Simultaneous calculation of chemical and isotope equilibria using the GEOCHEQ_isotope software: iron isotopes

Мұқаба

Дәйексөз келтіру

Толық мәтін

Ашық рұқсат Ашық рұқсат
Рұқсат жабық Рұқсат берілді
Рұқсат жабық Тек жазылушылар үшін

Аннотация

The GEOCHEQ_Isotope software package, previously developed to calculate chemical and isotopic equilibria of carbon and oxygen in hydrothermal and hydrogeochemical systems by Gibbs energy minimization, was extended to the simultaneous calculation of isotopic effects of carbon, oxygen, and iron (the main objective of the study). As for carbon and oxygen, the β-factor formalism was used to develop algorithms and database for the calculation of iron isotopic effects. According to the developed algorithm, the Gibbs energy G*(P,T) of formation of a rare isotopologue was calculated through the Gibbs energy of formation of the main isotopologue taking into account the value of 56Fe/54Fe β-factor of this substance and the mass ratio of 54Fe and 56Fe isotopes. The approximation of the isotope mixture ideality was used. The temperature dependence of the β-factor is unified in the form of a third order polynomial by inverse even degrees of absolute temperature. Based on a critical analysis of existing data on equilibrium isotopic factors obtained by different methods: elastic and inelastic γ-resonance scattering, isotope exchange experiments, and "first-principles" calculations, the main result was obtained: for the first time, an internally consistent database on iron β-factors of minerals and water complexes was developed. To develop such a database, minerals and water complexes were identified for which the estimates of equilibrium fractionation factors of iron isotopes obtained by different methods exist and coincide within the error of the methods: metallic iron (α-Fe), hematite, magnetite, siderite, pyrite, water complexes FeIII(H2O)6 3+ and FeII(H2O)6 2+. The values of β-factors of iron for these minerals and aqueous complexes, accepted as reference ones, formed the "mainstay" of the developed database. Considering that the equilibrium isotopic shifts of iron between minerals and water complexes within one method are estimated much more accurately than the corresponding β-factors, the database was harmonized by linking the lnβ values for minerals and water complexes to the reference lnβ values. Application of the GEOCHEQ_Isotope software package to the closed carbonaceous hydrothermal system H2O-CO2-Fe2O3-FeO-CaO (T = 200 °C, P = 16 ÷ 350 bar) showed the possibility of its use for calculation of changes in mineral composition and isotopic effects on oxygen, carbon, and iron.

Толық мәтін

Рұқсат жабық

Авторлар туралы

V. Polyakov

Vernadsky Institute of Geochemistry and Analytical Chemistry of the Russian Academy of Sciences

Хат алмасуға жауапты Автор.
Email: vpolyakov@mail.ru
Ресей, Kosygin st., 19, Moscow, 119991

M. Mironenko

Vernadsky Institute of Geochemistry and Analytical Chemistry of the Russian Academy of Sciences

Email: mironenko@geokhi.ru
Ресей, Kosygin st., 19, Moscow, 119991

M. Alenina

Vernadsky Institute of Geochemistry and Analytical Chemistry of the Russian Academy of Sciences

Email: vpolyakov@mail.ru
Ресей, Kosygin st., 19, Moscow, 119991

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2. Fig. 1. β-factors for metallic iron (α-Fe) obtained by different methods.

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3. Fig. 2. β-factors of iron for hematite obtained by different methods. The uncertainties correspond to the 1σ interval. The shaded area in the figure marks the values of β-factors that were calculated by the density functional method using different approximations.

