The interplay between twinning and cation inversion in MgAl2O4-spinel: Implications for a nebular thermochronometer
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Venkateswara Rao Manga
Abstract
We report a first-principles-based thermodynamic investigation of the interplay between cation inversion and twinning in MgAl2O4 spinel (MAS). We examine the atomic-scale structure of (111) twins and characterize the local octahedral and tetrahedral distortions. We observe that the asymmetric nature of polyhedral distortions about the (111) twin plane causes anisotropy in cation inversion energies near the planar fault. The predicted enthalpies and entropies of inversion reveal that in comparison to the Kagome layer, the anti-site occupancies of Al and Mg, i.e., cation inversion, on the mixed-cation-layer near the twin boundary are more favorable and stable in the entire range of temperature of twin stability. Structurally, such a stable inversion is necessitated by the minimization in the polyhedral distortions, especially by the octahedral distortion, which exhibits a reduction of four orders of magnitude relative to the polyhedra with no inversion. The fundamental understanding obtained on the thermodynamics of the twin-cation inversion interplay in conjunction with the kinetics of inversion was used as a basis for developing a thermochronometer for deducing the temperature of twinning in MAS. This work serves as an important steppingstone for experimental characterization of MAS structures within a host of Earth and planetary materials. In the case of the latter, our results enable the use of planar faults, such as twins, as important markers for deducing the physical and chemical landscape that MAS experienced in its evolution and transport within the solar protoplanetary disk.
Acknowledments and Funders
Research supported by the NASA Emerging Worlds Program (NNX15AJ22G and 80NSSC19K0509). Resources supporting this work were provided by the NASA High-End Computing (HEC) Program through the NASA Advanced Supercomputing (NAS) Division at Ames Research Center. The authors also acknowledge the high-performance computing facility at the University of Arizona. The authors are thankful to Prajkta Mane for valuable discussions about twins in perovskite and spinel phases.
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Manuscript handled by Simon Redfern
References cited
Amelin, Y., Krot, A.N., Hutcheon, I.D., and Ulyanov, A.A. (2002) Lead isotopic ages of chondrules and calcium-aluminum-rich inclusions. Science, 297, 1678–1683.10.1126/science.1073950Suche in Google Scholar PubMed
Biagioni, C., and Pasero, M. (2014) The systematics of the spinel-type minerals: An overview. American Mineralogist, 99, 1254–1264.10.2138/am.2014.4816Suche in Google Scholar
Birch, F. (1947) Finite elastic strain of cubic crystals. Physical Review, 71, 809–824.10.1103/PhysRev.71.809Suche in Google Scholar
Birch, F. (1978) Finite strin isotherm and velocities for single-crystal and polycrystalline NaCl at high-pressures and 300 K. Journal of Geophysical Research, 83, 1257–1268.10.1029/JB083iB03p01257Suche in Google Scholar
Bosi, F., Skogby, H., Fregola, R., and Halenius, U. (2016) Crystal chemistry of spinels in the system MgAl2O4-MgV2O4-Mg2VO4. American Mineralogist, 101, 580–586.10.2138/am-2016-5508Suche in Google Scholar
Brearely, A.J., and Jones, R.H. (1998) Chondritic meteorites. In J.J. Papike, Ed., Planetary Materials, 36 (1), 3-01–3-398. Reviews in Mineralogy and Geochemistry, Mineralogical Society of America, Chantilly, Virginia.Suche in Google Scholar
