High-pressure behavior of otavite (CdCO3)

R. Minch; D. H. Seoung; L. Ehm; B. Winkler; K. Knorr; L. Peters; L. A. Borkowski; J. B. Parise; Y. Lee; L. Dubrovinsky; W. Depmeier

doi:10.1016/j.jallcom.2010.08.090

High-pressure behavior of otavite (CdCO₃)

R. Minch, D. H. Seoung, L. Ehm, B. Winkler, K. Knorr, L. Peters, L. A. Borkowski, J. B. Parise, Y. Lee, L. Dubrovinsky, W. Depmeier

Research output: Contribution to journal › Article › peer-review

27 Citations (Scopus)

Abstract

The high-pressure, room temperature behavior of otavite (CdCO₃) was investigated by angle-dispersive synchrotron radiation powder diffraction up to 40 GPa, Raman spectroscopy up to 23 GPa and quantum mechanical calculations based on density functional theory. The calcite-type structure of CdCO ₃ is stable up to at least ∼19 GPa as shown by Raman spectroscopy. The compression mechanism was obtained from structure refinements against the diffraction data. The quantum mechanical calculations propose a calcite-aragonite phase transition to occur at about 30 GPa. The existence of a pressure-induced phase transition is supported by the Raman and diffraction experiments. Evidence for the transformation is given by broadening of X-ray reflections and external Raman bands starting from about 19 GPa in both experiments.

Original language	English
Pages (from-to)	251-257
Number of pages	7
Journal	Journal of Alloys and Compounds
Volume	508
Issue number	2
DOIs	https://doi.org/10.1016/j.jallcom.2010.08.090
Publication status	Published - 2010 Oct 22

Bibliographical note

Funding Information:
This research was supported by the Deutsche Forschungsgemeinschaft under project number KN 507/5-1 in the framework of the priority program: “Synthesis, ‘in situ’ characterization and quantum mechanical modelling of Earth Materials, oxides, carbides, and nitrides at extremely high pressures and temperatures”. The use of the beamline X17C was supported by COMPRES, the Consortium for Materials Properties Research in Earth Sciences under NSF Cooperative Agreement EAR 06-49658. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. The authors would like to thank C. Tarabrella, Q. Guo and J. Hu for help during the measurements. Y. Lee and D.H. Seoung thank the support from the BK21 program to the Institute of Earth, Atmosphere, and Astronomy at Yonsei University and the Global Research Lab Program of the Ministry of Education, Science and Technology (MEST) of the Korean Government. Bjoern Winkler is grateful for funding from the BMBF in the framework of the Geotechnologienprogramm 03G0717B.

All Science Journal Classification (ASJC) codes

Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

Access to Document

10.1016/j.jallcom.2010.08.090

Cite this

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title = "High-pressure behavior of otavite (CdCO3)",

abstract = "The high-pressure, room temperature behavior of otavite (CdCO3) was investigated by angle-dispersive synchrotron radiation powder diffraction up to 40 GPa, Raman spectroscopy up to 23 GPa and quantum mechanical calculations based on density functional theory. The calcite-type structure of CdCO 3 is stable up to at least ∼19 GPa as shown by Raman spectroscopy. The compression mechanism was obtained from structure refinements against the diffraction data. The quantum mechanical calculations propose a calcite-aragonite phase transition to occur at about 30 GPa. The existence of a pressure-induced phase transition is supported by the Raman and diffraction experiments. Evidence for the transformation is given by broadening of X-ray reflections and external Raman bands starting from about 19 GPa in both experiments.",

author = "R. Minch and Seoung, {D. H.} and L. Ehm and B. Winkler and K. Knorr and L. Peters and Borkowski, {L. A.} and Parise, {J. B.} and Y. Lee and L. Dubrovinsky and W. Depmeier",

note = "Funding Information: This research was supported by the Deutsche Forschungsgemeinschaft under project number KN 507/5-1 in the framework of the priority program: “Synthesis, {\textquoteleft}in situ{\textquoteright} characterization and quantum mechanical modelling of Earth Materials, oxides, carbides, and nitrides at extremely high pressures and temperatures”. The use of the beamline X17C was supported by COMPRES, the Consortium for Materials Properties Research in Earth Sciences under NSF Cooperative Agreement EAR 06-49658. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. The authors would like to thank C. Tarabrella, Q. Guo and J. Hu for help during the measurements. Y. Lee and D.H. Seoung thank the support from the BK21 program to the Institute of Earth, Atmosphere, and Astronomy at Yonsei University and the Global Research Lab Program of the Ministry of Education, Science and Technology (MEST) of the Korean Government. Bjoern Winkler is grateful for funding from the BMBF in the framework of the Geotechnologienprogramm 03G0717B.",

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month = oct,

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doi = "10.1016/j.jallcom.2010.08.090",

language = "English",

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T1 - High-pressure behavior of otavite (CdCO3)

AU - Minch, R.

AU - Seoung, D. H.

AU - Ehm, L.

AU - Winkler, B.

AU - Knorr, K.

AU - Peters, L.

AU - Borkowski, L. A.

AU - Parise, J. B.

AU - Lee, Y.

AU - Dubrovinsky, L.

AU - Depmeier, W.

N1 - Funding Information: This research was supported by the Deutsche Forschungsgemeinschaft under project number KN 507/5-1 in the framework of the priority program: “Synthesis, ‘in situ’ characterization and quantum mechanical modelling of Earth Materials, oxides, carbides, and nitrides at extremely high pressures and temperatures”. The use of the beamline X17C was supported by COMPRES, the Consortium for Materials Properties Research in Earth Sciences under NSF Cooperative Agreement EAR 06-49658. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. The authors would like to thank C. Tarabrella, Q. Guo and J. Hu for help during the measurements. Y. Lee and D.H. Seoung thank the support from the BK21 program to the Institute of Earth, Atmosphere, and Astronomy at Yonsei University and the Global Research Lab Program of the Ministry of Education, Science and Technology (MEST) of the Korean Government. Bjoern Winkler is grateful for funding from the BMBF in the framework of the Geotechnologienprogramm 03G0717B.

PY - 2010/10/22

Y1 - 2010/10/22

N2 - The high-pressure, room temperature behavior of otavite (CdCO3) was investigated by angle-dispersive synchrotron radiation powder diffraction up to 40 GPa, Raman spectroscopy up to 23 GPa and quantum mechanical calculations based on density functional theory. The calcite-type structure of CdCO 3 is stable up to at least ∼19 GPa as shown by Raman spectroscopy. The compression mechanism was obtained from structure refinements against the diffraction data. The quantum mechanical calculations propose a calcite-aragonite phase transition to occur at about 30 GPa. The existence of a pressure-induced phase transition is supported by the Raman and diffraction experiments. Evidence for the transformation is given by broadening of X-ray reflections and external Raman bands starting from about 19 GPa in both experiments.

AB - The high-pressure, room temperature behavior of otavite (CdCO3) was investigated by angle-dispersive synchrotron radiation powder diffraction up to 40 GPa, Raman spectroscopy up to 23 GPa and quantum mechanical calculations based on density functional theory. The calcite-type structure of CdCO 3 is stable up to at least ∼19 GPa as shown by Raman spectroscopy. The compression mechanism was obtained from structure refinements against the diffraction data. The quantum mechanical calculations propose a calcite-aragonite phase transition to occur at about 30 GPa. The existence of a pressure-induced phase transition is supported by the Raman and diffraction experiments. Evidence for the transformation is given by broadening of X-ray reflections and external Raman bands starting from about 19 GPa in both experiments.

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