Comparative analysis of nitrogen and carbon isotopic fractionation during diamond formation based on β-factor determination

Dmitrii P. Krylov

Research article

Geology

Comparative analysis of nitrogen and carbon isotopic fractionation during diamond formation based on β-factor determination

Authors:

Dmitrii P. Krylov

About authors

Ph.D., Dr.Sci. Leading Researcher Institute of Precambrian Geology and Geochronology RAS ▪ Orcid

Date submitted:

2024-03-11

Date accepted:

2024-09-24

Online publication date:

2024-12-06

Abstract

First quantitative estimates are presented for nitrogen isotopic fractionation during diamond crystallization with respect to nitrogen-bearing fluid components using quantum-mechanical (DFT) calculations on the defect (with the substitutional nitrogen) diamond lattice. Provided equilibrium isotopic fractionation, 15 N/ 14 N ratio decreases within the sequence of compounds NH 4 + > N 2 > (diamond, NH 3 ) > CH 3 N > CN − > NH 2 . At temperatures of 1,100 to 1,200 °C fractionation among diamond and fluid N-compounds are estimated at –2.23, –0.77, 0.01, 0.44, 1.31 and 2.85 ‰ and substantially (over 1 ‰) exceed the already available estimates based on the modeling diamond C-N bonds by analogy with HCN or CN – molecules. Depending on the dominant nitrogen and carbon substance in the mineral-forming fluid, diamond formation can be accompanied by different isotope compositional trends, as expressed either by zoned patterns within individual diamond grains or by isotopic d 15 N vs d 13 C covariations during successive crystallization. Provided the dominance of NH 3 component (the reduced conditions, high pressures and the cold geotherm) nitrogen isotope fractionation between diamond and fluid does not exceed 0.1-0.2 ‰ and the isotope shifts at temperature ca. 1100 °C Δ 15 N << Δ 13 C. In nitrogen depleted reduced mantle fluids possible existence of compounds with low heavy isotope affinity at temperature of diamond formation (especially NH 2 ) implies high isotope fractionation between diamond and the fluid and hence, evolved Δ 15 N/Δ 13 C ratios. Oxidized fluids dominated by CO 2 or CO 3 coupled with N 2 component are characterized by close to zero Δ 15 N/Δ 13 C ratios as inferred by prevailing carbon isotope fractionation with respect to nitrogen isotopes, the latter change considerably with nitrogen distribution coefficient among diamond and the growth media.

Keywords:

diamond isotope fractionation factors 15N/14N 13C/12C

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Comparative analysis of nitrogen and carbon isotopic fractionation during diamond formation based on β-factor determination

Abstract

References

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