end-member tschermakite and the 50:50 composition, magnesiohornblende) has been investigated by Monte Carlo simulation, using a model Hamiltonian in which atomic interaction parameters Ji were derived from empirical lattice energy calculations, and chemical potential terms μj (to express the preferences of cations for particular crystallographic sites) were derived from ab initio methods. The simulations performed were increasingly complex. Firstly, ordering in one tetrahedral double chain with Al:Si = 1:3 (tschermakite) was simulated. Although the low-temperature cation distribution in this system was ordered, there was no phase transition (due to the quasi-one-dimensional nature of the system). Next, interactions between tetrahedral Al:Si = 1:3 double chains were included, and a phase transition was observed, with the cation distribution in one double chain lining up with respect to that in the next. Finally, interactions between tetrahedral and octahedral sites were incorporated, to model the whole unit cell, and compositions corresponding to tschermakite and magnesiohornblende were investigated. The whole-cell simulation results compare favourably with experimental conclusions for magnesiohornblende, in that Al at T1 is preferred over Al at T2, and Al at M2 is favoured over that at M1 and M3, but the significant amount of Al at M1 is at odds with experimental observation.

Type
Research Article
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2005

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Footnotes

Present address: Davy-Faraday Research Laboratory, the Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, UK

References

Anglada, E., Soler, J.M., Junquera, J. and Artacho, E. (2002) Systematic generation of finite-range atomic basis sets for linear-scaling calculations. Physical Review B, 66, art. no 205101.CrossRefGoogle Scholar
Bosenick, A., Dove, M.T., Myers, E.R., Palin, E.J., Sainz-Diaz, C.I., Guiton, B., Warren, M.C., Craig, M.S. and Redfern, S.A.T. (2001) Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions. Mineralogical Magazine, 65, 193219.CrossRefGoogle Scholar
Bush, T.S., Gale, J.D., Catlow, C.R.A. and Battle, P.D. (1994) Self-consistent interatomic potentials for the simulation of binary and ternary oxides. Journal of Materials Chemistry, 4, 831837.CrossRefGoogle Scholar
Della Ventura, G., Hawthorne, F.C., Robert, J.-L., Delbove, F., Welch, M. D. and Raudsepp, M. (1999) Short-range order of cations in synthetic amphiboles along the richterite-pargasite join. European Journal of Mineralogy, 11, 7994.CrossRefGoogle Scholar
Hawthorne, F.C. (1981) Crystal chemistry of the amphiboles. Pp. 1-102 in: Amphiboles and other Hydrous Pyriboles — Mineralogy (Veblen, D.R., editor). Reviews in Mineralogy, 9A. Mineralogical Society of America,Washington, D.C.Google Scholar
Hawthorne, F.C. (1983) The crystal chemistry of the amphiboles. The Canadian Mineralogist, 21, 173480.Google Scholar
Hawthorne, F.C. (1997) Short-range order in amphi-boles: a bond-valence approach. The Canadian Mineralogist, 35, 201216.Google Scholar
Hawthorne, F.C., Della Ventura, G., Robert, J.-L., Welch, M.D., Raudsepp, M. and Jenkins, D.M. (1997) A Rietveld and infrared study of synthetic amphiboles along the potassium-richterite-tremolite join. American Mineralogist, 82, 708716.CrossRefGoogle Scholar
Hawthorne, F.C., Welch, M.D., Della Ventura, G., Liu, S., Robert, J.-L. and Jenkins, D.M. (2000) Short-range order in synthetic aluminous tremolites: an infrared and triple-quantum MAS NMR study. American Mineralogist, 85, 17161724.CrossRefGoogle Scholar
Jenkins, D.M. (1994) Experimental reversal of the aluminum content in tremolitic amphiboles in the system H2O-CaO-MgO-Al2O3-SiO2 . American Journal of Science, 294, 593620.CrossRefGoogle Scholar
Jenkins, D.M., Sherriff, B.L., Cramer, J. and Xu, Z. (1997) Al, Si, Mg occupancies in tetrahedrally and octahedrally coordinated sites in synthetic aluminous tremolite. American Mineralogist, 82, 280290.CrossRefGoogle Scholar
