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

Here, 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 L1 0 structure (AuCu type) is energetically favored
Authors:
ORCiD logo [1] ; ORCiD logo [2] ;  [3] ;  [4] ;  [4] ;  [1]
  1. Aarhus Univ. (Denmark). Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO) and Dept. of Chemistry
  2. Inst. of Molecular Science and Technology (CNR-ISTM), Milano (Italy); Aarhus Univ. (Denmark). Center for Materials Crystallography (CMC)
  3. Aarhus Univ. (Denmark). Dept. of Chemistry
  4. Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources (CARS)
Publication Date:
Grant/Contract Number:
sc0001299; EAR-1128799; FG02-94ER14466; EAR 11-57758; AC02-06CH11357; DNRF93
Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 121; Journal Issue: 2; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; National Science Foundation (NSF); Danish Agency for Science, Technology and Innovation (DANSCATT); Villum Foundation; Danish National Research Foundation (DNRF)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; high pressure; Rietveld refinement; phase transitions; elastic moduli; powders; crystal structure; density functional theory; diamond anvil cells; enthalpy; equations of state
OSTI Identifier:
1465158
Alternate Identifier(s):
OSTI ID: 1361722