Ferrous iron diffusion in ferro-periclase across the spin transition

Earth and Planetary Science Letters

Volumn 302, Issue 3-4, 2011, Pages 393-402

  Ammann, M W ^a   Brodholt, J P ^a   Dobson, D P ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

DFT; Diffusion; Ferro periclase; Iron spin transition; Lower mantle

Indexed keywords

DFT; DIFFUSION RATE; DIFFUSIVITIES; EARTH'S LOWER MANTLE; EARTH'S MANTLE; FASTER RATES; FERROUS IRON; FIRST PRINCIPLE CALCULATIONS; HIGH PRESSURE; HIGH STRAINS; HUBBARD; IRON CONCENTRATIONS; LOWER MANTLE; ORDER OF MAGNITUDE; PERICLASE; PHYSICAL CONDITIONS; PRESSURE AND TEMPERATURE; SPIN TRANSITION; VACANCY CONCENTRATION;

DIFFUSION; MAGNESIUM; PEROVSKITE; VISCOSITY;

IRON;

CONCENTRATION (COMPOSITION); DIFFUSION; EARTH STRUCTURE; IRON; LOWER MANTLE; MAGNESIUM; PERICLASE; PEROVSKITE; RHEOLOGY;

EID: 79251596776     PISSN: 0012821X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.epsl.2010.12.031     Document Type: Article

References (67)