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4. Fig. 3. β-factors of magnetite (a) and equilibrium fractionation factor of hematite-magnetite (b) determined by different methods. 1)according to (Polyakov et al., 2001; Polyakov et al., 2007) - hematite, (Mineev et al., 2007) - magnetite, Mössbauer spectroscopy; 2)according to (Dauphas et al., 2012, 2017) - hematite, JNGRR, (Mineev et al., 2007) - magnetite, Mössbauer spectroscopy; 3)according to (Blanchard et al., 2009) - hematite, first-principles calculation, (Mineev et al., 2007) - magnetite, Mössbauer spectroscopy; 4)according to (Polyakov et al., 2007) - hematite, Mössbauer spectroscopy, (Rabin et al., 2021) - magnetite, calculation from “first principles”; 5)according to (Dauphas et al., 2012, 2017) - hematite, JNGRR, (Rabin et al., 2021) - magnetite, calculation from “first principles”; 6)according to (Blanchard et al., 2009) - hematite, (Rabin et al., 2021) - magnetite, calculation from “first principles”; 7)according to (Frierdich et al., 2019) - hematite specific surface area 7 m2/g, (Frierdich et al., 2014b) - magnetite, Feaq 2+ isotopic mineral exchange; 8)according to (Frierdich et al., 2019) - hematite specific surface 32 m2/g, (Frierdich et al., 2014b) - magnetite, isotopic exchange of minerals with Feaq 2+; 9)according to (Frierdich et al., 2019) - hematite specific surface of 60 m2/g, (Frierdich et al., 2014b) - magnetite, isotopic exchange of minerals with Feaq 2+; 10)according to (Skulan et al., 2002) - isotopic exchange of hematite - Feaq 3+ , (Welch et al., 2003) - isotopic exchange of hematite Feaq 2+ - Feaq 3+ , (Frierdich et al., 2014b) - isotopic exchange of magnetite - Feaq 2+.

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5. Fig. 4. Equilibrium fractionation of iron isotopes between goethite and hematite. μ-getite - micron-sized goethite crystals; n-getite - nanosized goethite crystals.

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6. Fig. 5. Equilibrium fractionation between magnetite and divalent iron oxides according to GEOCHEQ_Isotope data.

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7. Fig. 6. Comparison of iron β-factors for fayalite and forsterite obtained by different methods. (a) Comparison of γ-resonance and calculated methods for estimating β-factors. (b) Comparison of the equilibrium isotopic shift between magnetite and fayalite obtained by different methods with isotopic exchange experiments.

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8. Fig. 7. Results of temperature shift (SOD) in Mössbauer spectra (a) and comparison of iron β-factors for aegirine calculated “from first principles” and determined from Mössbauer measurements (b). At temperatures higher than 200 K, the quantum additive in SOD becomes small and “jumps” in the temperature dependence of the quantum part of SOD are observed. This leads to an incorrect estimation of the Mössbauer temperature (see text), the results of which differ significantly: 539 K when using all six measurements and 479 K when using only three low-temperature measurements.The latter estimate leads to values of the iron β-factors for aegirine that agree with the results of first-principles calculations.

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9. Fig. 8. 56Fe/54Fe fractionation between ilmenite (a) and magnetite (b) and Fe2+-granate (almandine).

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10. Fig. 9. iron β-factors for pyrite measured by different methods.

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11. Fig. 10. Temperature dependences of iron β-factors for troilite and pyrrhotite.

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12. Fig. 11. Temperature dependences of iron β-factor for chalcopyrite obtained by different methods (a) and comparison of iron isotope fractionation between pyrite and chalcopyrite according to NNGR data with the results of isotope exchange experiment (b). The indicated errors correspond to the 1σ range.

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13. Fig. 12.Comparison of equilibrium iron isotope partition coefficients obtained in isotope exchange experiments with those calculated from β-factors included in the GEOCHEQ_Isotope database. (a) Between minerals and dissolved ferric oxide (Fe2+) iron in water. (b) Between hematite and oxide (Fe3+) iron dissolved in water. Equilibrium isotope fractionation data between aqueous Fe(III) and Fe(II) complexes are shown for comparison. The experimental errors shown correspond to the 1σ interval.

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14. Fig. 13: Pressure dependence of mole quantities of the main components of the hydrothermal system (a) and their isotopic effects of carbon (b), oxygen (c), and iron (d). T = 200С. In figure (a), the left axis refers only to the mole quantities of water (liquid and gas).

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