D/H isotopic fractionation between brucite Mg(OH)2 and water from first-principles vibrational modeling

Chemical Geology

Volumn 262, Issue 3-4, 2009, Pages 159-168

  Reynard, Bruno ^a   Caracas, Razvan ^a  

^a UNIVERSITÉ DE LYON   (France)

Author keywords

Anharmonicity; Brucite; Density functional theory; Hydrogen isotopes; Hydrous minerals; Infrared; Isotopic fractionation; Raman

Indexed keywords

BRUCITE; EXPERIMENTAL MINERALOGY; EXPERIMENTAL STUDY; HIGH TEMPERATURE; HYDROGEN ISOTOPE; ISOTOPIC FRACTIONATION; LATTICE DYNAMICS; MODELING; P-T CONDITIONS; PARTITIONING; PRESSURE EFFECT; SUBSTITUTION; TEMPERATURE EFFECT; THEORETICAL STUDY; VIBRATION; WATER;

EID: 67349192988     PISSN: 00092541     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemgeo.2009.01.007     Document Type: Article

References (60)

1. Auzende A.L., Daniel I., Reynard B., Lemaire C., and Guyot F. High-pressure behaviour of serpentine minerals: a Raman spectroscopic study. Physics and Chemistry of Minerals 31 (2004) 269-277
2. Balan E., Saitta A.M., Mauri F., and Calas G. First-principles modeling of the infrared spectrum of kaolinite. American Mineralogist 86 (2001) 1321-1330
3. Balan E., Marco Saitta A., Mauri F., Lemaire C., and Guyot F. First-principles calculation of the infrared spectrum of lizardite. American Mineralogist 87 (2002) 1286-1290
4. Balan E., Lazzeri M., Delattre S., Meheut M., Refson K., and Winkler B. Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen-phonon calculations. Physics and Chemistry of Minerals 34 (2007) 621-625
5. Baroni S., de Gironcoli S., Dal Corso A., and Giannozzi P. Phonons and related crystal properties from density-functional perturbation theory. Reviews of Modern Physics 73 2 (2001) 515-562
6. Bigeleisen J., and Mayer M.G. Calculation of equilibrium constant for isotopic exchange reactions. Journal of Chemical Physics 15 (1947) 261-267
7. Birck J.L. An overview of isotopic anomalies in extraterrestrial materials and their nucleosynthetic heritage, geochemistry of non-traditional stable isotopes. Reviews in Mineralogy & Geochemistry (2004) 25-64
8. Blamart D., Pichavant M., and Sheppard S.M.F. Experimental-determination of the D/H isotopic fractionation between tourmaline and water at 600, 500-degrees-C and 3-Kbar. Comptes Rendus De L Academie Des Sciences Serie Ii 308 1 (1989) 39-44
9. 2, to 11 GPa: a powder neutron diffraction study. Physics and Chemistry of Minerals 22 3 (1995) 200-206
10. Chacko T., Riciputi L.R., Cole D.R., and Horita J. A new technique for determining equilibrium hydrogen isotope fractionation factors using the ion microprobe: application to the epidote-water system. Geochimica Et Cosmochimica Acta 63 1 (1999) 1-10
11. Clayton R.N. High temperature isotope effects in the early solar system. In: Valley J.W., Taylor H.P., and O'Neil J.R. (Eds). Stable isotopes in high temperature geological processes. Reviews in Mineralogy (1986), Mineralgical Society of America, Washington 129-140
12. Dawson P., Hadfield C.D., and Wilikinson G.R. The polarized infrared and Raman spectra of Mg(OH)2 and Ca(OH)2. Journal of Physics and Chemistry of Solids 34 (1973) 1217-1225
13. de Oliveira E.F., and Hase Y. Infrared study and isotopic effect of magnesium hydroxide. Vibrational Spectroscopy 25 (2001) 53-56
14. Driesner T. The effect of pressure on deuterium-hydrogen fractionation in high-temperature water. Science 277 (1997) 791-794
15. Fuchs M., and Scheffler M. Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. Computer Physics Communications 119 (1999) 67-98
16. Gillet P., McMillan P., Schott J., Badro J., and Grzechnik A. Thermodynamic properties and isotopic fractionation of calcite from vibrational spectroscopy of O-18-substituted calcite. Geochimica Et Cosmochimica Acta 60 18 (1996) 3471-3485
