Experimental calibration of the reduced partition function ratios of tetrahedrally coordinated silic

Zhang, Dongzhou; Chen, Ming; Dera, Przemyslaw K.; Eng, Peter J.

doi:10.1007/s00410-021-01820-6

Experimental calibration of the reduced partition function ratios of tetrahedrally coordinated silic

Journal Article · 01 August 2021 · Contrib. Mineral. Petr.

DOI:https://doi.org/10.1007/s00410-021-01820-6· OSTI ID:1814824

Zhang, Dongzhou; Chen, Ming; Dera, Przemyslaw K.; Eng, Peter J.

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: DOE - Office Of Science; DOE - OTHER; National Science Foundation (NSF)

OSTI ID:: 1814824

Journal Information:: Contrib. Mineral. Petr., Vol. 176

Country of Publication:: United States

Language:: ENGLISH

References (74)

Calculation of Equilibrium Constants for Isotopic Exchange Reactions Bigeleisen, Jacob; Mayer, Maria Goeppert The Journal of Chemical Physics, Vol. 15, Issue 5 https://doi.org/10.1063/1.1746492	journal	May 1947
Reduced partition function ratios of iron and oxygen in goethite Blanchard, M.; Dauphas, N.; Hu, M. Y. Geochimica et Cosmochimica Acta, Vol. 151 https://doi.org/10.1016/j.gca.2014.12.006	journal	February 2015
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Isotope tracers of core formation Bourdon, Bernard; Roskosz, Mathieu; Hin, Remco C. Earth-Science Reviews, Vol. 181 https://doi.org/10.1016/j.earscirev.2018.04.006	journal	June 2018
Intensity of diffracted intensities Brown, P. J.; Fox, A. G.; Maslen, E. N. International Tables for Crystallography, p. 554-595 https://doi.org/10.1107/97809553602060000600	book	October 2006
Pseudopotentials periodic table: From H to Pu Dal Corso, Andrea Computational Materials Science, Vol. 95 https://doi.org/10.1016/j.commatsci.2014.07.043	journal	December 2014
A general moment NRIXS approach to the determination of equilibrium Fe isotopic fractionation factors: Application to goethite and jarosite Dauphas, N.; Roskosz, M.; Alp, E. E. Geochimica et Cosmochimica Acta, Vol. 94 https://doi.org/10.1016/j.gca.2012.06.013	journal	October 2012
Magma redox and structural controls on iron isotope variations in Earth's mantle and crust Dauphas, N.; Roskosz, M.; Alp, E. E. Earth and Planetary Science Letters, Vol. 398 https://doi.org/10.1016/j.epsl.2014.04.033	journal	July 2014
Planetary and meteoritic Mg/Si and δ 30 Si variations inherited from solar nebula chemistry Dauphas, Nicolas; Poitrasson, Franck; Burkhardt, Christoph Earth and Planetary Science Letters, Vol. 427 https://doi.org/10.1016/j.epsl.2015.07.008	journal	October 2015
SciPhon : a data analysis software for nuclear resonant inelastic X-ray scattering with applications to Fe, Kr, Sn, Eu and Dy Dauphas, Nicolas; Hu, Michael Y.; Baker, Erik M. Journal of Synchrotron Radiation, Vol. 25, Issue 5 https://doi.org/10.1107/S1600577518009487	journal	August 2018
OLEX2 : a complete structure solution, refinement and analysis program Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J. Journal of Applied Crystallography, Vol. 42, Issue 2 https://doi.org/10.1107/S0021889808042726	journal	January 2009
The geochemistry of the stable isotopes of silicon Douthitt, C. B. Geochimica et Cosmochimica Acta, Vol. 46, Issue 8 https://doi.org/10.1016/0016-7037(82)90278-2	journal	August 1982
Atomic Motions in Molecular Crystals from Diffraction Measurements Dunitz, Jack D.; Maverick, Emily F.; Trueblood, Kenneth N. Angewandte Chemie International Edition in English, Vol. 27, Issue 7 https://doi.org/10.1002/anie.198808801	journal	July 1988
18O/16O, 30Si/28Si, D/H, and 13C/12C Studies of Lunar Rocks and Minerals Epstein, S.; Taylor, H. P. Science, Vol. 167, Issue 3918 https://doi.org/10.1126/science.167.3918.533	journal	January 1970
