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Systematic structural study in praseodymium compressed in a neon pressure medium up to 185 GPa

O’Bannon, E. F., III and Pardo, O. S. and Söderlind, P. and Sneed, D. and Lipp, M. J. and Park, C. and Jenei, Zs. (2022) Systematic structural study in praseodymium compressed in a neon pressure medium up to 185 GPa. Physical Review B, 105 (14). Aert. No. 144107. ISSN 2469-9950. doi:10.1103/physrevb.105.144107.

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Angle-dispersive x-ray powder diffraction experiments have been performed on praseodymium metal compressed in a soft pressure-transmitting medium at ambient temperature up to 185 GPa. We observe the previously reported high-pressure structural transition sequence up to 20 GPa and the coexistence of body-centered orthorhombic (bco) Pr and α-U Pr from ∼20 up to ∼38 GPa. The α-U structure of Pr is stable from 20 to 185 GPa, and no evidence of the proposed transition to a primitive orthorhombic phase > 147 GPa was observed. With density functional theory (DFT), we calculated the lattice parameters and y coordinate for α-U Pr and found good agreement between our calculations and experimental measurements. The obtained DFT energies of the proposed primitive orthorhombic (P2₁2₁2₁) and the α-uranium phases at ∼150 GPa show that the α-uranium phase is lower in energy. Hence, neither our experimental data nor our DFT results support the transition to a primitive orthorhombic phase > 150 GPa. DFT suggests, however, that Pr may transform to the P2₁2₁2₁ phase above ∼220 GPa. We also compare the axial ratios and lattice parameters of praseodymium to α-uranium structured Nd, Ce, and U.

Item Type:Article
Related URLs:
URLURL TypeDescription Information
O’Bannon, E. F., III0000-0002-9341-5090
Pardo, O. S.0000-0003-3964-9272
Söderlind, P.0000-0002-3638-6617
Sneed, D.0000-0001-5204-9920
Lipp, M. J.0000-0003-4864-1520
Park, C.0000-0002-3363-5788
Jenei, Zs.0000-0003-4347-1251
Additional Information:© 2022 American Physical Society. (Received 24 January 2022; revised 18 March 2022; accepted 5 April 2022; published 25 April 2022) We thank S. Finnegan and M. McMahon for providing the lattice parameters for α-U structured Nd from their recent publication (Ref. [8]). E.F.O. thanks I. Cube for helpful discussions. This paper was performed under the auspices of the U.S. Department of Energy (DOE) by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. O.S.P. acknowledges the support of DOE National Nuclear Security Administration (NNSA) Stewardship Science Graduate Fellowship (DE-NA0003960). Portions of this paper were performed at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. HPCAT operations are supported by DOE-NNSA's Office of Experimental Sciences. The APS is a DOE Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357.
Group:Seismological Laboratory
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC52-07NA27344
Department of Energy (DOE)DE-NA0003960
Department of Energy (DOE)DE-AC02-06CH11357
Issue or Number:14
Record Number:CaltechAUTHORS:20220601-257690000
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:114987
Deposited By: George Porter
Deposited On:02 Jun 2022 14:44
Last Modified:02 Jun 2022 14:44

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