Structural properties of garnets under pressure: An ab initio study

Zeitschrift fur Kristallographie - New Crystal Structures

Volumn 214, Issue 12, 1999, Pages 808-819

  Akhmatskaya, E V ^a   Nobes, R ^a   Milman, V ^b   Winkler, B ^c  

^a Fujitsu Laboratories of Europe Ltd   (United Kingdom)

^b Molecular Simulations   (United Kingdom)

^c UNIVERSITY OF KIEL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001162342     PISSN: 14337266     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.1999.214.12.808     Document Type: Article

References (47)

1. Geller, S.: Crystal chemistry of the garnets. Z. Kristallogr. 125 (1967) 1-47.
2. Meagher. E. P.: Silicate garnets. In: Orthosilicates. (Ed. Ribbe, P. R(1982) 25-66.
3. Geiger, C. A.: An investigation of the microscopic structural and the macroscopic physicochemical properties of aluminosilicate garnets and their relationships. Habilitationsschrift, Kiel University (1996).
4. Menzer, G.: Die Kristallstruktur von Granal. Z. Kristallogr. 63 (1926) 157-158.
5. Zhang, L.; Ahsbans. H.; Kuloglu, A.: Hydrostatic compression and crystal structure of pyrope to 33 GPa. Phys. Chem. Miner. 25 (1998) 301-307.
6. Hazen, R. M., Finger. L. W.: Crystal structures and compressibilities of pyrope and grossular to 60 kbar. Am. Mineral. 63 (1978) 297-303.
7. Leger, J. M.: Redon, A. M.; Chateau. C.: Compressions of synthetic pyrope, spessartine and uvarovite garnets up to 25 GPa. Phys. Chem. Miner. 17 (1990) 161-167.
8. Takahashi, T.; Liu, L.: Compression of lerromagnesian garnets and the effect of solid solutions on the bulk modulus. J. Geophys. Res. 75 (1970) 5757-5766.
9. Born, L.; Zemann, J.: Gitterenergetische Berechnungen an Tonerde-Granaten. Acta Crystallogr. 16 (1963) 1064-1065.
10. Winkler, B.; Dove, M. T.; Leslie, M.: Static lattice energy minimization and lattice dynamics calculations on aluminosilicate minerals. Am. Mineral. 76 (1991) 313-331.
11. Artiolo, G.; Pavese, A.; Moze, O.: Dispersion relations of acoustic phonons in pyrope garnet: Relationship between vibrational properties and elastic constants. Am. Mineral. 81 (1996) 19-25.
12. Pavese, A.; Artiolo, G.; Moze, O.: Inelastic neutron scattering from pyrope powder: experimental data and theoretical calculations. Eur. J. Mineral. 10 (1998) 59-70.
13. D′Arco, P.; Fava, F. F.; Dovesi, R.; Saunders, V. R.: Structural and electronic properties of pyrope garnet (Mg-Al-Si.iOp): An ah initio study. J. Phys. 8 (1996) 8815-8828.
14. Catti, M.; Pavese, A.; Aprà, E.; Roetti, C.: Quantum-mechanical Haitree-Fock study of calcite (CaCO.O at variable pressure, and comparison with magnesite (MgCOi). Phys. Chem. Miner. 19 (1993) 472-479.
15. Cohen, R. E.; Mazin, I. I.; Isaak, D. G.: Magnetic collapse in transition metal oxides at high pressures: Implications for the Earth. Science 275 (1997) 654-657.
16. Mazin, I. I.; Fei, Y.; Downs, R.; Cohen, R.: Possible polytypism in FeO at high pressures. Am. Miner. 83 (1998) 451-457.
17. Shannon, R. D.: Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr. A32 (1976) 751-767.
18. Winter, M.: WebElements 2.0 (1998) (http://www.webelements.com/1.
19. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D.: Iterative minimization techniques for ab initio total energy calculations: Molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64 (1992) 1045-1097.
20. CASTEP program is developed and distributed by Molecular Simulations Inc., San Diego, CA.
21. White, J. A.; Bird, D. M.: Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total energy calculations. Phys. Rev. B50 (1994) 4954-4957.
22. Kleinman, L.; Bylander, D. M.: Efficacious form for model pseudopotenlials. Phys. Rev. Lett. 48 (1982) 1425-1428.