Silicon Isotope Evidence Against an Enstatite Chondrite Earth Fitoussi, C.; Bourdon, B. Science, Vol. 335, Issue 6075 https://doi.org/10.1126/science.1219509	journal	March 2012
Si isotope systematics of meteorites and terrestrial peridotites: implications for Mg/Si fractionation in the solar nebula and for Si in the Earth's core Fitoussi, Caroline; Bourdon, Bernard; Kleine, Thorsten Earth and Planetary Science Letters, Vol. 287, Issue 1-2 https://doi.org/10.1016/j.epsl.2009.07.038	journal	September 2009
Silicon in the Earth’s core Georg, R. Bastian; Halliday, Alex N.; Schauble, Edwin A. Nature, Vol. 447, Issue 7148 https://doi.org/10.1038/nature05927	journal	June 2007
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Thermodynamic properties and isotopic fractionation of calcite from vibrational spectroscopy of 18O-substituted calcite Gillet, Philippe; McMillan, Paul; Schott, Jacques Geochimica et Cosmochimica Acta, Vol. 60, Issue 18 https://doi.org/10.1016/0016-7037(96)00178-0	journal	September 1996
Silica Heaney, Peter J.; Prewitt, Charles T.; Gibbs, Gerald V. https://doi.org/10.1515/9781501509698	book	January 1994
Order and anti-order in olivine I: Structural response to temperature [Order and anti-order in olivine I: Structural response to temperature] Heinemann, Rolf; Kroll, Herbert; Kirfel, Armin European Journal of Mineralogy, Vol. 18, Issue 6 https://doi.org/10.1127/0935-1221/2006/0018-0673	journal	December 2006
Order and anti-order in olivine III: Variation of the cation distribution in the Fe,Mg olivine solid solution series with temperature and composition [Order and anti-order in olivine III: Variation of the cation distribution in the Fe,Mg olivine solid solution series with temperature and composition] Heinemann, Rolf; Kroll, Herbert; Kirfel, Armin European Journal of Mineralogy, Vol. 19, Issue 1 https://doi.org/10.1127/0935-1221/2007/0019-0015	journal	February 2007
Magnesium isotope evidence that accretional vapour loss shapes planetary compositions Hin, Remco C.; Coath, Christopher D.; Carter, Philip J. Nature, Vol. 549, Issue 7673 https://doi.org/10.1038/nature23899	journal	September 2017
A new route to charge distributions in ionic solids Hoppe, Rudolf; Voigt, Stephan; Glaum, Holger Journal of the Less Common Metals, Vol. 156, Issue 1-2 https://doi.org/10.1016/0022-5088(89)90411-6	journal	December 1989
Moments in nuclear resonant inelastic x-ray scattering and their applications Hu, Michael Y.; Toellner, Thomas S.; Dauphas, Nicolas Physical Review B, Vol. 87, Issue 6 https://doi.org/10.1103/PhysRevB.87.064301	journal	February 2013
First-principles calculations of equilibrium Mg isotope fractionations between garnet, clinopyroxene, orthopyroxene, and olivine: Implications for Mg isotope thermometry Huang, Fang; Chen, Lijuan; Wu, Zhongqing Earth and Planetary Science Letters, Vol. 367 https://doi.org/10.1016/j.epsl.2013.02.025	journal	April 2013
First-principles calculations of equilibrium silicon isotope fractionation among mantle minerals Huang, F.; Wu, Zhongqing; Huang, Shichun Geochimica et Cosmochimica Acta, Vol. 140 https://doi.org/10.1016/j.gca.2014.05.035	journal	September 2014
Thermal expansion of natural orthoenstatite to 1473 K [Thermal expansion of natural orthoenstatite to 1473 K] Jackson, Jennifer M.; Palko, James W.; Andrault, Denis European Journal of Mineralogy, Vol. 15, Issue 3 https://doi.org/10.1127/0935-1221/2003/0015-0469	journal	June 2003
Nuclear resonant X-ray spectroscopy of (Mg,Fe)SiO3 orthoenstatites [Nuclear resonant X-ray spectroscopy of (Mg,Fe)SiO3 orthoenstatites] Jackson, Jennifer M.; Hamecher, Emily A.; Sturhahn, Wolfgang European Journal of Mineralogy, Vol. 21, Issue 3 https://doi.org/10.1127/0935-1221/2009/0021-1932	journal	June 2009
