Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type

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  • Morten B. Nielsen
  • ,
  • Davide Ceresoli, Institute of Molecular Science and Technology (CNR-ISTM)
  • ,
  • Jens Erik Jørgensen
  • Clemens Prescher, University of Chicago, Chicago, Illinois.
  • ,
  • Vitali B. Prakapenka, University of Chicago, Chicago, Illinois.
  • ,
  • Martin Bremholm

The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not observe the B2 (CsCl type) structure at high pressure. Instead, the structural phase transition, starting at 65 GPa, from the ambient rock salt B1 structure results in a distorted CsCl-like B10 structure, irrespective of the pressure medium. Our result unambiguously confirms two recent density functional theory (DFT) studies predicting the B10 phase to be stable at these pressures, rather than the B2 (CsCl type) phase previously reported. The B10 structure appears to approach the B2 structure as pressure is increased further, but DFT calculations indicate that an L10 structure (AuCu type) is energetically favored.

Original languageEnglish
Article number025903
JournalJournal of Applied Physics
Pages (from-to)1-9
Number of pages9
Publication statusPublished - 2017

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