Computer Simulation of the Structure, Properties, and Stability of the Al2SiO5 Polymorphs: I. Ionic Model

Geochemistry International

Volumn 36, Issue 5, 1998, Pages 397-414

  Urusov, V S ^a,b   Oganov, A P ^a   Eremin, N N ^a,b  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

^b VERNADSKY INSTITUTE OF GEOCHEMISTRY AND ANALYTICAL CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0006434129     PISSN: 00167029     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (59)

1. Computer Simulation of Solids, Catlow, C.R.A. and Mackrodt, W.C., Eds., Berlin: Springer, 1982.
2. Catti, M., Theoretical Computation of Physical Properties of Mantle Minerals, Advances in Physical Geochemistry, vol. 6: Geochemistry and Physics of Terrestrial Planets, Saxena, S., Ed., New York, 1986, pp. 224-250.
3. Burnham, C.W., The Ionic Model: Perceptions and Realities in Mineralogy, Am. Mineral., 1990, vol. 75, no. 5/6, pp. 443-463.
4. Urusov, V.S. and Dubrovinskii, L.S., EVM-modelirovanie struktury i svoistv mineralov (Computer Modeling of the Structure and Properties of Minerals), Moscow: Mosk. Cos. Univ., 1989.
5. Catlow, C.R.A. and Price, G.D., Computer Modelling of Solid-State Inorganic Malerials, Nature, 1990, vol. 347, no. 6290, pp. 243-248.
6. Catlow, C.R.A., Bell, R.G., and Gale, J.D., Computer Modelling as a Technique in Materials Chemistry, J. Mater. Chem., 1994, vol. 4, no. 6, pp. 781-792.
7. Lewis, G.V. and Catlow, C.R.A., Potential Models for Ionic Oxides, J. Phys. C: Solid State Phys., 1985, vol. 18, pp. 1149-1161.
8. 2, J. Chem. Soc., Chem. Commun., 1984, pp. 1271-1273.
9. Gale, J.D., Catlow, C.R.A., and Mackrodt, W.C., Periodic Ab-initio Determination of Interatomic Potentials for Alumina, Model. Simul. Mater. Sci. Eng., 1992, vol. 1, no. 1, pp. 73-81.
10. Catlow, C.R.A., Point Defect and Electronic Properties of Uranium Dioxide, Proc. R. Soc. London, 1977, vol. A353, pp. 533-561.
11. Urusov, V.S., Energeticheskaya kristallokhimiya (Energy Crystal Chemistry), Moscow: Nauka, 1975.
12. Seitz, F., Sovremennaya teoriya tverdogo tela (Modern Solid State Theory), Moscow: GITTI, 1949.
13. Kitaigorodskii, A.I., Molekulyarnye kristally (Molecular Crystals), Moscow: Nauka, 1971.
14. Born, M. and Huang, K., Dynamical Theory of Crystal Lattices, Oxford: Oxford Univ. Press, 1954. Translated under the title Dinamicheskaya teoriya kristallicheskoi reshetki, Moscow: Inostrannaya Literatura, 1958.
15. Born, M. and Huang, K., Dynamical Theory of Crystal Lattices, Oxford: Oxford Univ. Press, 1954. Translated under the title Dinamicheskaya teoriya kristallicheskoi reshetki, Moscow: Inostrannaya Literatura, 1958.
16. Urusov, V.S., Crystal Chemical Factors Responsible for the Stability of Complex Minerals with Special Reference to Double Oxides and Double Salts, Geol. Geofiz., 1993, vol. 34, no. 12, pp. 92-99.
17. Dick, B.G. and Overhauser, A.W., Theory of the Dielectric Constants of Alkali Halide Crystals, Phys. Rev., 1958, vol. 112, pp. 90-113.
18. Jackson, M.D., Hemley, R.J., and Gordon, R.G., Recent Advances in Electron Gas Theory for Minerals, Trans. Am. Geophys. Union, 1985, vol. 68, pp. 357-363.