Najorka, J. and Gottschalk, M. (2003) Crystal chemistry of tremolite-tschermakite solid solutions. Physics and Chemistry of Minerals, 30, 108124.CrossRefGoogle Scholar
Oberti, R., Hawthorne, F.C., Ungaretti, L. and Canillo, E. (1995a) VI Al disorder in amphiboles from mantle peridotites. The Canadian Mineralogist, 33, 867878.Google Scholar
Oberti, R., Ungaretti, L., Cannillo, E., Hawthorne, F.C. and Memmi, I. (19956) Temperature-dependent Al order-disorder in the tetrahedral double chain of C2/m amphiboles. European Journal of Mineralogy, 7, 10491063.CrossRefGoogle Scholar
Palin, E.J., Dove, M.T., Redfern, S.A.T., Bosenick, A., Sainz-Diaz, C.I. and Warren, M.C. (2001) Computational study of tetrahedral Al-Si ordering in muscovite. Physics and Chemistry of Minerals, 28, 534544.CrossRefGoogle Scholar
Palin, E.J., Dove, M.T., Redfern, S.A.T., Sainz-Diaz, C.I. and Lee, W.T. (2003a) Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite. Physics and Chemistry of Minerals, 30, 293304.CrossRefGoogle Scholar
Palin, E.J., Guiton, B.S., Craig, M.S., Welch, M.D., Dove, M.T. and Redfern, S.A.T. (2003b) Computer simulation of Al-Mg ordering in glaucophane and a comparison with infrared spectroscopy. European Journal of Mineralogy, 15, 893901.CrossRefGoogle Scholar
Palin, E.J., Dove, M.T., Sainz-Diaz, C.I. and Hernandez-Laguna, A. (2004) A computational investigation of the Al/Fe/Mg order-disorder behaviour in the dioctahedral sheet of phyllosilicates. American Mineralogist, 89, 164175.CrossRefGoogle Scholar
Raudsepp, M., Turnock, A.C., Hawthorne, F.C., Sherriff, B.L. and Hartman, J.S. (1987) Characterization of synthetic pargasitic amphiboles (NaCa2Mg4M3+Si6Al2O22(OH,F)2; M3+ = Al, Cr, Ga, Sc, In) by infrared spectroscopy, Rietveld structure refinement and 27A1, 29Si and 19F MAS NMR spectroscopy. American Mineralogist, 72, 580593.Google Scholar
Redfern, S.A.T., Henderson, C.M.B., Knight, K.S. and Wood, B.J. (1997) High-temperature order disorder in (Fe0.5Mn0.5)2SiO4 and (Mg0 5Mn0.5)2SiO4 oli-vines: an in situ neutron diffraction study. European Journal of Mineralogy, 9, 287300.CrossRefGoogle Scholar
Sainz-Diaz, C.I., Hernandez-Laguna, A. and Dove, M.T. (2001) Modelling of dioctahedral 2:1 phyllosilicates by means of transferable empirical potentials. Physics and Chemistry of Minerals, 28, 130141.CrossRefGoogle Scholar
Sainz-Diaz, C.I., Palin, E.J., Hernandez-Laguna, A. and Dove, M.T. (2003a) Octahedral cation ordering of illite and smectite. Theoretical exchange potential determination and Monte Carlo simulations. Physics and Chemistry of Minerals, 30, 382392.CrossRefGoogle Scholar
Sainz-Diaz, C.I., Palin, E.J., Dove, M.T. and Hernandez-Laguna, A. (20036) Monte Carlo simulations of ordering of Al, Fe and Mg cations in the octahedral sheet of smectites and illites. American Mineralogist, 88, 10331045.CrossRefGoogle Scholar
Schröder, K.-P., Sauer, J., Leslie, M., Catlow, C.R.A. and Thomas, J.M. (1992) Bridging hydroxyl groups in zeolitic catalysts: a computer simulation of their structure, vibrational properties and acidity in protonated faujasites (H-Y zeolites). Chemical Physics Letters, 188, 320325.CrossRefGoogle Scholar
Warren, M.C., Dove, M.T., Myers, E.R., Sainz-Diaz, C.I., Guiton, B.S. and Redfern, S.A.T. (2001) Monte Carlo methods for the study of cation ordering in minerals. Mineralogical Magazine, 65, 221248.CrossRefGoogle Scholar
Welch, M.D. and Knight, K.S. (1999) A neutron powder diffraction study of cation ordering in high-temperature amphiboles. European Journal of Mineralogy, 11, 321331.CrossRefGoogle Scholar
Welch, M.D., Kolodziejski, W. and Klinowski, J. (1994) A multinuclear NMR study of synthetic pargasite. American Mineralogist, 79, 261268.Google Scholar
Welch, M.D., Liu, S. and Klinowski, J. (1998) 29Si MAS NMR systematics of calcic and sodic-calcic amphiboles. American Mineralogist, 83, 8596.CrossRefGoogle Scholar
Winkler, B., Dove, M.T. and Leslie, M. (1991) Static lattice energy minimization and lattice dynamics calculations on aluminosilicate minerals. American Mineralogist, 76, 313331.Google Scholar