Brownlee, D. (2014) The stardust mission: Analyzing samples from the edge of the solar system. Annual Review of Earth and Planetary Sciences, 42, 179–205.10.1146/annurev-earth-050212-124203Suche in Google Scholar
Ciesla, F.J. (2007) Outward transport of high-temperature materials around the midplane of the solar nebula. Science, 318, 613–615.10.1126/science.1147273Suche in Google Scholar PubMed
Ciesla, F.J. (2010) Dynamics of high-temperature materials delivered by jets to the outer solar nebula. Meteoritics & Planetary Science, 44, 1663–1673.10.1111/j.1945-5100.2009.tb01197.xSuche in Google Scholar
Connelly, J.N., Bizzarro, M., Krot, A.N., Nordlund, Å., Wielandt, D., and Ivanova, M.A. (2012) The absolute chronology and thermal processing of solids in the solar protoplanetary disk. Science, 338, 651–655.10.1126/science.1226919Suche in Google Scholar PubMed
Dugdale, J.S., and MacDonald, D.K.C. (1953) The thermal expansion of solids. Physical Review, 89, 832–648.10.1103/PhysRev.89.832Suche in Google Scholar
Ganesh, I. (2013) A review on magnesium aluminate (MgAl2O4) spinel: Synthesis, processing and applications. International Materials Reviews, 58, 63–112.10.1179/1743280412Y.0000000001Suche in Google Scholar
Goncalves-Ferreira, L., Redfern, S.A.T., Artacho, E., and Salje, E.K.H. (2008) Ferrielectric twin walls in CaTiO3. Physical Review Letters, 101, 097602.10.1103/PhysRevLett.101.097602Suche in Google Scholar
Harrison, R.J. (1997) Magnetic properties of the magnetite-spinel solid solution. Ph.D. thesis, University of Cambridge.Suche in Google Scholar
Hornstra, J. (1960) Dislocations, stacking faults and twins in the spinel structure. Journal of Physics and Chemistry of Solids, 15, 311–323.10.1016/0022-3697(60)90254-7Suche in Google Scholar
Kashii, N., Meakawa, H., and Hinatsu, Y. (1999) Dynamics of the cation mixing of MgAl2O4 and ZnAl2O4 spinel. Journal of the American Ceramic Society, 82(7), 1844–1848.10.1111/j.1151-2916.1999.tb02007.xSuche in Google Scholar
Kresse, G., and Furthmüller, J. (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review. B, Condensed Matter, 54, 11169–11186.10.1103/PhysRevB.54.11169Suche in Google Scholar PubMed
Krivanek, O.L., Chisholm, M.F., Nicolosi, V., Pennycook, T.J., Corbin, G.J., Dellby, N., Murfitt, M.F., Own, C.S., Szilagyi, Z.S., Oxley, M.P., and others (2010) Atom-by-atom structural and chemical analysis by annular dark-field electron microscopy. Nature, 464, 571–574.10.1038/nature08879Suche in Google Scholar PubMed
Ma, Y., and Liu, X. (2019) Kinetics and thermodynamics of Mg-Al disorder in MgAl2O4-spinel: A review. Molecules, 24, 1704–1725.10.3390/molecules24091704Suche in Google Scholar PubMed PubMed Central
MacPherson, G.J. (2014) Calcium–aluminum-rich inclusions in chondritic meteorites. In A.M. Davis, Ed., Meteorites and Cosmochemical Processes, Volume 1 of Treatise on Geochemistry (Second edition), p. 139–179. Elsevier.10.1016/B978-0-08-095975-7.00105-4Suche in Google Scholar
Méducin, F., Redfern, S.A.T., Le Godec, Y., Stone, H.J., Tucker, M.G., Dove, M.T., and Marshall, W.G. (2004) Study of cation order-disorder in MgAl2O4 spinel by in situ neutron diffraction up to 1600 K and 3.2 GPa. American Mineralogist, 89, 981–986.10.2138/am-2004-0708Suche in Google Scholar
Moruzzi, V.L, Janak, J.F., and Schwarz, K. (1988) Calculated thermal properties of metals. Physical Review B, 37, 790–799.10.1103/PhysRevB.37.790Suche in Google Scholar
Navrotsky, A., and Kleppa, O.J. (1967) The thermodynamics of cation distributions in simple spinels. Journal of Inorganic and Nuclear Chemistry, 29, 2701–2714.10.1016/0022-1902(67)80008-3Suche in Google Scholar