The chemical composition of the Earth: Enstatite chondrite models Javoy, M.; Kaminski, E.; Guyot, F. Earth and Planetary Science Letters, Vol. 293, Issue 3-4 https://doi.org/10.1016/j.epsl.2010.02.033	journal	May 2010
Thermodynamics and lattice vibrations of minerals: 5. Applications to phase equilibria, isotopic fractionation, and high-pressure thermodynamic properties Kieffer, Susan Werner Reviews of Geophysics, Vol. 20, Issue 4 https://doi.org/10.1029/RG020i004p00827	journal	January 1982
An X-ray study of the temperature dependence of the quartz structure [An X-ray study of the temperature dependence of the quartz structure] Kihara, Kuniaki European Journal of Mineralogy, Vol. 2, Issue 1 https://doi.org/10.1127/ejm/2/1/0063	journal	March 1990
Stiffness, resilience, compressibility: Atomic scale force spectroscopy of biomolecules Leu, Bogdan M.; Sage, J. Timothy Hyperfine Interactions, Vol. 237, Issue 1 https://doi.org/10.1007/s10751-016-1275-8	journal	March 2016
Silicon isotope fractionation in silicate minerals: Insights from first-principles models of phyllosilicates, albite and pyrope Méheut, Merlin; Schauble, Edwin A. Geochimica et Cosmochimica Acta, Vol. 134 https://doi.org/10.1016/j.gca.2014.02.014	journal	June 2014
Equilibrium isotopic fractionation in the kaolinite, quartz, water system: Prediction from first-principles density-functional theory Méheut, Merlin; Lazzeri, Michele; Balan, Etienne Geochimica et Cosmochimica Acta, Vol. 71, Issue 13 https://doi.org/10.1016/j.gca.2007.04.012	journal	July 2007
Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study Méheut, Merlin; Lazzeri, Michele; Balan, Etienne Chemical Geology, Vol. 258, Issue 1-2 https://doi.org/10.1016/j.chemgeo.2008.06.051	journal	January 2009
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study Nakatsuka, A.; Shimokawa, M.; Nakayama, N. American Mineralogist, Vol. 96, Issue 10 https://doi.org/10.2138/am.2011.3714	journal	September 2011
Charge distribution as a tool to investigate structural details: meaning and application to pyroxenes Nespolo, Massimo; Ferraris, Giovanni; Ohashi, Haruo Acta Crystallographica Section B Structural Science, Vol. 55, Issue 6 https://doi.org/10.1107/S0108768199008708	journal	December 1999
Earth’s volatile contents established by melting and vaporization Norris, C. Ashley; Wood, Bernard J. Nature, Vol. 549, Issue 7673 https://doi.org/10.1038/nature23645	journal	September 2017
Some Useful Moment Results in Sampling Problems O’Neill, B. The American Statistician, Vol. 68, Issue 4 https://doi.org/10.1080/00031305.2014.966589	journal	October 2014
Low temperature X-ray investigation of structural distributions in myoglobin Parak, F.; Hartmann, H.; Aumann, K. D. European Biophysics Journal, Vol. 15, Issue 4 https://doi.org/10.1007/BF00577072	journal	January 1987
Protein structural dynamics as determined by Mössbauer spectroscopy Parak, Fritz; Heidemeier, Joachim; Nienhaus, Gerd U. Hyperfine Interactions, Vol. 40, Issue 1-4 https://doi.org/10.1007/BF02049086	journal	February 1988
The Principles Determining the Structure of Complex Ionic Crystals Pauling, Linus Journal of the American Chemical Society, Vol. 51, Issue 4 https://doi.org/10.1021/ja01379a006	journal	April 1929
X-ray single-crystal diffraction study of pyrope in the temperature range 30-973 K Pavese, A.; Artioli, G.; Prencipe, M. American Mineralogist, Vol. 80, Issue 5-6 https://doi.org/10.2138/am-1995-5-606	journal	June 1995