17. Gonze X. First-principles responses of solids to atomic displacements and homogeneous electric fields: implementation of a conjugate-gradient algorithm. Physical Review B 55 16 (1997) 10337-10354
18. Gonze X., and Lee C. Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory. Physical Review B 55 16 (1997) 10355-10368
19. Gonze X., et al. First-principles computation of material properties: the ABINIT software project. Computational Materials Science 25 3 (2002) 478-492
20. Gonze X., Rignanese G.M., and Caracas R. First-principle studies of the lattice dynamics of crystals, and related properties. Zeitschrift Fur Kristallographie 220 5-6 (2005) 458-472
21. 2O. Geochimica Et Cosmochimica Acta 44 2 (1980) 353-364
22. Graham C.M., Harmon R.S., and Sheppard S.M.F. Experimental hydrogen isotope studies - hydrogen isotope exchange between amphibole and water. American Mineralogist 69 1-2 (1984) 128-138
23. Graham C.M., Viglino J.A., and Harmon R.S. Experimental-study of hydrogen-isotope exchange between aluminous chlorite and water and of hydrogen diffusion in chlorite. American Mineralogist 72 5-6 (1987) 566-579
24. Guo J.B., and Qian Y.Q. Hydrogen isotope fractionation and hydrogen diffusion in the tourmaline-water system. Geochimica Et Cosmochimica Acta 61 21 (1997) 4679-4688
25. Horita J., and Wesolowski D.J. Liquid-vapor fractionation of oxygen and hydrogen isotopes of water from the freezing to the critical-temperature. Geochimica Et Cosmochimica Acta 58 16 (1994) 3425-3437
26. Horita J., Cole D.R., Polyakov V.B., and Driesner T. Experimental and theoretical study of pressure effects on hydrogen isotope fractionation in the system brucite-water at elevated temperatures. Geochimica et Cosmochimica Acta 66 (2002) 3769-3788
27. Kakihana H., and Kotaka M. Equilibrium constants for boron isotope-exchange reactions. Bulletin of the Research Laboratory for Nuclear Reactors 2 (1977) 1-11
28. Kieffer S.W. Thermodynamics and lattice vibrations of minerals. 1. Minerals heat capacities and their relationship to simple lattice vibrational modes. Reviews of Geophysics and Space Physics 17 (1979) 1-19
29. Kieffer S.W. Thermodynamics and lattice-vibrations of minerals.5. Applications to phase-equilibria, isotopic fractionation, and high-pressure thermodynamic properties. Reviews of Geophysics 20 4 (1982) 827-849
30. Koga K.T., Daniel I., and Reynard B. Determination of trace element partition coefficients between water and minerals by high-pressure and high-temperature experiments: leaching technique. Geochemistry Geophysics Geosystems 6 (2005)
31. Levine I.N. Quantum Chemistry. 5th edition (2000), Prentice Hall, New Jersey 739 pp.
32. Méheut M., Lazzeri M., Balan E., and Mauri F. Equilibrium isotopic fractionation in the kaolinite, quartz, water system: prediction from first-principles density-functional theory. Geochimica and Cosmochimica Acta 71 (2007) 3170-3181
33. Mitra S.S. Vibration spectra of solids. Solid State Physics-Advances in Research and Applications 13 (1962) 1-80
34. Monkhorst H.J., and Pack J.D. Special points for Brillouin-zone integrations. Physical Review B 13 (1976) 5188-5192
35. Mookherjee M., and Stixrude L. High-pressure proton disorder in brucite. American Mineralogist 91 (2006) 127-134
36. O'Neil J.R. Theoretical and experimental aspects of isotopic fractionation. In: Valley J.W., Taylor H.P., and O'Neil J.R. (Eds). Stable isotopes in high temperature geological processes. Reviews in Mineralogy (1986), Mineralgical Society of America, Washington 1-40
37. Parise J.B., Leinenweber K., Weidner D.J., Tan K., and Von Dreele R.B. Pressure-induced H bonding: neutron diffraction study of brucite, Mg(OD)2, to 9.3 GPa. American Mineralogist 79 (1994) 193-196
38. Pascale F., Tosoni S., Zicovich-Wilson C., Ugliengo P., Orlando R., and Dovesi R. Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity. Chemical Physics Letters 396 4-6 (2004) 308-315
