Compressibility and structural stability of CeN from experiment and theory. The B1–B2 transition

Publication: Research - peer-reviewJournal article – Annual report year: 2012

  • Author: Staun Olsen, J.

    University of Copenhagen, Denmark

  • Author: Jørgensen, J.-E.

    Aarhus University, Denmark

  • Author: Gerward, L.

    Department of Physics, Technical University of Denmark, Fysikvej, 2800, Kongens Lyngby, Denmark

  • Author: Vaitheeswaran, G.

    Advanced Centre of Research in High Energy Materials, University of Hyderabad, India

  • Author: Kanchana, V.

    Indian Institute of Technology Hyderabad, India

  • Author: Svane, A.

    Aarhus University, Denmark

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The high-pressure structural stability of CeN is investigated by experiment and theory. Experiments are carried out by energy-dispersive X-ray diffraction and synchrotron radiation, using a diamond anvil cell, to a maximum pressure of 77GPa. The experimental results are in remarkably good agreement with ab initio calculations using the full-potential linear muffin-tin orbital method within the generalized gradient approximation (GGA). The experimental zero pressure bulk modulus is B0=156(3)GPa, the pressure derivative being constrained to B0′=4.00. The corresponding calculated data are B0=158.1GPa and B0′=3.3. We report here the first experimental observation of the transformation of CeN from the ambient B1 type crystal structure to the B2 type. The onset of the transition is in the range 65–70GPa, and the relative volume change at the transition is ΔV/V=−10.9(3)%. These data compare well with the calculated transition pressure Ptr=68GPa and ΔV/V=−10.8%. Experimentally, the transition is found to be rather sluggish.
Original languageEnglish
JournalJournal of Alloys and Compounds
Publication date2012
Volume533
Pages29-32
ISSN0925-8388
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 3

Keywords

  • Cerium nitride, High-pressure X-ray diffraction, Synchrotron radiation, Density functional theory, Bulk modulus, B1–B2 transition
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