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

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

doi:10.1063/1.4973575

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

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

^*Corresponding author af dette arbejde

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

15 Citationer (Scopus)

Abstract

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.

Originalsprog	Engelsk
Artikelnummer	025903
Tidsskrift	Journal of Applied Physics
Vol/bind	121
Nummer	2
Sider (fra-til)	1-9
Antal sider	9
ISSN	0021-8979
DOI	https://doi.org/10.1063/1.4973575
Status	Udgivet - 2017

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10.1063/1.4973575

Citationsformater

@article{090d2133573045cdba4e3225409e5649,

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

abstract = "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.",

author = "Nielsen, {Morten B.} and Davide Ceresoli and J{\o}rgensen, {Jens Erik} and Clemens Prescher and Prakapenka, {Vitali B.} and Martin Bremholm",

year = "2017",

doi = "10.1063/1.4973575",

language = "English",

volume = "121",

pages = "1--9",

journal = "Journal of Applied Physics",

issn = "0021-8979",

publisher = "American Institute of Physics",

number = "2",

}

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 et al.
I: Journal of Applied Physics, Bind 121, Nr. 2, 025903, 2017, s. 1-9.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

TY - JOUR

T1 - Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type

AU - Nielsen, Morten B.

AU - Ceresoli, Davide

AU - Jørgensen, Jens Erik

AU - Prescher, Clemens

AU - Prakapenka, Vitali B.

AU - Bremholm, Martin

PY - 2017

Y1 - 2017

N2 - 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.

AB - 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.

U2 - 10.1063/1.4973575

DO - 10.1063/1.4973575

M3 - Journal article

AN - SCOPUS:85009812508

SN - 0021-8979

VL - 121

SP - 1

EP - 9

JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 2

M1 - 025903

ER -

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

Abstract

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