23. Lin, J. S.; Qteish, A.; Payne, M. C.; Heine, V.: Optimized and transferable nonlocal separable a I? initio pseudopotenlials. Phys. Rev. B47 (1993) 4174-4180.
24. Louie, S. G.; Froyen, S.; Cohen, M. L.: Non-linear ionic pseudopotentials in spin-density-functional calculations. Phys. Rev. B26 (1982) 1738-1742.
25. Monkhorst, H. J.; Pack, J. D.: Special points for Brillouin-zone integration. Phys. Rev. B13 (1976) 5188-5192.
26. Fischer, T. H.; Almlöf, J.: General methods for geometry and wave function optimization. J. Phys. Chem. 96 (1992) 9768-9774.
27. Pavese, A.; Artiolo, J.; Prencipe, M.: X-ray single-crystal diffraction study of pyrope in the temperature range 30-973 K. Am. Mineral. 80 (1995) 457-464.
28. Armbruster, T.; Geiger, C. A.; Lager, G. A.: Single-crystal X-ray structure study of synthetic pyrope almandine garnets at 100 and 293 K. Am. Mineral. 77 (1992) 512-521.
29. Novak, G. A.; Gibbs, G. V.: The crystal chemistry of the silicate garnets. Am. Mineral. 56 (1971) 791-825.
30. Meagher, E. P.: The crystal structures of pyrope and grossularite at elevated temperatures. Am. Mineral. 60 (1975) 218-228.
31. Prandl, W.: Verfeinerung der Kristallstruktur des Grossulars mit Neutronen- und Rohtgenstrahlbeugung. Z. Kristallogr. 123 (1966) 81-116.
32. Geiger, C. A.; Armbruster, T.: Mn-Al-Si.iOp spessartine and Mn-AloSi.-Oi: grossular garnet: structural, dynamic and thermodynamic properties. Am. Mineral. 82 (1997) 740-747.
33. Olijnik, H.; Paris, E.; Geiger, C. A.; Lager, G. A.: Compression-study of katoite and grossular garnet. J. Geophys. Kes. 96 (1991) 17313-17318.
34. Weaver, J. S.; Takahashi, T.; Bass, J.: Isothermal compression of grossular garnets to 250 kbar and the effect of calcium on the bulk modulus. J. Geophys. Res. 81 (1976) 2475-2482.
35. Bass, J. D.: Elasticity of grossular and spessarlite garnets by Brillouin spectroscopy. J. Geophys. Res. 94 (1989) 7621-76287
36. Halleck, P. M.: The compression and compressibility of grossular garnet: A comparison of X-ray and ultrasonic methods. PhD dissertation, University of Chicago, Illinois (1973).
37. Prandl, W.: Die magnetische Struktur und die A to inparameter des Almandins Al-Fe-SiOαh. Z. Kristallogr. 134 (1971) 333-343.
38. Oliveira, J. C. P., de Costa, M. I. da Schreiner, W. H.; Vasquez, A.: Magnetic properties of the natural pyrope-almandine garnets. J. Magnet. Mater. 79 (1989) 1-7.
39. Anovitz, L. M.; Essene, E. J.; Metz, G. W.; Bohlen, S. R.; Westrum, E. F.; Hemingway, B. S.: Heat capacity and phase equilibria of almandine, Fe-Al-S-O-. Geochim. Cosmochim. Acta 57 (1993) 4191-4204.
40. Sato, Y.; Akaogi, M.; Akimoto, S. I.: Hydrostatic compression of the synthetic garnets pyrope and almandine. J. Geophys. Kes. 83 (1978) 335.
41. Babuska, V.; Fiala, J.; Kumazawa, M.; Ohno, I.; Sumino, Y.: Elastic properties of garnet solid-solution series. Phys. Earth Planet. Inter. 16 (1978) 157-176.
42. Yagi, T.; Uchiyama, Y.; Akaogi, M.; Ito, E.: Isothermal compression curve of MgSiO} tetragonal garnet. Phys. Earth Planet. Inter. 74 (1992) 1-7.
43. Smith, G.; Langer, K.: High pressure spectra up to 120kbars of the synthetic garnet end members spessartine and almandine. Neues Jb. Miner. Monat. 12 (1983) 541-555.
44. Baur, W. H.: The geometry of polyhedral distortions. Predictive relationships for the phosphate group. Acta Crystallogr. B30 (1974) 1195-1215.
45. 4 units in crystals. Z. Kristallogr. 175 (1986) 43-59.
46. Hazen, R. M.; Down, R. T.; Conrad, P. G.; Finger, L. W.; Gasparik, T.: Comparative compressibilities of majorile-type garnets. Phys. Chem. Miner. 21 (1994) 344-349.
47. Downs, J. W.; Bukowinski, M. S. T.: Variationally induced breathing equations of state of pyrope, grossular, and majorite garnets. Geophys. Res. Lett. 24 (1997) 1959-1962.