D/H isotopic fractionation between brucite Mg(OH)2 and water from first-principles vibrational modeling
暂无分享,去创建一个
[1] M. Lazzeri,et al. Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen-phonon calculations , 2007 .
[2] M. Lazzeri,et al. Equilibrium isotopic fractionation in the kaolinite, quartz, water system: Prediction from first-principles density-functional theory , 2007 .
[3] D. Cole,et al. Pressure effects on the reduced partition function ratio for hydrogen isotopes in water , 2006 .
[4] B. Reynard,et al. High-pressure behavior of synthetic antigorite in the MgO-SiO2-H2O system from Raman spectroscopy , 2006 .
[5] B. Reynard,et al. Determination of trace element partition coefficients between water and minerals by high‐pressure and high‐temperature experiments: Leaching technique , 2005 .
[6] B. Reynard,et al. Boron isotopic fractionation between minerals and fluids: New insights from in situ high pressure-high temperature vibrational spectroscopic data , 2005 .
[7] R. Zeebe. Stable boron isotope fractionation between dissolved B(OH)3 and B(OH)4 , 2005 .
[8] F. Martín,et al. Refined relationship between the position of the fundamental OH stretching and the first overtones for clays , 2004 .
[9] L. Stixrude,et al. High-pressure proton disorder in brucite , 2004 .
[10] R. Orlando,et al. Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity , 2004 .
[11] B. Reynard,et al. High-pressure behaviour of serpentine minerals: a Raman spectroscopic study , 2004 .
[12] G. Rossman,et al. Theoretical estimates of equilibrium chromium-isotope fractionations , 2004 .
[13] D. Cole,et al. Experimental and theoretical study of pressure effects on hydrogen isotope fractionation in the system brucite-water at elevated temperatures , 2002 .
[14] Matthieu Verstraete,et al. First-principles computation of material properties: the ABINIT software project , 2002 .
[15] M. Lazzeri,et al. First-principles calculation of the infrared spectrum of hematite , 2002 .
[16] A. Marco Saitta,et al. First-principles modeling of the infrared spectrum of kaolinite , 2001 .
[17] E. D. Oliveira,et al. Infrared study and isotopic effect of magnesium hydroxide , 2001 .
[18] Stefano de Gironcoli,et al. Phonons and related crystal properties from density-functional perturbation theory , 2000, cond-mat/0012092.
[19] M. Parrinello,et al. PRESSURE-INDUCED FRUSTRATION AND DISORDER IN MG(OH)2 AND CA(OH)2 , 1999 .
[20] Yong‐Fei Zheng,et al. Experimental studies of oxygen and hydrogen isotope fractionations between precipitated brucite and water at low temperatures , 1999 .
[21] M. Scheffler,et al. Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory , 1998, cond-mat/9807418.
[22] Guo Jibao,et al. HYDROGEN ISOTOPE FRACTIONATION AND HYDROGEN DIFFUSION IN THE TOURMALINE-WATER SYSTEM , 1997 .
[23] T. Driesner. The Effect of Pressure on Deuterium-Hydrogen Fractionation in High-Temperature Water , 1997 .
[24] Xavier Gonze,et al. First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm , 1997 .
[25] Xavier Gonze,et al. Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory , 1997 .
[26] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[27] H. Lutz,et al. Near-infrared spectra of M(OH)Cl (M = Ca, Cd, Sr), Zn(OH)F, γ-Cd(OH)2, Sr(OH)2, and brucite-type hydroxides M(OH)2 (M = Mg, Ca, Mn, Fe, Co, Ni, Cd)☆ , 1996 .
[28] P. McMillan,et al. Thermodynamic properties and isotopic fractionation of calcite from vibrational spectroscopy of 18O-substituted calcite , 1996 .
[29] J. R. O'neil,et al. Hydrogen isotope exchange reactions between hydrous minerals and molecular hydrogen: I. A new approach for the determination of hydrogen isotope fractionation at moderate temperatures , 1996 .
[30] S. Hull,et al. Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: a powder neutron diffraction study , 1995 .
[31] J. Horita,et al. Liquid-vapor fractionation of oxygen and hydrogen isotopes of water from the freezing to the critical temperature , 1994 .
[32] K. Leinenweber,et al. Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to 9.3 GPa P = 9.3 GPa , 1994 .
[33] T. Arias,et al. Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .
[34] Martins,et al. Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.
[35] William H. Press,et al. Numerical recipes , 1990 .
[36] R. Harmon,et al. Experimental study of hydrogen-isotope exchange between aluminous chlorite and water and of hydrogen diffusion in chlorite , 1987 .
[37] S. Matsuo,et al. Hydrogen isotopic fractionation factor between brucite and water in the temperature range from 100° to 510° C , 1984 .
[38] R. Harmon,et al. Experimental hydrogen isotope studies; hydrogen isotope exchange between amphibole and water , 1984 .
[39] Susan Werner Kieffer,et al. Thermodynamics and lattice vibrations of minerals: 5. Applications to phase equilibria, isotopic fractionation, and high‐pressure thermodynamic properties , 1982 .
[40] T. Heaton,et al. Experimental hydrogen isotope studies—I. Systematics of hydrogen isotope fractionation in the systems epidote-H2O, zoisite-H2O and AlO(OH)-H2O , 1980 .
[41] Susan Werner Kieffer,et al. Thermodynamics and lattice vibrations of minerals: 1. Mineral heat capacities and their relationships to simple lattice vibrational models , 1979 .
[42] H. Sakai,et al. D/H fractionation factors between serpentine and water at 100° to 500°C and 2000 bar water pressure, and the D/H ratios of natural serpentines , 1978 .
[43] P. Richet,et al. A Review of Hydrogen, Carbon, Nitrogen, Oxygen, Sulphur, and Chlorine Stable Isotope Fractionation Among Gaseous Molecules , 1977 .
[44] S. Epstein,et al. Hydrogen isotope fractionation between OH-bearing minerals and water , 1976 .
[45] H. Monkhorst,et al. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .
[46] G. Wilkinson,et al. The polarized infra-red and Raman spectra of Mg(OH)2 and Ca(OH)2 , 1973 .
[47] H. Taylor,et al. Oxygen and hydrogen isotope studies of the serpentinization of ultramafic rocks in oceanic environments and continental ophiolite complexes , 1973 .
[48] J. Bigeleisen,et al. Calculation of Equilibrium Constants for Isotopic Exchange Reactions , 1947 .
[49] Gian-Marco Rignanese,et al. First-principle studies of the lattice dynamics of crystals, and related properties , 2005 .
[50] J. Birck. An Overview of Isotopic Anomalies in Extraterrestrial Materials and Their Nucleosynthetic Heritage , 2004 .
[51] E. Schauble. Applying Stable Isotope Fractionation Theory to New Systems , 2004 .
[52] J. Horita,et al. A new technique for determining equilibrium hydrogen isotope fractionation factors using the ion microprobe: application to the epidote-water system , 1999 .
[53] R. Clayton. High temperature isotope effects in the early solar system , 1986 .
[54] J. R. O'neil. Theoretical and experimental aspects of isotopic fractionation , 1986 .
[55] S. S. Mitra. Vibration Spectra of Solids , 1962 .
[56] H. Urey,et al. The thermodynamic properties of isotopic substances. , 1947, Journal of the Chemical Society.