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

J. Staun Olsen, J.-E. Jørgensen, L. Gerward, G. Vaitheeswaran, V. Kanchana, A. Svane

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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
Volume533
Pages (from-to)29-32
ISSN0925-8388
DOIs
Publication statusPublished - 2012

Keywords

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

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