1. Alfè D. PHON: a program to calculate phonons using the small displacement method. Comput. Phys. Commun. 2009, 180:2622-2633.
2. Ammann M.W., Brodholt J.P., Dobson D.P. Simulating diffusion. Rev. Mineralog. Geochem. Theor. Comput. Meth. Miner. Phys. Appl. Geophys. 2010, 71:201-224.
3. Ammann M.W., Brodholt J.P., Wookey J., Dobson D.P. First-principles constraints on diffusion in lower-mantle minerals and a weak D" layer. Nature 2010, 466:462-465.
4. Auzende A.-L., Badro J., Ryerson F.J., Weber P.K., Fallon S.J., Addad A., Siebert J., Fiquet G. Elemt partitioning between magnesium silicate perovskite and ferro-periclase: new insights into bulk lower-mantle geochemistry. Earth Planet. Sci. Lett. 2008, 269:164-174.
5. Badro J., Fiquet G., Guyot F., Rueff J.-P., Struzhkin V.V., Vankó G., Monaco G. Iron partitioning in Earth's mantle: towards a deep lower mantle discontinuity. Science 2003, 300:789-791.
6. Badro J., Rueff J.-P., Vankó G., Monaco G., Fiquet G., Guyot F. Electronic transistions in perovskite: possible nonconvecting layers in the lower mantle. Science 2004, 305:383-386.
7. Blöchl P.E. Projector augmented-wave method. Phys. Rev. B 1994, 50:17953-17979.
8. Cococcioni M., de Gironcoli S. Linear response approach to the calculation of the effective interaction paramters in the LDA+U method. Phys. Rev. B 2005, 71(035105):1-16.
9. 3+ diffusion in periclase. Phys. Earth Planet. Inter. 2010, 180:159-171.
10. Crowhurst J.C., Brown J.M., Goncharov A.F., Jacobsen S.D. Elasticity of (Mg, Fe)O through the spin transition of iron in the lower mantle. Science 2008, 319:451-453.
11. Forte A.M., Mitrovica J.X. Deep-mantle high-viscosity flow and thermochenical structure inferred from seismic and geodynamic data. Nature 2001, 410:1049-1056.
12. Gordon R.S. Mass transport in the diffusional creep of ionic solids. J. Am. Ceram. Soc. 1973, 56:147-152.
13. Gordon R.S. Diffusional creep phenomena in polycrystalline oxides. Geophysical Monograph 1985, vol. 31. AGU. R.N. Schock (Ed.).
14. Gourdin W.H., Kingery W.D. The defect structure of MgO containing trivalent cation solutes: shell model calculations. J. Mater. Sci. 1979, 14:2053-2073.
15. Hager B.H., Richards M.A. Long-wavelength variations in Earth's geoid: physical models and dynamical implications. Philos. Trans. R. Soc. Lond. A 1989, 328:309-327.
16. Henkelman G., Uberuaga B.P., Jónsson H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 2000, 113:9901-9904.
17. 1-x)O, ferropericlase. Phys. Earth Planet. Inter. 2003, 139:21-34.
18. Irifune T., Shinmei T., McCammon C.A., Miyajima N., Rubie D.C., Frost D.J. Iron partitioning and density changes of pyrolite in Earth's loewr mantle. Science 2010, 327:193-195.
19. Ita J., Cohen R.E. Effects of pressure on diffusion and vacancy formation in MgO from nonempirical free-energy integrations. Phys. Rev. Lett. 1997, 79:3198-3201.
20. Ita J., Cohen R.E. Diffusion in MgO at high pressure: implications for lower mantle rheology. Geophys. Res. Lett. 1998, 25:1-4.
21. Ito Y., Toriumi M. Pressure effect of self-diffusion in periclase (MgO) by molecular dynamics. J. Geophys. Res. 2007, 112:1-7.
22. Karato S., Zhang S., Wenk H.R. Superplasticity in Earth's lower mantle: evidence from seismic anisotropy and rock physics. Science 1995, 270:458-461.
23. Kresse G., Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6:15-50.
24. Kresse G., Hafner J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 1993, 47:558-561.
25. -) model for the lower mantle. Earth Planet. Sci. Lett. 2006, 241:962-971.
26. Lidiard A.B. Impurity diffusion in crystals (mainly ionic crystals with the sodium chloride structure). Philos. Mag. 1955, 46:1218-1237.
27. Lidiard A.B. The influence of solutes on self-diffusion in metals. Philos. Mag. 1960, 5:1171-1180.
28. Lin J.-F., Heinz D.L., Mao H.-K., Hemley R.J., Devine J.M., Shen G. Stability of magnesiowüstite in Earth's lower mantle. Porc. Natl. Acad. Sci. USA 2002, 100:4405-4408.
29. Lin J.-F., Struzhkin V.V., Jacobsen S.D., Hu M.Y., Chow P., Kung J., Liu H., Mao H., Russell J.H. Spin transition of iron in magnesiowüstite in the Earth's lower mantle. Nature 2005, 436:377-380.
30. Lin J.-F., Vankó G., Jacobsen S.D., Iota V., Struzhkin V.V., Prakapenka V.B., Kuznetsov A., Yoo C.-S. Spin transition zone in Earth's lower mantle. Science 2007, 317:1740-1743.
31. Lin J.-F., Watson H., Vankó G., Alp E., Prakapenka V.B., Dera P., Struzhkin V.V., Kubo A., Zhao J., McCammon C., Evans W.J. Intermediate-spin ferrous iron in lowermost mantle post-perovskite and perovskite. Nat. Geosci. 2008, 1:688-691.
32. Mackwell S., Bystricky M., Sproni C. Fe-Mg interdiffusion in (Mg, Fe)O. Phys. Chem. Miner. 2005, 32:418-425.
33. Manning J. Correlation factors for impurity diffusion. bcc diamond, and fcc. Phys. Rev. 1964, 136:A1758-A1766.
34. Marquardt H., Speziale S., Reichmann H.J., Frost D.J., Schilling F.R., Garnero E.J. Elastic shear anisotropy of ferropericlase in Earth's lower mantle. Science 2009, 324:224-226.