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Oxygen isotope fractionation factors involving cassiterite (SnO2): I. calculation of reduced partition function ratios from heat capacity and X-ray resonant studies Polyakov, V. B.; Mineev, S. D.; Clayton, R. N. Geochimica et Cosmochimica Acta, Vol. 69, Issue 5 https://doi.org/10.1016/j.gca.2004.08.034	journal	March 2005
On anharmonic and pressure corrections to the equilibrium isotopic constants for minerals Polyakov, Veniamin B. Geochimica et Cosmochimica Acta, Vol. 62, Issue 18 https://doi.org/10.1016/S0016-7037(98)00220-8	journal	September 1998
Equilibrium Iron Isotope Fractionation at Core-Mantle Boundary Conditions Polyakov, V. B. Science, Vol. 323, Issue 5916 https://doi.org/10.1126/science.1166329	journal	February 2009
The use of Mössbauer spectroscopy in stable isotope geochemistry Polyakov, Veniamin B.; Mineev, Sergey D. Geochimica et Cosmochimica Acta, Vol. 64, Issue 5 https://doi.org/10.1016/S0016-7037(99)00329-4	journal	March 2000
Equilibrium iron isotope fractionation factors of minerals: Reevaluation from the data of nuclear inelastic resonant X-ray scattering and Mössbauer spectroscopy Polyakov, V. B.; Clayton, R. N.; Horita, J. Geochimica et Cosmochimica Acta, Vol. 71, Issue 15 https://doi.org/10.1016/j.gca.2007.05.019	journal	August 2007
First-principles calculations of equilibrium fractionation of O and Si isotopes in quartz, albite, anorthite, and zircon Qin, Tian; Wu, Fei; Wu, Zhongqing Contributions to Mineralogy and Petrology, Vol. 171, Issue 11 https://doi.org/10.1007/s00410-016-1303-3	journal	October 2016
Silicon isotope fractionation during magmatic differentiation Savage, Paul S.; Georg, R. Bastian; Williams, Helen M. Geochimica et Cosmochimica Acta, Vol. 75, Issue 20 https://doi.org/10.1016/j.gca.2011.07.043	journal	October 2011
Theoretical estimates of equilibrium Fe-isotope fractionations from vibrational spectroscopy Schauble, E. A.; Rossman, G. R.; Taylor, H. P. Geochimica et Cosmochimica Acta, Vol. 65, Issue 15 https://doi.org/10.1016/S0016-7037(01)00600-7	journal	August 2001
Theoretical estimates of equilibrium chromium-isotope fractionations Schauble, Edwin; Rossman, George R.; Taylor, Hugh P. Chemical Geology, Vol. 205, Issue 1-2 https://doi.org/10.1016/j.chemgeo.2003.12.015	journal	April 2004
Applying Stable Isotope Fractionation Theory to New Systems Schauble, E. A. Reviews in Mineralogy and Geochemistry, Vol. 55, Issue 1 https://doi.org/10.2138/gsrmg.55.1.65	journal	January 2004
First-principles estimates of equilibrium magnesium isotope fractionation in silicate, oxide, carbonate and hexaaquamagnesium(2+) crystals Schauble, Edwin A. Geochimica et Cosmochimica Acta, Vol. 75, Issue 3 https://doi.org/10.1016/j.gca.2010.09.044	journal	February 2011
Theoretical estimates of equilibrium chlorine-isotope fractionations Schauble, Edwin A.; Rossman, George R.; Taylor, H. P. Geochimica et Cosmochimica Acta, Vol. 67, Issue 17 https://doi.org/10.1016/S0016-7037(02)01375-3	journal	September 2003
Can X-ray diffraction distinguish between protium and deuterium atoms? Seiler, Paul; Martinoni, Bruno; Dunitz, Jack D. Nature, Vol. 309, Issue 5967 https://doi.org/10.1038/309435a0	journal	May 1984
Experimentally determined Si isotope fractionation between silicate and Fe metal and implications for Earth's core formation Shahar, Anat; Ziegler, Karen; Young, Edward D. Earth and Planetary Science Letters, Vol. 288, Issue 1-2 https://doi.org/10.1016/j.epsl.2009.09.025	journal	October 2009
A short history of SHELX Sheldrick, George M. Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122 https://doi.org/10.1107/S0108767307043930	journal	December 2007