19. Gillespie, R.J. and Hargittai, I., The VSEPR Model of Molecular Geometry, Boston: Allyn and Bacon, 1990. Translated under the title Model'ottalkivaniya elektronnykh par valentnoi obolochki i stroenie molekul, Moscow: Mir, 1992.
20. Gillespie, R.J. and Hargittai, I., The VSEPR Model of Molecular Geometry, Boston: Allyn and Bacon, 1990. Translated under the title Model'ottalkivaniya elektronnykh par valentnoi obolochki i stroenie molekul, Moscow: Mir, 1992.
21. 4, Phys. Chem. Mineral., 1984, vol. 10, pp. 209-216.
22. Parker, S.C., Prediction of Mineral Crystal Structure, Solid State Ionics, 1983, vol. 8, pp. 179-186.
23. Urusov, V.S., Dubrovinskii, L.S., Vasserman, E.A., and Peremin, N.N., Simulation of the Structure and Elastic Properties of Oxides Such as Rutile by Lattice Energy Minimization, Kristallografiya, 1994, vol. 39, no. 3, pp. 446-456.
24. Gale, J.D., General Utility Lattice Program (GULP), London: Royal Institution and Imperial College, 1992-1994.
25. Pilati, T., Bianci, R., and Gramaccioli, C.M., Evaluation of Atomic Displacement Parameters by Lattice-Dynamical Calculations. Efficiency in Brillouin-Zone Sampling, Acta Crystallogr., Sect. A: Found. Crystallogr., 1990, vol. 46, pp. 485-489.
26. 4, Acta Crystallogr., Sect. B: Struct. Sci., 1990, vol. 46, pp. 301-311.
27. Belikov, B.P., Aleksandrov, K.S., and Ryzhova, T.V., Uprugie svoistva porodoobrazuyushchikh mineralov i gornykh porod (Elastic Properties of Rock-forming Minerals and Rocks), Moscow: Nauka, 1970.
28. Kieffer, S.W., Thermodynamics and Lattice Vibrations of Minerals: 1-3, Rev. Geophys. Space Phys., 1979, vol. 17, no. 1, pp. 1-19, 20-34, 35-39.
29. Kieffer, S.W., Thermodynamics and Lattice Vibrations of Minerals: 4, Rev. Geophys. Space Phys., 1980, vol. 18, no. 4, pp. 862-886.
30. Kieffer, S.W., Thermodynamics and Lattice Vibrations of Minerals: 5, Rev. Geophys. Space Phys., 1982, vol. 20, no. 4, pp. 827-849.
31. Agoshkov, V.M., Calculation of Thermodynamic Properties of Minerals as Deduced from Lattice Vibrations of Sililcates and Oxides, Geokhimiya, 1985, no. 10, pp. 1141-1454.
32. 5 Polymorphs, Rev. Mineral., 1990, vol. 22.
33. Ralph, R.L., Finger, L.W., Hasen, R.M., and Ghose, S., Compressibility and Crystal Structure of Andalusite at High Pressures, Am. Mineral., 1984, vol. 69, no. 5/6, pp. 513-519.
34. 5 Polymorphs, Am. Mineral., 1979, vol. 64, no. 5/6, pp. 573-586.
35. Belov, N.V., Struktura ionnykh kristallov i metallicheskikh faz (Structure of Ionic Crystals and Metallic Phases), Moscow: Akad. Nauk SSSR, 1947.
36. Grobety, B.H. and Veblen, D., HRTEM Study of Stacking Faults and Polytypism in Kyanite, Eur. J. Mineral., 1995, vol. 7, no. 4, pp. 807-818.
37. Vaughan, M.T. and Weidner, D.J., The Relationship of Elasticity and Crystal Structure of Andalusite and Sillimanite, Phys. Chem. Mineral., 1978, vol. 3, pp. 133-144.
38. Iishi, K., Salje, E., and Werneke, C., Phonon Spectra and Rigid-Ion Model Calculations of Andalusite, Phys. Chem. Mineral., 1979, vol. 4, pp. 173-188.
39. Salje, E. and Werneke, Ch., The Phase Equilibrium between Sillimanite and Andalusite as Determined from Lattice Vibrations, Contrib. Mineral. Petrol., 1982, vol. 79, pp. 56-67.
40. Zen, E-an, The Stability Relations of the Polymorphs of Aluminium Silicate: A Survey and Some Comments, Am. J. Sci., 1969, vol. 267, pp. 297-309.