35. Mattern E., Matas J., Ricard Y., Bass J. Lower mantle composition and temperature from mineral physisc and thermodynamic modelling. Geophys. J. Int. 2005, 160:973-990.
36. xO. Science 1993, 259:66-68.
37. Mitrovica J.X., Forte A.M. A new inference of mantle viscosity based upon joint inversion of convection and glacial isostatic adjustment data. Earth Planet. Sci. Lett. 2004, 225:177-189.
38. Monkhorst H.J., Pack J. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 23:5048-5192.
39. Narayan J., Washburn J. Self-diffusion in magnesium oxide. Acta Metall. 1973, 21:533-538.
40. Nataf H.-C., VanDecar J. Seismological detection of a mantle plume?. Nature 1993, 364:115-120.
41. Oganov A.R., Gillan M.J., Price G.D. Ab initio lattice dynamics and structural stability of MgO. J. Chem. Phys. 2003, 118:10174-10182.
42. Peltier W.R., Drummond R. Rheological stratification of the lithosphere: a direct inference based upon the geodetically observed pattern of the glacial isostatic adjustment of the North American continent. Geophys. Res. Lett. 2008, 35:1-5.
43. Perdew J.P., Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 1992, 45:13244-13249.
44. Ricard Y., Wuming B. Inferring the viscosity and the 3-D density structure of the mantle from geoid, topography and plate velocities. Geophys. J. Int. 1991, 105:561-571.
45. Sakaguchi I., Yurimoto H., Sueno S. Self-diffusion along dislocations in single-crystal MgO. Solid State Commun. 1992, 84:889-893.
46. Sakai T., Ohtani E., Terasaki H., Miyahara M., Nishijima M., Hirao N., Ohishi Y., Sata N. Fe-Mg partitioning between post-perovskite and ferro-periclase in the lowermost mantle. Phys. Chem. Miner. 2010, 37:487-496.
47. Sangster M.J.L., Stoneham A.M. Calculation of absolute diffusion rates in oxides. J. Phys. C Solid State Phys. 1984, 17:6093-6104.
48. Sempolinsky D.R., Kingery W.D. Ionic conductivity and magnesium vacancy mobility in magnesium oxide. J. Am. Ceramics Soc. 1980, 63:664-669.
49. Solomatov V.S., El-Khozondar R., Tikare V. Grain size in the lower mantle: constraints from numerical modeling of grain growth in two-phase systems. Phys. Earth Planet. Inter. 2002, 129:265-282.
50. Speziale S., Milner A., Lee V.E., Clark S.M., Pasternak M.P., Jenaloz R. Iron spin transition in Earth's mantle. Proc. Natl. Acad. Sci. USA 2005, 102:17918-17922.
51. Stacey F.D., Davis P.M. High pressure equations of state with applications to the lower mantle and core. Phys. Earth Planet. Inter. 2004, 142:137-184.
52. Steinberger B.M., Calderwood A.R. Models of large-scale viscous flow in the Earth's mantle with constraints from mineral physics and surface observations. Geophys. J. Int. 2006, 167:1461-1481.
53. Takeda Y.-T. Flow in rocks modelled as a multiphase continua: application to polymineral rocks. J. Struct. Geol. 1998, 20:1569-1578.
54. Tsuchiya T., Wentzcovitch R.M., da Silva C.R.S., de Gironcoli S. Spin transition in magnesiowüstite in Earth's lower mantle. Phys. Rev. Lett. 2006, 96(198501):1-4.
55. Van Orman J.A., Fei Y., Hauri E.H., Wang J. Diffusion in MgO at high pressures: constraints on deformation mechanisms and chemical transport at the core-mantle-boundary. Geophys. Res. Lett. 2003, 30(28):1-4.
56. Van Orman J.A., Li C., Crispin K.L. Aluminum diffusion and Al-vacancy association in periclase. Phys. Earth Planet. Inter. 2009, 172:34-42.
57. Vineyard G.H. Frequency factors and isotope effects in solid state rate processes. J. Phys. Chem. Solids 1957, 3:121-127.
58. Vocadlo L., Wall A., Parker S.C., Price G.D. Absolute ionic diffusion in MgO - computer calculations via lattice dynamics. Phys. Earth Planet. Inter. 1995, 88:193-210.
59. Voter A.F. Introduction to the Kinetic Monte Carlo Method 2005, Springer, NATO Publishing Unit.
60. Wentzcovitch R.M., Justo J.F., Wu Z., da Silva C.R.S., Yuen D.A., Kohlstedt D. Anomalous compressibility of ferropericlase throughout the iron spin cross-over. Proc. Natl. Acad. Sci. USA 2009, 106:8447-8452.
61. Wookey J., Kendall J.-M., Barruol G. Mid-mantle deformation inferred from seismic anisotropy. Nature 2002, 415:777-780.
62. Wuensch B.J., Steele W.C., Vasilos T. Cation self-diffusion in single-crystal MgO. J. Chem. Phys. 1973, 58:5258-5266.
63. Yamazaki D., Irifune T. Fe-Mg interdiffusion in magnesiowüstite up to 35GPa. Earth Planet. Sci. Lett. 2003, 216:301-311.
64. Yamazaki D., Karato S.-I. Some mineral physics constraints on the rheology and geothermal structure of Earth's lower mantle. Am. Mineralog. 2001, 86:185-391.
65. Yamazaki D., Yoshino T., Matsuzaki T., Katsura T., Yoneda A. Texture of (Mg, Fe)SiO3 perovskite and ferro-periclase aggregate: implications for rheology of the lower mantle. Phys. Earth Planet. Inter. 2009, 274:138-144.
66. Yang M.H., Flynn C.P. Intrinsic diffusion properties of an oxide: MgO. Phys. Rev. Lett. 1994, 13:1809-1812.
67. 2- diffusion in ultrapure MgO. J. Phys. Condens. Matter 1996, 8:L279-L283.