High-pressure structure of praseodymium revisited: In search of a uniform structural phase sequence for the lanthanide elements

S.E. Finnegan; M.G. Stevenson; E.J. Pace; C.V. Storm; J.D. McHardy; M. I. McMahon; S.G. MacLeod; E. Plekhanov; N. Bonini; C. Weber

doi:10.1103/PhysRevB.105.174104

High-pressure structure of praseodymium revisited: In search of a uniform structural phase sequence for the lanthanide elements

S.E. Finnegan, M.G. Stevenson, E.J. Pace, C.V. Storm, J.D. McHardy, M. I. McMahon, S.G. MacLeod, E. Plekhanov, N. Bonini, C. Weber

School of Physics and Astronomy

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

Abstract

Angle-dispersive x-ray powder diffraction experiments have been performed on praseodymium metal to a pressure of 205 GPa. Between 20 and 165 GPa only the
oC4 (α-uranium) phase is observed, in agreement with previous studies. At 171(5) GPa we find a transition to a tetragonal tI2 phase which is isostructural with the high-pressure post-oC4 phase seen in the neighboring lanthanide cerium above 12 GPa, and with the high-pressure phase of the actinide thorium seen above 100 GPa. Electronic structure calculations determine the oC4→tI2
transition to occur at 130 GPa at 0 K, but find another phase, with the hP1
(simple hexagonal) structure, to have a lower enthalpy than both the oC4
and tI2 structures above 20 GPa at 0 K.

Original language	English
Article number	174104
Pages (from-to)	1-8
Number of pages	8
Journal	Physical Review B
Volume	105
Issue number	17
DOIs	https://doi.org/10.1103/PhysRevB.105.174104
Publication status	Published - 9 May 2022

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Finnegan, S. E., Stevenson, M. G., Pace, E. J., Storm, C. V., McHardy, J. D., McMahon, M. I., MacLeod, S. G., Plekhanov, E., Bonini, N., & Weber, C. (2022). High-pressure structure of praseodymium revisited: In search of a uniform structural phase sequence for the lanthanide elements. Physical Review B, 105(17), 1-8. [174104]. https://doi.org/10.1103/PhysRevB.105.174104

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title = "High-pressure structure of praseodymium revisited: In search of a uniform structural phase sequence for the lanthanide elements",

abstract = "Angle-dispersive x-ray powder diffraction experiments have been performed on praseodymium metal to a pressure of 205 GPa. Between 20 and 165 GPa only the oC4 (α-uranium) phase is observed, in agreement with previous studies. At 171(5) GPa we find a transition to a tetragonal tI2 phase which is isostructural with the high-pressure post-oC4 phase seen in the neighboring lanthanide cerium above 12 GPa, and with the high-pressure phase of the actinide thorium seen above 100 GPa. Electronic structure calculations determine the oC4→tI2transition to occur at 130 GPa at 0 K, but find another phase, with the hP1(simple hexagonal) structure, to have a lower enthalpy than both the oC4and tI2 structures above 20 GPa at 0 K.",

author = "S.E. Finnegan and M.G. Stevenson and E.J. Pace and C.V. Storm and J.D. McHardy and McMahon, {M. I.} and S.G. MacLeod and E. Plekhanov and N. Bonini and C. Weber",

note = "Funding Information: British Crown Owned Copyright 2022/AWE. Published with permission of the Controller of Her Britannic Majesty's Stationery Office. This work was supported by grants (Grants No. EP/R02927X/1 and No. EP/R02992X/1) from the U.K. Engineering and Physical Sciences Research Council (EPSRC). We also acknowledge DESY (Hamburg, Germany), a member of the Helmholtz Association HGF, for the provision of experimental facilities. The research leading to this result has been supported by the project CALIPSOplus under Grant Agreement No. 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. We would like to thank H-P. Liermann, K. Glazyrin, and R. Husband for their assistance on the ECB beamline at PETRA III, and A. Lennie for his help at the 9.5HPT beamline at SRS. S.E.F., C.V.S., and J.D.M. are grateful to AWE for support through CASE studentships. Publisher Copyright: {\textcopyright} 2022 American Physical Society.",

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AU - Finnegan, S.E.

AU - Stevenson, M.G.

AU - Pace, E.J.

AU - Storm, C.V.

AU - McHardy, J.D.

AU - McMahon, M. I.

AU - MacLeod, S.G.

AU - Plekhanov, E.

AU - Bonini, N.

AU - Weber, C.

N1 - Funding Information: British Crown Owned Copyright 2022/AWE. Published with permission of the Controller of Her Britannic Majesty's Stationery Office. This work was supported by grants (Grants No. EP/R02927X/1 and No. EP/R02992X/1) from the U.K. Engineering and Physical Sciences Research Council (EPSRC). We also acknowledge DESY (Hamburg, Germany), a member of the Helmholtz Association HGF, for the provision of experimental facilities. The research leading to this result has been supported by the project CALIPSOplus under Grant Agreement No. 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. We would like to thank H-P. Liermann, K. Glazyrin, and R. Husband for their assistance on the ECB beamline at PETRA III, and A. Lennie for his help at the 9.5HPT beamline at SRS. S.E.F., C.V.S., and J.D.M. are grateful to AWE for support through CASE studentships. Publisher Copyright: © 2022 American Physical Society.

PY - 2022/5/9

Y1 - 2022/5/9

N2 - Angle-dispersive x-ray powder diffraction experiments have been performed on praseodymium metal to a pressure of 205 GPa. Between 20 and 165 GPa only the oC4 (α-uranium) phase is observed, in agreement with previous studies. At 171(5) GPa we find a transition to a tetragonal tI2 phase which is isostructural with the high-pressure post-oC4 phase seen in the neighboring lanthanide cerium above 12 GPa, and with the high-pressure phase of the actinide thorium seen above 100 GPa. Electronic structure calculations determine the oC4→tI2transition to occur at 130 GPa at 0 K, but find another phase, with the hP1(simple hexagonal) structure, to have a lower enthalpy than both the oC4and tI2 structures above 20 GPa at 0 K.

AB - Angle-dispersive x-ray powder diffraction experiments have been performed on praseodymium metal to a pressure of 205 GPa. Between 20 and 165 GPa only the oC4 (α-uranium) phase is observed, in agreement with previous studies. At 171(5) GPa we find a transition to a tetragonal tI2 phase which is isostructural with the high-pressure post-oC4 phase seen in the neighboring lanthanide cerium above 12 GPa, and with the high-pressure phase of the actinide thorium seen above 100 GPa. Electronic structure calculations determine the oC4→tI2transition to occur at 130 GPa at 0 K, but find another phase, with the hP1(simple hexagonal) structure, to have a lower enthalpy than both the oC4and tI2 structures above 20 GPa at 0 K.

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DO - 10.1103/PhysRevB.105.174104

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JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 17

M1 - 174104

ER -

High-pressure structure of praseodymium revisited: In search of a uniform structural phase sequence for the lanthanide elements

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