A computer simulation study of the effect of pressure on Mg diffusion in forsterite

Physics of the Earth and Planetary Interiors

Volumn 172, Issue 1-2, 2009, Pages 13-19

  Béjina, Frédéric ^a   Blanchard, Marc ^b   Wright, Kate ^c   Price, G David ^d  

^a UNIVERSITÉ DE TOULOUSE   (France)

^b UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^c CURTIN UNIVERSITY   (Australia)

^d UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Activation volume; Computational modeling; Diffusion; Forsterite; Point defect

Indexed keywords

CODES (SYMBOLS); COMPUTER SIMULATION; DIFFUSION; MAGNESIUM; MAGNESIUM PRINTING PLATES; OLIVINE; POINT DEFECTS; SEMICONDUCTOR DOPING; VACANCIES;

AB INITIO; ACTIVATION VOLUME; ACTIVATION VOLUMES; COMPUTATIONAL MODELING; CRYSTALLOGRAPHIC AXIS; DEFECT FORMATIONS; DIFFUSION PATHS; EFFECT OF PRESSURES; FORMATION ENERGIES; FORSTERITE; MIGRATION ENERGIES; SADDLE POINTS; SIMULATION TECHNIQUES; SUPERCELL TECHNIQUES; VACANCY DIFFUSIONS; VACANCY MECHANISMS;

ACTIVATION ENERGY;

ACTIVATION ENERGY; COMPUTER SIMULATION; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; DIFFUSION; FORSTERITE; MAGNESIUM; PRESSURE EFFECT;

EID: 57349192465     PISSN: 00319201     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pepi.2008.04.008     Document Type: Article

References (53)

