Abstract
We have investigated the phase transition in SiC between the zinc-blende and rock-salt structures at high pressure and temperature in a laser-heated diamond-anvil cell. Results demonstrate that the transition occurs at 74 GPa and 2100 K with a 21% density increase, reflecting the coordination number rising from four to six. In addition, our ab initio calculations show that the boundary has a negative Clapeyron slope of −4.0 MPa/K at 2000 K. The experimentally determined phase boundary is located between those predicted by GGA and B3LYP functional. This transition may take place inside carbon-rich extrasolar planets, forming a boundary with a large density jump. Since SiC is rigid and highly thermally conductive, thermal convection in an SiC-dominant layer is not likely to occur. Nevertheless, the convection may be possible if planet interiors include both silicon carbide and silicate, and in this case the phase transition could affect the style of thermal convection.
Acknowledgments
We thank Y. Nakajima and R. Sinmyo for their support and advice during high-pressure experiments. Synchrotron XRD measurements were made at BL10XU, SPring-8 (proposals 2015A0080 and 2015B0080). Comments from two anonymous reviewers were valuable to improve the manuscript.
References cited
Baroni, S., de Gironcoli, S., Dal Corso, A., and Giannozzi, P. (2001) Phonons and related crystal properties from density-functional perturbation theory. Reviews of Modern Physics, 73, 515.10.1103/RevModPhys.73.515Search in Google Scholar
Blige, M., Kart, S.Ö., Kart, H.H., and Cagin, T. (2008) B3–B1 phase transition and pressure dependence of elastic properties of ZnS. Materials Chemistry and Physics, 111, 559–564.10.1016/j.matchemphys.2008.05.012Search in Google Scholar
Bond, J.C., O’Brien, D.P., and Lauretta, D.S. (2010) The compositional diversity of extrasolar terrestrial planets: I. in-situ simulations. The Astrophysical Journal, 715, 1050–1070.10.1088/0004-637X/715/2/1050Search in Google Scholar
Catti, M. (2001) Orthorhombic intermediate state in the zinc blende to rocksalt transformation path of SiC at high pressure. Physical Review Letters, 87, 035504.10.1103/PhysRevLett.87.035504Search in Google Scholar PubMed
Chang, K.J., and Cohen, M.L. (1987) Ab initio pseudopotential study of structural and high-pressure properties of SiC. Physical Review B, 35, 8196.10.1103/PhysRevB.35.8196Search in Google Scholar PubMed
Durandurdu, M. (2004) Pressure-induced phase transition of SiC. Journal of Physics Condensed Matter, 16, 4411–4417.10.1088/0953-8984/16/25/002Search in Google Scholar
Fei, Y., Ricolleau, A., Frank, M., Mibe, K., Shen, G., and Prakapenka, V. (2007) Toward an internally consistent pressure scale. Proceedings of the National Academy of Sciences, 104, 9182–9186.10.1073/pnas.0609013104Search in Google Scholar PubMed PubMed Central
Giannozzi, P., de Gironcoli, S., Pavone, P., and Baroni, S. (1991) Ab initio calculation of phonon dispersions in semiconductors. Physical Review B, 43, 7231.10.1103/PhysRevB.43.7231Search in Google Scholar
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., and Dabo, I. (2009) Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics Condensed Matter, 21, 395502.10.1088/0953-8984/21/39/395502Search in Google Scholar PubMed
Haines, J., Léger, J.M., and Bocquillon, G. (2001) Synthesis and design of superhard materials. Annual Review of Materials Research, 31, 1–23.10.1146/annurev.matsci.31.1.1Search in Google Scholar
Hofmeister, A.M. (1999) Mantle values of thermal conductivity and the geotherm from phonon lifetimes. Science, 283, 1699–1706.10.1126/science.283.5408.1699Search in Google Scholar PubMed
Karch, K., Bechstedt, F., Pavone, P., and Stauch, D. (1996) Pressure-dependent properties of SiC polytypes. Physical Review B, 53, 13400–13413.10.1103/PhysRevB.53.13400Search in Google Scholar
Madhusudhan, N., Lee, K.K.M., and Mousis, O. (2012) A possible carbon-rich interior in super-Earth 55 Cancri e. The Astrophysical Journal Letters, 759, L40.10.1088/2041-8205/759/2/L40Search in Google Scholar
Onodera, A. (1969a) High pressure transition in cadmium selenide. The Review of Physical Chemistry of Japan, 39, 65–77.Search in Google Scholar
Onodera, A. (1969b) High pressure transition in cadmium telluride. The Review of Physical Chemistry of Japan, 39, 78–92.Search in Google Scholar
Ozawa, H., Hirose, K., Yonemitsu, K., and Ohishi, Y. (2016) High-pressure melting experiments on Fe–Si alloys and implications for silicon as a light element in the core. Earth and Planetary Science Letters, 456, 47–54.10.1016/j.epsl.2016.08.042Search 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, 5048.10.1103/PhysRevB.23.5048Search in Google Scholar
