Abstract
The 13C-18O bonds in carbonates are potential single-phase geo-thermometers. However, their theoretical distributions (noted as Δ47s) in CO2 degassed from calcite and aragonite with phosphoric acid are unclear. Thus, the isotope reactions of 13C-18O bonds on the growing surfaces of calcite (0001) and aragonite (001) planes were investigated using ab initio techniques. It was found that these reactions determined 13C-18O clumped isotope signatures in bulk calcite and aragonite minerals with novel Δ47 polynomials: and for temperatures ranging from 260 to 1500 K. These theoretical results were in good agreement with the experimental data. In addition, the influence of phosphoric acid on these polynomials was at the level of 0.01‰.
Highlights
Since first catching the attention of geochemists in 2004, the 13C-18O bonds in carbonates have become new geo-thermometers
Ghosh et al (2006) [3] and (2007) [4] studied multiply substituted carbonate isotopologues in calcite and aragonite minerals: Ca 12 C18 O 16 O2 + Ca 13 C16 O=3 Ca 13 C18 O 16 O2 + Ca 12 C16 O3 (2)
The optimized structures for the calcite and aragonite interfaces are in agreement with experimental observations
Summary
Since first catching the attention of geochemists in 2004, the 13C-18O bonds in carbonates have become new geo-thermometers. (2014) 13C-18O Bonds in Precipitated Calcite and Aragonite: An ab Initio Study. Is a geo-thermometer if the relative concentration of 13C18O16O in the CO2 Ghosh et al (2006) [3] and (2007) [4] studied multiply substituted carbonate isotopologues in calcite and aragonite minerals: Ca 12 C18 O 16 O2 + Ca 13 C16 O=3 Ca 13 C18 O 16 O2 + Ca 12 C16 O3 (2). By dissolving carbonates with phosphoric acid [5]-[8] and obtaining different ∆47 (CO2) values at specific temperatures. The authors suggested that the ∆47 value reflected the formation temperature T of carbonates and developed polynomials The authors suggested that the ∆47 value reflected the formation temperature T of carbonates and developed polynomials (e.g. ∆= 47 0.0592 ×106 ×T 2 − 0.02 in [3]) by fitting their experimental data.
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