1. 4 (forsterite) at high temperature: a model case study for SIMS analyses on ceramic surfaces. Fresenius Z. Anal. Chem. 333 (1989) 383-385
2. Banerjee A., Adams N., Simons J., and Shepard R. Search for stationary points on surfaces. J. Phys. Chem. 89 1 (1985) 52-57
3. Béjina F., Jaoul O., and Liebermann R.C. Diffusion in minerals at high pressure: a review. Phys. Earth Planet. Inter. 139 (2003) 3-20
4. Bell, D.R., Rossman, G.R., Maldener, J., Endish, D., Rauch, F., 2003. Hydroxide in olivine: a quantitative determination of the absolute amount and calibration of the IR spectrum. J. Geophys. Res. 108, 2105, doi:10.1029/2001JB000679.
5. Braithwaite J.S., Sushko P., Wright K., and Catlow C.R.A. Hydrogen defects in forsterite: a test case for the embedded cluster method. J. Chem. Phys. 116 (2002) 2628-2635
6. Braithwaite, J.S., Wright, K., Catlow, C.R., 2003. A theoretical study of the energetics and IR frequencies of hydroxyl defects in forsterite. J. Geophys. Res. 108, 2284, doi:10.1029/2002JB002126.
7. 4) and implications for diffusion and creep. Am. Miner. 82 (1997) 1049-1053
8. Brodholt J., Patel A., and Refson K. An ab initio study of the compressional behavior of forsterite. Am. Miner. 81 (1996) 257-260
9. Brodholt J., and Refson K. An ab initio study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening. J. Geophys. Res. 105 B8 (2000) 18977-18982
10. Buening D.K., and Buseck P.R. Fe-Mg lattice diffusion in olivine. J. Geophys. Res. 78 29 (1973) 6852-6862
11. Catlow C.R.A. Point defect and electronic properties of uranium dioxide. Proc. R. Soc. London A353 (1977) 533-561
12. Chakraborty S. Rates and mechanisms of Fe-Mg interdiffusion in olivine at 980-1300°C. J. Geophys. Res. 102 B6 (1997) 12317-12331
13. 2. Phys. Chem. Miner. 21 (1994) 489-500
14. Chakraborty S., Knoche R., Schulze H., Rubie D.C., Dobson D., Ross N.L., and Angel R.J. Enhancement of cation diffusion rates across the 410-km discontinuity in Earth's mantle. Science 283 (1999) 362-365
15. Clark A.M., and Long J.V.P. The anisotropic diffusion of nickel in olivine. In: Sherwood J.N., Chadwick A.V., Muir W.M., and Swinton F.L. (Eds). Diffusion Processes, vol. 2 (1971), Gordon and Breach Science Publishers, London 511-521
16. Cygan R.T., and Lasaga A.C. Dielectric and polarization behavior of forsterite at elevated temperatures. Am. Miner. 71 (1986) 758-766
17. Dick B., and Overhauser A. Theory of the dielectric constants of alkali halide crystals. Phys. Rev. 112 (1958) 90-103
18. Dimanov A., and Ingrin J. Premelting and high-temperature diffusion of Ca in synthetic diopside: an increase of the cation mobility. Phys. Chem. Miner. 22 (1995) 437-442
19. Dohmen R., Becker H.-W., and Chakraborty S. Fe-Mg diffusion in olivine. I. Experimental determination between 700 and 1200° C as a function of composition, crystal orientation and oxygen fugacity. Phys. Chem. Miner. 6 34 (2007) 389-407
20. 4 polymorphs and chemical heterogeneity in the mantle transition zone. Nature 371 (1994) 693-695
21. 4 spinel (ringwoodite), β phase (wadsleyite), and olivine: implications for the electrical conductivity of the mantle. J. Geophys. Res. 105 1 (2000) 513-529
22. Farver J.R., Yund R.A., and Rubie D.C. Magnesium grain boundary diffusion in forsterite aggregates at 1000-1300° C and 0.1 MPa to 10 GPa. J. Geophys. Res. 99 B10 (1994) 19809-19819
23. Freer R. Diffusion in silicate minerals and glasses: a data digest and guide to the literature. Contrib. Mineral. Petrol. 76 (1981) 440-454
24. Gale J., and Rohl A.L. The General Utility Lattice Program (GULP). Mol. Simul. 29 5 (2003) 291-341
25. Gale J.D. GULP: a computer program for the symmetry-adapted simulation of solids. J. Chem. Soc., Faraday Trans. 93 4 (1997) 629-637
26. Hazen R.M. Effects of temperature and pressure on the crystal structure of forsterite. Am. Miner. 61 (1976) 1280-1293
27. Hier-Majumder, S., Anderson, I.M., Kohlstedt, D.L., 2005. Influence of protons on Fe/Mg interdiffusion in olivine. J. Geophys. Res. 110, B02202, doi:10.1029/2004jb003292.
28. 4 olivine. Phys. Earth Planet. Inter. 162 (2007) 186-198
29. Jaoul O., Bertran-Alvarez Y., Liebermann R.C., and Price G.D. Fe-Mg interdiffusion in olivine up to 9 GPa at T = 600-900°C; experimental data and comparison with defect calculations. Phys. Earth Planet. Inter. 89 (1995) 199-218
30. Jurewicz A.J.G., and Watson E.B. Cations in olivine. Part 2. Diffusion in olivine xenocrysts, with applications to petrology and mineral physics. Contrib. Mineral. Petrol. 99 (1988) 186-201
31. Koga, K., Hauri, E., Hirschmann, M., Bell, D., 2003. Hydrogen concentration analyses using SIMS and FTIR: comparison and calibration for nominally anhydrous minerals. Geochem. Geophys. Geosyst. 4, 1019, doi:10.1029/2002GC000378.
32. Leslie, M., 1981. The computer code CASCADE. SERC Daresbury Laboratory Report DL/SCI-TM31T.
33. Leslie M., and Gillan M.J. The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method. J. Phys. C: Solid State Phys. 18 (1985) 973-982
34. Lewis G. Interatomic potentials: derivation of parameters for binary oxides and their use in ternary oxides. Physica B 131 (1985) 114-118
35. Lewis G., and Catlow C.R.A. Potential models for ionic oxides. J. Phys. C: Solid State Phys. 18 (1985) 1149-1161
36. Misener D.J. Cationic diffusion in olivine to 1400° C and 35 kbar. In: Hofmann A.W., Giletti B.J., Yoder H.S., and Yund Jr. R.A. (Eds). Geochemical Transport and Kinetics (1974), Carnegie Institution of Washington 117-129
37. Morioka M. Cation diffusion in olivine. II. Ni-Mg, Mn-Mg, Mg and Ca. Geochim. Cosmochim. Acta 45 (1981) 1573-1580
38. Naughton J.J., and Fujikawa Y. Measurement of intergranular diffusion in a silicate system. Nature 184 (1959) 54-56
39. Paterson M.S. The determination of hydroxyl by infrared absorption in quartz, silicate glasses and similar materials. Bull. Mineral. 105 (1982) 20-29
40. Perdew J.P., and Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45 (1992) 13244-13249
41. 4 polymorphs. Phys. Chem. Miner. 15 (1987) 181-190
42. Price G.D., Parker S.C., and Leslie M. The lattice dynamics of forsterite. Min. Mag. 51 (1987) 157-170
43. 3+ into forsterite and wadsleyite. Am. Miner. 85 (2000) 1155-1158
44. 2. J. Chem. Soc., Chem. Commun. 19 (1984) 1271-1273
45. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys. Condens. Matter 14 (2002) 2717-2743
46. Shannon R., and Subramanian M. Dielectric constants of chrysoberyl, spinel, phenacite, and forsterite and the oxide additivity rule. Phys. Chem. Miner. 16 (1989) 747-751
47. Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41 (1990) 7892-7895
48. Vočadlo L., Wall A., Parker S.C., and Price G.D. Absolute ionic diffusion in MgO-computer calculations via lattice dynamics. Phys. Earth Planet. Inter. 88 (1995) 193-210
49. Walker, A.M., Woodley, S.M., Slater, B., Wright, K., 2009. A computational study of magnesium points defects and diffusion in forsterite. Phys. Earth Planet. Inter. 172, 20-27.
50. Walker A.M., Wright K., and Slater B. A computational study of oxygen diffusion in olivine. Phys. Chem. Miner. 20 (2003) 536-545
51. Wentzcovitch R.M., and Stixrude L. Crystal chemistry of forsterite: a first-principles study. Am. Miner. 82 (1997) 663-671
52. 3-δ. J. Chem. Phys. 119 (2003) 9737-9744
53. Wright K., and Catlow C.R.A. A computer simulation study of (OH) defects in olivine. Phys. Chem. Miner. 20 (1994) 515-518