Experimental and computational study of the core-level crossing transition in iridium at high pressure

C.V. Storm; Gavin Woolman; C.M. Lonsdale; J.D. McHardy; M. J. Duff; G. J. Ackland; M. I. McMahon

doi:10.1103/PhysRevB.109.024101

Experimental and computational study of the core-level crossing transition in iridium at high pressure

C.V. Storm^*, Gavin Woolman, C.M. Lonsdale, J.D. McHardy, M. J. Duff, G. J. Ackland, M. I. McMahon

^*Corresponding author for this work

School of Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

Abstract

A core-level crossing (CLC) resulting from extreme compression has been calculated to occur in Ir metal at 80 GPa, analogous to a transition previously reported in Os at 392 GPa. We present results from static high-pressure diffraction experiments and theoretical investigations on the compressive behavior of Ir up to 159 GPa, well above the calculated CLC transition pressure. Neither our experimental nor computational results find evidence for a CLC over this pressure range, and instead, our first-principles calculations suggest that the CLC occurs in Ir at the much higher pressure of 400 GPa. Furthermore, computational analysis of the CLC in Ir, combined with previous work on Os, indicates that CLCs at high pressure are not experimentally detectable.

Original language	English
Article number	024101
Pages (from-to)	1-10
Number of pages	10
Journal	Physical review B
Volume	109
Issue number	2
DOIs	https://doi.org/10.1103/PhysRevB.109.024101
Publication status	Published - 1 Jan 2024

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10.1103/PhysRevB.109.024101Licence: Creative Commons: Attribution (CC-BY)

Exploiting the European XFEL for a Novel Generation of High Energy Density and Materials Science
McMahon, M. (Principal Investigator)
EPSRC
1/08/19 → 31/07/23
Project: Research
New Emergent Quantum States of Matter at High Pressure
McMahon, M. (Principal Investigator)
EPSRC
1/07/18 → 31/08/23
Project: Research
HECATE: Hydrogen at Extreme Conditions: Applying Theory to Experiment for creation, verification and understanding
Ackland, G. (Principal Investigator)
EU government bodies
1/10/16 → 31/03/23
Project: Research

Cite this

@article{b85e8ea92b574e69823da07887f3f6c8,

title = "Experimental and computational study of the core-level crossing transition in iridium at high pressure",

abstract = "A core-level crossing (CLC) resulting from extreme compression has been calculated to occur in Ir metal at 80 GPa, analogous to a transition previously reported in Os at 392 GPa. We present results from static high-pressure diffraction experiments and theoretical investigations on the compressive behavior of Ir up to 159 GPa, well above the calculated CLC transition pressure. Neither our experimental nor computational results find evidence for a CLC over this pressure range, and instead, our first-principles calculations suggest that the CLC occurs in Ir at the much higher pressure of 400 GPa. Furthermore, computational analysis of the CLC in Ir, combined with previous work on Os, indicates that CLCs at high pressure are not experimentally detectable.",

author = "C.V. Storm and Gavin Woolman and C.M. Lonsdale and J.D. McHardy and Duff, {M. J.} and Ackland, {G. J.} and McMahon, {M. I.}",

note = "Funding Information: British Crown Owned Copyright 2023/AWE. Published with permission of the Controller of His Britannic Majesty's Stationery Office. This work was supported by Grants No. EP/R02927X/1 and No. EP/S022155/1 from the UK Engineering and Physical Sciences Research Council (EPSRC). We acknowledge DESY (Hamburg, Germany), a member of the Helmholtz Association HGF, for the provision of experimental facilities. Parts of this research were carried out at Petra-III, and we would like to thank H.-P. Liermann, N. Giordano, and K. Glazyrin for their assistance in using beamline P02.2. Beam time was allocated for Proposal No. I-20211547. The authors would like to acknowledge the support of European Research Council (ERC) Grant “Hecate,” Reference No. 695527, and the Engineering and Physical Sciences Research Council for UKCP Grant No. P022561. J.D.M. is grateful to AWE for the award of CASE Studentship P030463429. Publisher Copyright: {\textcopyright} 2024 authors. Published by the American Physical Society.",

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AU - Storm, C.V.

AU - Woolman, Gavin

AU - Lonsdale, C.M.

AU - McHardy, J.D.

AU - Duff, M. J.

AU - Ackland, G. J.

AU - McMahon, M. I.

N1 - Funding Information: British Crown Owned Copyright 2023/AWE. Published with permission of the Controller of His Britannic Majesty's Stationery Office. This work was supported by Grants No. EP/R02927X/1 and No. EP/S022155/1 from the UK Engineering and Physical Sciences Research Council (EPSRC). We acknowledge DESY (Hamburg, Germany), a member of the Helmholtz Association HGF, for the provision of experimental facilities. Parts of this research were carried out at Petra-III, and we would like to thank H.-P. Liermann, N. Giordano, and K. Glazyrin for their assistance in using beamline P02.2. Beam time was allocated for Proposal No. I-20211547. The authors would like to acknowledge the support of European Research Council (ERC) Grant “Hecate,” Reference No. 695527, and the Engineering and Physical Sciences Research Council for UKCP Grant No. P022561. J.D.M. is grateful to AWE for the award of CASE Studentship P030463429. Publisher Copyright: © 2024 authors. Published by the American Physical Society.

PY - 2024/1/1

Y1 - 2024/1/1

N2 - A core-level crossing (CLC) resulting from extreme compression has been calculated to occur in Ir metal at 80 GPa, analogous to a transition previously reported in Os at 392 GPa. We present results from static high-pressure diffraction experiments and theoretical investigations on the compressive behavior of Ir up to 159 GPa, well above the calculated CLC transition pressure. Neither our experimental nor computational results find evidence for a CLC over this pressure range, and instead, our first-principles calculations suggest that the CLC occurs in Ir at the much higher pressure of 400 GPa. Furthermore, computational analysis of the CLC in Ir, combined with previous work on Os, indicates that CLCs at high pressure are not experimentally detectable.

AB - A core-level crossing (CLC) resulting from extreme compression has been calculated to occur in Ir metal at 80 GPa, analogous to a transition previously reported in Os at 392 GPa. We present results from static high-pressure diffraction experiments and theoretical investigations on the compressive behavior of Ir up to 159 GPa, well above the calculated CLC transition pressure. Neither our experimental nor computational results find evidence for a CLC over this pressure range, and instead, our first-principles calculations suggest that the CLC occurs in Ir at the much higher pressure of 400 GPa. Furthermore, computational analysis of the CLC in Ir, combined with previous work on Os, indicates that CLCs at high pressure are not experimentally detectable.

U2 - 10.1103/PhysRevB.109.024101

DO - 10.1103/PhysRevB.109.024101

M3 - Article

SN - 2469-9950

VL - 109

SP - 1

EP - 10

JO - Physical review B

JF - Physical review B

IS - 2

M1 - 024101

ER -

Experimental and computational study of the core-level crossing transition in iridium at high pressure

Abstract

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Projects

Exploiting the European XFEL for a Novel Generation of High Energy Density and Materials Science

New Emergent Quantum States of Matter at High Pressure

HECATE: Hydrogen at Extreme Conditions: Applying Theory to Experiment for creation, verification and understanding

Cite this