Acknowledgement
이 연구는 2020년도 강원대학교 대학회계 연구비를 지원받았으며, 컴퓨터 계산은 KISTI 슈퍼컴퓨터 자원(KSC-2020-CRE-0050)을 일부 사용하였다. 손상보 학생은 한국연구재단의 박사과정생 연구장려금 지원사업(2019R1A6A3A13096456)의 지원을 받았다. 원고에 대한 유익한 조언을 주신 익명의 심사위원 두 분에게 감사드린다.
References
- Alvarez, C.C., Quitte, G., Schott, J. and Oelkers, E.H., 2020, Experimental determination of Ni isotope fractionation during Ni adsorption from an aqueous fluid onto calcite surfaces. Geochimica et Cosmochimica Acta, 273, 26-36. https://doi.org/10.1016/j.gca.2020.01.010
- Alvarez, C.C., Quitte, G., Schott, J. and Oelkers, E.H., 2021, Nickel isotope fractionation as a function of carbonate growth rate during Ni coprecipitation with calcite. Geochimica et Cosmochimica Acta, 299, 184-198. https://doi.org/10.1016/j.gca.2021.02.019
- Barker, S., Cacho, I., Benway, H. and Tachikawa, K., 2005, Planktonic foraminiferal Mg/Ca as a proxy for past oceanic temperatures: A methodological overview and data compilation for the Last Glacial Maximum. Quaternary Science Reviews, 24, 821-834. https://doi.org/10.1016/j.quascirev.2004.07.016
- Blochl, P.E., 1994, Projector augmented-wave method. Physical Review B, 50, 17953. https://doi.org/10.1103/PhysRevB.50.17953
- Bostrom, D., 1987, Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid solutions. American Mineralogist, 72, 965-972.
- Catti, M., Ferraris, G., Hull, S. and Pavese, A., 1995, Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: a powder neutron diffraction study. Physics and Chemistry of Minerals, 22, 200-206. https://doi.org/10.1007/BF00202300
- Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J., Probert, M.J., Refson, K. and Payne, M.C., 2005, First principles methods using CASTEP. Zeitschrift Fur Kristallographie, 220, 567-570.
- Cusack, M., Perez-Huerta, A., Janousch, M. and Finch, A. A., 2008, Magnesium in the lattice of calcite-shelled brachiopods. Chemical Geology, 257, 59-64. https://doi.org/10.1016/j.chemgeo.2008.08.007
- De Groot, F.M.F., 2007, Novel Techniques and Approaches to Unravel the Nature of X-Ray Absorption Spectra. AIP Conference Proceedings, 882, 37-43.
- Dong, S. and Wasylenki, L.E., 2016, Zinc isotope fractionation during adsorption to calcite at high and low ionic strength. Chemical Geology, 447, 70-78. https://doi.org/10.1016/j.chemgeo.2016.10.031
- Dzikowski, T.J., Groat, L.A. and Grew, E.S., 2007, The geometric effects of VFe2+ for VMg substitution on the crystal structures of the grandidierite-ominelite series. American Mineralogist, 92, 863-872. https://doi.org/10.2138/am.2007.2275
- Finch, A.A. and Allison, N., 2007, Coordination of Sr and Mg in calcite and aragonite. Mineralogical Magazine, 71, 539-552. https://doi.org/10.1180/minmag.2007.071.5.539
- Finch, A.A. and Allison, N., 2008, Mg structural state in coral aragonite and implications for the paleoenvironmental proxy. Geophysical Research Letters, 35, L08704. https://doi.org/10.1029/2008GL033543
- Fink, J., 1992, Transmission electron energy-loss spectroscopy. Unoccupied Electronic States (eds. Fuggle, J. C., Inglesfield, J. E.), Springer-Verlag, 203-241.
- Foster, L.C., Finch, A.A., Allison, N., Andersson, C. and Clarke, L.J., 2008, Mg in aragonitic bivalve shells: Seasonal variations and mode of incorporation in Arctica islandica. Chemical Geology, 254, 113-119. https://doi.org/10.1016/j.chemgeo.2008.06.007
- Fukushi, K., Suzuki, Y., Kawano, J., Ohno, T., Ogawa, M., Yaji, T. and Takahashi, Y., 2017, Speciation of magnesium in monohydrocalcite: XANES, ab initio and geochemical modeling. Geochimica et Cosmochimica Acta, 213, 457-474. https://doi.org/10.1016/j.gca.2017.06.040
- Gaetani, G.A. and Cohen, A.L., 2006, Element partitioning during precipitation of aragonite from seawater: A framework for understanding paleoproxies. Geochimica et Cosmochimica Acta, 70, 4617-4634. https://doi.org/10.1016/j.gca.2006.07.008
- Gao, S.P., Pickard, C.J., Perlov, A. and Milman, V., 2009, Core-level spectroscopy calculation and the plane wave pseudopotential method. Journal of Physics Condensed Matter, 21, 104203. https://doi.org/10.1088/0953-8984/21/10/104203
- Hazen, R.M., 1976, Effects of temperature and pressure on the cell dimension and X-ray temperature factors of periclase. American Mineralogist, 61, 266-271.
- Hoppe, R., 1979, Effective coordination numbers (ECoN) and mean fictive ionic radii (MEFIR). Zeitschrift Fur Kristallographie-Crystalline Materials, 150, 23-52. https://doi.org/10.1524/zkri.1979.150.14.23
- Hugh-Jones, D.A. and Angel, R.J., 1994, A compressional study of MgSiO3 orthoenstatite up to 8.5 GPa. American Mineralogist, 79, 405-410.