O’Keeffe, M., and Hyde, B.G. (1996) Crystal Structures I. Patterns and Symmetry, p. 453. Mineralogical Society of America, Chantilly, Virginia.Suche in Google Scholar
O’Neill, H. St.C., and Navrotsky, A. (1984) Cation distributions and thermodynamic properties of binary spinel solid solutions. American Mineralogist, 69, 733–753.Suche in Google Scholar
Parisi, F., Lenaz, D., Princivalle, F., and Sciascia, L. (2014) Ordering kinetics in synthetic Mg(Al,Fe3+)2O4 spinels: Quantitative elucidation of the whole Al-Mg-Fe partitioning, rate constants, activation energies. American Mineralogist, 99, 2203–2210.10.2138/am-2014-4853Suche in Google Scholar
Pennycook, S.J. (2017) The impact of STEM aberration correction on materials science. Ultramicroscopy, 180, 22–33.10.1016/j.ultramic.2017.03.020Suche in Google Scholar
Perdew, J.P., and Zunger, A. (1981) Self-interaction correction to density-functional approximations for many-electron systems. Physical Review B, 23, 5048–5079.10.1103/PhysRevB.23.5048Suche in Google Scholar
Perdew, J.P., Burke, K., and Ernzerhof, M. (1996) Generalized gradient approximation made simple. Physical Review Letters, 77, 3865–3868.10.1103/PhysRevLett.77.3865Suche in Google Scholar
Rasmussen, M.K., Foster, A.S., Hinnemann, B., Canova, F.F., Helveg, S., Mein-ander, K., Martin, N.M., Knudsen, J., Vlad, A., Lundgren, E., and others (2011) Stable cation inversion at the MgAl2O4 (100) surface. Physical Review Letters, 107, 036102.10.1103/PhysRevLett.107.036102Suche in Google Scholar
Redfern, S.A.T., Harrison, R.J., O’Neill, H.St.C., and Wood, D.R.R. (1999) Thermodynamics and kinetics of cation ordering in natural and synthetic Mg(Al,Fe3+)2O4 spinels from in situ high-temperature X-ray diffraction. American Mineralogist, 84, 299–310.10.2138/am-1999-0313Suche in Google Scholar
Slater, J.C. (1939) Introduction to Chemical Physics, 521 p. McGraw-Hill.Suche in Google Scholar
Stolper, E., and Paque, J.M. (1986) Crystallization sequences of Ca-Al-rich inclusions from Allende: The effects of cooling rate and maximum temperature. Geochimica et Cosmochimica Acta, 50, 1785–1806.10.1016/0016-7037(86)90139-0Suche in Google Scholar
Uberuaga, B.P., and Perriot, R. (2020) Spatially-varying inversion near grain boundaries in MgAl2O4 spinel. RSC Advances, 10, 11737–11742.10.1039/D0RA00700ESuche in Google Scholar
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- The effect of fluorine on reaction-rim growth dynamics in the ternary CaO-MgO-SiO2 system
- Seeing through metamorphic overprints in Archean granulites: Combined high-resolution thermometry and phase equilibrium modeling of the Lewisian Complex, Scotland
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- Solving the iron quantification problem in low-kV EPMA: An essential step toward improved analytical spatial resolution in electron probe microanalysis—Fe-sulfides
- Zircon geochronological and geochemical insights into pluton building and volcanic-hypabyssal-plutonic connections: Oki-Dōzen, Sea of Japan—A complex intraplate alkaline volcano
- Using cathodoluminescence to identify oscillatory zoning of perthitic K‑feldspar from the equigranular Toki granite
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- Helvine-danalite mineralogy of the Dulong Sn-Zn polymetallic deposit in southeast Yunnan, China
- Native gold enrichment process during growth of chalcopyrite-lined conduits within a modern hydrothermal chimney (Manus Basin, PNG)
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