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

Nielsen, Morten B.; Ceresoli, Davide; Jørgensen, Jens-Erik; Prescher, Clemens; Prakapenka, Vitali B.; Bremholm, Martin

doi:10.1063/1.4973575

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

Journal Article · Fri Jan 13 00:00:00 EST 2017 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4973575· OSTI ID:1465158

^[1];

^[2]; Jørgensen, Jens-Erik ^[3]; Prescher, Clemens ^[4]; Prakapenka, Vitali B. ^[4]; Bremholm, Martin ^[1]

Aarhus Univ. (Denmark). Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO) and Dept. of Chemistry
Inst. of Molecular Science and Technology (CNR-ISTM), Milano (Italy); Aarhus Univ. (Denmark). Center for Materials Crystallography (CMC)
Aarhus Univ. (Denmark). Dept. of Chemistry
Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources (CARS)

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 L1₀ structure (AuCu type) is energetically favored

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Research Organization:: Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF); Danish Agency for Science, Technology and Innovation (DANSCATT); Villum Foundation; Danish National Research Foundation (DNRF)

Grant/Contract Number:: sc0001299; EAR-1128799; FG02-94ER14466; EAR 11-57758; AC02-06CH11357; DNRF93

OSTI ID:: 1465158

Alternate ID(s):: OSTI ID: 1361722

Journal Information:: Journal of Applied Physics, Vol. 121, Issue 2; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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

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