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Experimental calibration of the reduced partition function ratios of tetrahedrally coordinated silicon from the Debye–Waller factors


We present a new force constants approach that combines experimental and theoretical data to constrain the reduced partition function ratio (\(\beta\)-factor) of tetrahedrally coordinated silicon (\(^{IV}\)Si) in the crust and upper mantle minerals. Our approach extends the experiment-based general moment approach, which relies on nuclear resonant scattering and is only applicable to Mössbauer-active elements, to Mössbauer-inactive elements such as Si. We determine the resilience of \(^{IV}\)Si from the Debye–Waller factor, which is derived from the temperature dependence of single crystal X-ray diffraction data, and calculate the stiffness of \(^{IV}\)Si from the density-functional theory results. The relationship between the resilience the stiffness is calibrated, and we have used an experimentally measurable parameter, the effective coordination number of the \(\hbox {SiO}_4\) tetrahedron, to correct the stiffness. The correction is most pronounced for pyroxenes (\(\sim 2\%\)). The corrected stiffness is used to calculate the equilibrium isotope fractionation \(\beta\)-factor of each mineral, and the \(\alpha\)-factors is calculated by taking the ratio of \(\beta\)-factors of different minerals. We calculate the ln\(\alpha _{Si30/28}\) between minerals that contains \(\hbox {SiO}_4\) tetrahedra, and our results are consistent with DFT calculations and mass spectrometry results. Our results suggest that the Si isotopic equilibrium temperature between cristobalite and pyroxene in lunar basalt was underestimated by \(\sim\)250 \(^\circ\)C, and the pyroxene sample in IL-14 marble is in equilibrium with \(\beta\)-quartz.

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This work was performed at GeoSoilEnviroCARS (Sector 13), Partnership for Extreme Crystallography program (PX2), Advanced Photon Source (APS), and Argonne National Laboratory. GeoSoilEnviroCARS is supported by the National Science Foundation-Earth Sciences (EAR-1634415) and Department of Energy-Geosciences (DE-FG02-94ER14466). PX2 program is supported by COMPRES under NSF Cooperative Agreement EAR-1661511. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-C02-6CH11357. DZ acknowledges Dr. Merlin Méheut for kindly sending data from his paper. We thank the reviewers for their constructive comments, which help to improve this manuscript.

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Zhang, D., Chen, M., Dera, P.K. et al. Experimental calibration of the reduced partition function ratios of tetrahedrally coordinated silicon from the Debye–Waller factors. Contrib Mineral Petrol 176, 66 (2021).

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  • Silicon
  • Isotope fractionation
  • Crystallography
  • X-ray diffraction