41. Newton, R.C., Thermodynamic Modeling of Geological Materials: Minerals, Fluids and Melts, Carmichael, I.S.E. and Eugster, H.P., Eds., Washington, DC: Mineral. Soc. Am., 1987. Translated under the title Termodinamicheskoe modelirovanie v geologii: mineraly, flyuidy, rasplavy, Moscow: Mir, 1992.
42. Newton, R.C., Thermodynamic Modeling of Geological Materials: Minerals, Fluids and Melts, Carmichael, I.S.E. and Eugster, H.P., Eds., Washington, DC: Mineral. Soc. Am., 1987. Translated under the title Termodinamicheskoe modelirovanie v geologii: mineraly, flyuidy, rasplavy, Moscow: Mir, 1992.
43. 5 Triple Point, Am. Mineral., 1984, vol. 69, no. 3/4, pp. 298-306.
44. 5 Pascals) Pressure and at Higher Temperatures, U.S. Geological Survey Bulletin 2131, Washington, 1995.
45. 5 Phase Diagram, Am. Mineral., 1991, vol. 76, no. 9/10, pp. 1597-1613.
46. 5 Polymorphs, Am. Mineral., 1991, vol. 76, no. 3/4, pp. 677-680.
47. Holdaway, M.J. and Mukhopadhaya, B., A Reevaluation of the Stability Relatons of Andalusite - Thermochemical Data and Phase Diagram for the Aluminum Silicates, Am. Mineral., 1993, vol. 78, no. 3/4, pp. 298-315.
48. Olbricht, W., Chatterjee, N.D., and Miller, K., Bayes Estimation - a Novel Approach to Derivation of Internally Consistent Thermodynamic Data for Minerals, Their Uncertainties, and Correlations: 1. Theory, Phys. Chem. Mineral., 1994, vol. 21, no. 1/2, pp. 36-49.
49. 5, J. Am. Ceram. Soc., 1969, vol. 52, no. 5, pp. 287-288.
50. Liu, L.G., Disproportionation of Kyanite to Corundum Plus Stishovite at High Pressure and Temperature, Earth Planet. Sci. Lett., 1974, vol. 24, no. 2, pp. 224-228.
51. 5 as a Possible Host of Aluminium in the Lower Mantle, Nature, 1991, vol. 353, no. 6343, pp. 426-428.
52. Ahmed-Zaid, I. and Madon, M., Electron Microscopy of High-Pressure Phases Synthesized from Natural Garnets in a Diamond Anvil Cell: Implications for the Mineralogy of the Lower Mantle, Earth Planet. Sci. Lett., 1995, vol. 129, nos. 1-4, pp. 233-247.
53. 5 under the (P, T) Conditions of the Lower Mantle, European Union of Geoscience Conf. (EUG9), Strasbourg (France), 1997, Abstracts, no. 45/1, p. 13.
54. Kunz, M. and Armbruster, T., Applications and Limitations of the Ionic Potential Model with Empirically Derived Ion-Specific Repulsion Parameters, Acta Crystallogr., Sect. B: Struct. Sci., 1992, vol. 48, pp. 609-622.
55. Winkler, B., Dove, M.T., and Leslie, M., Static Lattice Energy Minimization and Lattice Dynamics Calculations on Aluminosilicate Minerals, Am. Mineral., 1991, vol. 76, no. 3/4, pp. 313-331.
56. Jones, I.L., Heine, V., Leslie, M., and Price, G.D., A New Approach to Simulating Disorder in Crystals, Phys. Chem. Mineral., 1990, vol. 17, pp. 238-245.
57. Bertram, U.C., Heine, V., Jones, I.L., and Price, G.D., A New Approach to Simulating Disorder in Crystals, Phys. Chem. Mineral., 1990, vol. 17, no. 4, pp. 326-333.
58. Eremin, N.N., Theoretical Modeling and High-Precision Experimental Study of Tin and Titanium Oxides and Silicates, Cand. Sci. (Chem.) Dissertation, Moscow: Vernadsky Inst. of Geochem. Analyt. Chem., Rus. Acad. Sci., 1996.
59. Winkler, B. and Buehrer, W., Lattice Dynamics of Andalusite: Prediction and Experiment, Phys. Chem. Mineral., 1990, vol. 17, no. 5, pp. 453-461.