- Ildefonse, P., Calas, G., Flank, A.M. and Lagarde, P., 1995, Low Z elements (Mg, Al, and Si) K-edge X-ray absorption spectroscopy in minerals and disordered systems. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 97, 172-175.
- Lear, C.H., Elderfield, H. and Wilson, P.A., 2000, Cenozoic Deep-Sea Temperatures and Global from Mg/Ca in Benthic Foraminiferal Calcite. Science, 287, 269-272. https://doi.org/10.1126/science.287.5451.269
- Levien, L. and Prewitt, C.T., 1981, High-pressure structural study of diopside. American Mineralogist, 66, 315-323.
- Li, D., Peng, M. and Murata, T., 1999, Coordination and local structure of magnesium in silicate minerals and glasses: Mg K-edge XANES study. The Canadian Mineralogist, 37, 199-206.
- Little, S.H., Sherman, D.M., Vance, D. and Hein, J.R., 2014, Molecular controls on Cu and Zn isotopic fractionation in Fe-Mn crusts. Earth and Planetary Science Letters, 396, 213-222. https://doi.org/10.1016/j.epsl.2014.04.021
- Mizoguchi, T., Tanaka, I., Gao, S.P. and Pickard, C.J., 2009, First-principles calculation of spectral features, chemical shift and absolute threshold of ELNES and XANES using a plane wave pseudopotential method. Journal of Physics Condensed Matter, 21, 104204. https://doi.org/10.1088/0953-8984/21/10/104204
- Monkhorst, H. and Pack, J., 1976, Special points for Brillouin zone integrations. Physical Review B, 13, 5188-5192. https://doi.org/10.1103/PhysRevB.13.5188
- Pavese, A., Artioli, G. and Prencipe, M., 1995, X-ray single-crystal diffraction study of pyrope in the temperature range 30-973 K. American Mineralogist, 80, 457-464. https://doi.org/10.2138/am-1995-5-606
- Perdew, J., Burke, K. and Ernzerhof, M., 1996, Generalized Gradient Approximation Made Simple. Physical Review Letters, 77, 3865-3868. https://doi.org/10.1103/PhysRevLett.77.3865
- Pickard, C.J., 1997, Ab Initio Electron Energy Loss Spectroscopy, Ph.D. dissertation, University of Cambridge, 151p.
- Redfern, S.A., Harrison, R.J., O'Neill, H.S.C. and Wood, D. R., 1999, Thermodynamics and kinetics of cation ordering in MgAl2O4 spinel up to 1600 ℃ from in situ neutron diffraction. American Mineralogist, 84, 299-310. https://doi.org/10.2138/am-1999-0313
- Saenger, C. and Wang, Z., 2014, Magnesium isotope fractionation in biogenic and abiogenic carbonates: Implications for paleoenvironmental proxies. Quaternary Science Reviews, 90, 1-21. https://doi.org/10.1016/j.quascirev.2014.01.014
- Son, S., Li, W., Lee, J.Y. and Kwon, K.D., 2020, On the coordination of Mg2+ in aragonite: Ab-initio absorption spectroscopy and isotope fractionation study. Geochimica et Cosmochimica Acta, 286, 324-335. https://doi.org/10.1016/j.gca.2020.07.023
- Staroverov, V.N., Scuseria, G.E., Tao, J. and Perdew, J.P., 2004, Tests of a ladder of density functionals for bulk solids and surfaces. Physical Review B-Condensed Matter and Materials Physics, 69, 1-11.
- Tipper, E.T., Galy, A., Gaillardet, J., Bickle, M.J., Elderfield, H. and Carder, E.A., 2006, The magnesium isotope budget of the modern ocean: Constraints from riverine magnesium isotope ratios. Earth and Planetary Science Letters, 250, 241-253. https://doi.org/10.1016/j.epsl.2006.07.037
- Trcera, N., Cabaret, D., Rossano, S., Farges, F., Flank, A. M. and Lagarde, P., 2009, Experimental and theoretical study of the structural environment of magnesium in minerals and silicate glasses using X-ray absorption near-edge structure. Physics and Chemistry of Minerals, 36, 241-257. https://doi.org/10.1007/s00269-008-0273-z
- Vanderbilt, D., 1990, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Physical Review B, 41, 7892-7895. https://doi.org/10.1103/PhysRevB.41.7892
- Yamamoto, T., 2008, Assignment of pre-edge peaks in K edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole?. X-Ray Spectrometry: An International Journal, 37, 572-584. https://doi.org/10.1002/xrs.1103
- Yoshimura, T., Tamenori, Y., Iwasaki, N., Hasegawa, H., Suzuki, A. and Kawahata, H., 2013, Magnesium K-edge XANES spectroscopy of geological standards. Journal of Synchrotron Radiation, 20, 734-740. https://doi.org/10.1107/S0909049513016099
- Yoshimura, T., Tamenori, Y., Takahashi, O., Nguyen, L.T., Hasegawa, H., Iwasaki, N. and Kawahata, H., 2015, Mg coordination in biogenic carbonates constrained by theoretical and experimental XANES. Earth and Planetary Science Letters, 421, 68-74. https://doi.org/10.1016/j.epsl.2015.03.048