Resonance Absorption of Nuclear Gamma Rays and the Dynamics of Atomic Motions Singwi, K. S.; Sjölander, A. Physical Review, Vol. 120, Issue 4 https://doi.org/10.1103/PhysRev.120.1093	journal	November 1960
Oxygen and silicon isotope ratios of the Luna 20 soil Taylor, Hugh P.; Epstein, Samuel Geochimica et Cosmochimica Acta, Vol. 37, Issue 4 https://doi.org/10.1016/0016-7037(73)90204-4	journal	April 1973
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Atomic Dispacement Parameter Nomenclature. Report of a Subcommittee on Atomic Displacement Parameter Nomenclature Trueblood, K. N.; Bürgi, H. B.; Burzlaff, H. Acta Crystallographica Section A Foundations of Crystallography, Vol. 52, Issue 5 https://doi.org/10.1107/S0108767396005697	journal	September 1996
Fluid heterogeneity during granulite facies metamorphism in the Adirondacks: stable isotope evidence Valley, J. W.; O'Neil, James R. Contributions to Mineralogy and Petrology, Vol. 85, Issue 2 https://doi.org/10.1007/BF00371706	journal	February 1984
Fe-Mg order-disorder in orthopyroxenes Wang, Liping; Moon, Namdoo; Zhang, Youxue Geochimica et Cosmochimica Acta, Vol. 69, Issue 24 https://doi.org/10.1016/j.gca.2005.08.011	journal	December 2005
Structure refinement: some background theory and practical strategies Watkin, David Journal of Applied Crystallography, Vol. 41, Issue 3 https://doi.org/10.1107/S0021889808007279	journal	April 2008
Lattice dynamics of α -cristobalite and the Boson peak in silica glass Wehinger, Björn; Bosak, Alexeï; Refson, Keith Journal of Physics: Condensed Matter, Vol. 27, Issue 30 https://doi.org/10.1088/0953-8984/27/30/305401	journal	July 2015
The probability distribution of X-ray intensities Wilson, A. J. C. Acta Crystallographica, Vol. 2, Issue 5 https://doi.org/10.1107/S0365110X49000813	journal	October 1949
Isotope fractionation induced by phase transformation: First-principles investigation for Mg 2 SiO 4 Wu, Zhongqing; Huang, Fang; Huang, Shichun Earth and Planetary Science Letters, Vol. 409 https://doi.org/10.1016/j.epsl.2014.11.004	journal	January 2015
A transitional structural state and anomalous Fe-Mg order-disorder in Mg-rich orthopyroxene (Mg (sub 0.75) Fe (sub 0.25) ) ₂ Si ₂ O ₆ Yang, Hexiong; Ghose, Subrata American Mineralogist, Vol. 80, Issue 1-2 https://doi.org/10.2138/am-1995-1-202	journal	February 1995
How Soft Is a Protein? A Protein Dynamics Force Constant Measured by Neutron Scattering Zaccai, G. Science, Vol. 288, Issue 5471 https://doi.org/10.1126/science.288.5471.1604	journal	June 2000
Silicon isotope variations in the inner solar system: Implications for planetary formation, differentiation and composition Zambardi, Thomas; Poitrasson, Franck; Corgne, Alexandre Geochimica et Cosmochimica Acta, Vol. 121 https://doi.org/10.1016/j.gca.2013.06.040	journal	November 2013

Similar Records

Experimental quantification of vanadium partitioning between eclogitic minerals (garnet, clinopyroxene, rutile) and silicate melt as a function of temperature and oxygen fugacity

Journal Article · 2022 · Contributions to Mineralogy and Petrology · OSTI ID:1976628

Holycross, Megan; Cottrell, Elizabeth

Calculation of the lattice modes of the isotopic CO$sub 2$ molecules and their reduced partition function ratios

Journal Article · 1975 · J. Chem. Phys., v. 62, no. 6, pp. 2094-2097 · OSTI ID:4236607

Lee, M W

Pressure Effects on the Reduced Partition Function Ratio for Hydrogen Isotopes in Water

Journal Article · 2006 · Geochimica et Cosmochimica Acta · OSTI ID:1003122

Polyakov, Dr. V. B.; Horita, Juske; Cole, David R

Experimental calibration of the reduced partition function ratios of tetrahedrally coordinated silic

Citation Formats

References (74)

Similar Records

Related Subjects