39. Payne M., Teter M., Allan D.C., Arias T.A., and Joannopoulos J. Iterative minimization techniques for ab initio total-energy calculations, molecular dynamics and conjugate gradients. Reviews of Modern Physics 64 (1992) 1045-1097
40. Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters 77 (1996) 3865-3868
41. Petit S., Decarreau A., Martin F., and Buchet R. Refined relationship between the position of the fundamental OH stretching and the first overtones for clays. Physics and Chemistry of Minerals 31 (2004) 585-592
42. Polyakov V.B., Horita J., and Cole D.R. Pressure effects on the reduced partition function ratio for hydrogen isotopes in water. Geochimica Cosmochimica Acta 70 (2006) 1904-1913
43. Press W.H., Flannery B.P., Teukolsky S.A., and Vetterling W.T. Numerical Recipes. The Art of Scientific Computing (FORTRAN Version) (1989), Cambridge University Press, Cambridge
44. 2. Physical Review Letters 83 (1999) 2222-2225
45. 2O system from Raman spectroscopy. American Mineralogist 91 2-3 (2006) 459-462
46. Richet P., Bottinga Y., and Javoy M. Review of hydrogen, carbon, nitrogen, oxygen, sulfur, and chlorine stable isotope fractionation among gaseous molecules. Annual Review of Earth and Planetary Sciences 5 (1977) 65-110
47. Saccocia P.J., Seewald J.S., and Shanks W.C. Hydrogen and oxygen isotope fractionation between brucite and aqueous NaCl solutions from 250 to 450 degrees C. Geochimica Et Cosmochimica Acta 62 3 (1998) 485-492
48. Sakai H., and Tsutsumi M. D-H fractionation factors between serpentine and water at 100-degrees-C to 500-degrees-C and 2000 bar water-pressure, and D-H ratios of natural serpentines. Earth and Planetary Science Letters 40 2 (1978) 231-242
49. Sanchez-Valle C., Reynard B., Daniel I., Lecuyer C., Martinez I., and Chervin J.C. Boron isotopic fractionation between minerals and fluids: new insights from in situ high pressure-high temperature vibrational spectroscopic data. Geochimica Et Cosmochimica Acta 69 17 (2005) 4301-4313
50. Satake H., and Matsuo S. Hydrogen isotopic fractionation factor between brucite and water in the temperature-range from 100-degrees-C to 510-degrees-C. Contributions to Mineralogy and Petrology 86 1 (1984) 19-24
51. Schauble E.A. Applying stable isotope fractionation theory to new systems, geochemistry of non-traditional stable isotopes. Reviews in Mineralogy & Geochemistry (2004) 65-111
52. Schauble E., Rossman G.R., and Taylor H.P. Theoretical estimates of equilibrium chromium-isotope fractionations. Chemical Geology 205 1-2 (2004) 99-114
53. Suzuoki T., and Epstein S. Hydrogen isotope fractionation between OH-bearing minerals and water. Geochimica Et Cosmochimica Acta 40 10 (1976) 1229-1240
54. Trouiller N., and Martins J. Efficient pseudopotentials for plane-wave calculations. Physical Review B 43 (1992) 1993-2006
55. Urey H.C. The thermodynamic properties of isotopic substances. Journal of the Chemical Society (1947) 562-581 (MAY)
56. Vennemann T.W., and O'Neil J.R. Hydrogen isotope exchange reactions between hydrous minerals and molecular hydrogen.1. A new approach for the determination of hydrogen isotope fractionation at moderate temperatures. Geochimica Et Cosmochimica Acta 60 13 (1996) 2437-2451
57. Wenner D.B., and Taylor H.P. Oxygen and hydrogen isotope studies of serpentinization of ultramafic rocks in oceanic environments and continental ophiolite complexes. American Journal of Science 273 3 (1973) 207-239
58. 2 (M = Mg, Ca, Mn, Fe, Co, Ni, Cd). Spectrochimica Acta, A 52 (1996) 1507-1513
59. Xu B.L., and Zheng Y.F. Experimental studies of oxygen and hydrogen isotope fractionations between precipitated brucite and water at low temperatures. Geochimica et Cosmochimica Acta 63 (1999) 2009-2018
60. -. Geochimica Cosmochimica Acta 69 (2005) 2753-2766