Perdew, J.P., Burke, K., and Ernzerhof, M. (1996) Generalized gradient approximation made simple. Physical Review Letters, 77, 3865. Erratum Physical Review Letters, 78, 1396 (1997).10.1103/PhysRevLett.77.3865Search in Google Scholar PubMed
Sahariah, M.B., and Ghosh, S. (2010) Dynamical stability and phase transition of BeO under pressure. Journal of Applied Physics, 107, 083520.10.1063/1.3359706Search in Google Scholar
Sarasamak, K., Kulkarin, A.J., Zhou, M., and Limpijumnong, S. (2008) Stability of wurtzite, unbuckled wurtzite, and rocksalt phases of SiC, GaN, InN, ZnO, and CdSe under loading of different triaxialities. Physical Review B, 77, 02414.10.1103/PhysRevB.77.024104Search in Google Scholar
Sata, N., Shen, G., Rivera, M.L., and Sutton, S.R. (2002) Pressure-volume equation of state of the high pressure B2 phase of NaCl. Physical Review B, 65, 104114.10.1103/PhysRevB.65.104114Search in Google Scholar
Sata, N., Hirose, K., Shen, G., Ohishi, Y., and Hirao, N. (2010) Compression of FeSi, Fe3C, Fe0.95O, and FeS under the core pressure and implication for light element in the Earth’s core. Journal of Geophysical Research, 115, B09204.10.1029/2009JB006975Search in Google Scholar
Sekine, T., and Kobayashi, T. (1997) Shock compression of 6H polytype SiC to 160 GPa. Physical Review B, 55, 8034.10.1103/PhysRevB.55.8034Search in Google Scholar
Seto, Y., Nishio-Hamane, D., Nagai, T., and Sata, N. (2010) Development of a software suite on X-ray diffraction experiments. The Review of High Pressure Science and Technology, 20, 269–276.10.4131/jshpreview.20.269Search in Google Scholar
Vanderbilt, D. (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Physical Review B, 41, R7892.10.1103/PhysRevB.41.7892Search in Google Scholar
Wallace, D. (1972) Thermodynamics of Crystals. Wiley.10.1119/1.1987046Search in Google Scholar
Wilson, H.F., and Militzer, B. (2014) Interior phase transformations and mass-radius relationships of silicon-carbon planets. The Astrophysical Journal, 793, 34.10.1088/0004-637X/793/1/34Search in Google Scholar
Yamazaki, D., and Karato, S. (2001) Some mineral physics constraints on the rhelogy and geothermal structure of Earth’s lower mantle. American Mineralogist, 86, 385–391.10.2138/am-2001-0401Search in Google Scholar
Yoshida, M., Onodera, A., Ueno, M., Takemura, K., and Shimomura, O. (1993) Pressure-induced phase transition in SiC. Physical Review B, 48, 10587.10.1103/PhysRevB.48.10587Search in Google Scholar PubMed
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Articles in the same Issue
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Articles in the same Issue
- Highlights and Breakthroughs
- Rutile: A novel recorder of high-fo2 fluids in subduction zones
- Highlights and Breakthroughs
- Granites and rhyolites: Messages from Hong Kong, courtesy of zircon
- Review
- Do Fe-Ti-oxide magmas exist? Probably not!
- Special Collection: Biomaterials—Mineralogy Meets Medicine
- Calcium (Ti,Zr) hexaorthophosphate bioceramics for electrically stimulated biomedical implant devices: A position paper
- Special Collection: Water in Nominally Hydrous and Anhydrous Minerals
- Raman spectroscopy of water-rich stishovite and dense high-pressure silica up to 55 GPa
- Tracking the evolution of Late Mesozoic arc-related magmatic systems in Hong Kong using in-situ U-Pb dating and trace element analyses in zircon
- Defect contributions to the heat capacities and stabilities of some chain, ring, and sheet silicates, with implications for mantle minerals
- Phase transition in SiC from zinc-blende to rock-salt structure and implications for carbon-rich extrasolar planets
- Non-destructive, multi-method, internal analysis of multiple inclusions in a single diamond: First occurrence of mackinawite (Fe,Ni)1+xS
- The fate of ammonium in phengite at high temperature
- Parameterized lattice strain models for REE partitioning between amphibole and silicate melt
- Unusual replacement of Fe-Ti oxides by rutile during retrogression in amphibolite-hosted veins (Dabie UHP terrane): A mineralogical record of fluid-induced oxidation processes in exhumed UHP slabs
- Crystallization experiments in rhyolitic systems: The effect of temperature cycling and starting material on crystal size distribution
- Dolomite dissociation indicates ultra-deep (>150 km) subduction of a garnet-bearing dunite block (the Sulu UHP terrane)
- Microscopic strain in a grossular-pyrope solution anti-correlates with excess volume through local Mg-Ca cation arrangement, more strongly at high Ca/Mg ratio
- Ferruginous seawater facilitates the transformation of glauconite to chamosite: An example from the Mesoproterozoic Xiamaling Formation of North China
- Charleshatchettite, CaNb4O10(OH)2·8H2O, a new mineral from Mont Saint-Hilaire, Québec, Canada: Description, crystal-structure determination, and origin
- New Mineral Names
- Erratum
- Book Review
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