Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure

Stavrou, Elissaios; Yang, Lin H.; Söderlind, Per; Aberg, Daniel; Radousky, Harry B.; Armstrong, Michael R.; Belof, Jonathan L.; Kunz, Martin; Greenberg, Eran; Prakapenka, Vitali B.; Young, David A.

doi:10.1103/PhysRevB.98.220101

Title: Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure

Journal Article · Mon Dec 03 00:00:00 EST 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.98.220101· OSTI ID:1497261

Stavrou, Elissaios ^[1]; Yang, Lin H. ^[1]; Söderlind, Per ^[1]; Aberg, Daniel ^[1]; Radousky, Harry B. ^[1]; Armstrong, Michael R. ^[1]; Belof, Jonathan L. ^[1]; Kunz, Martin ^[2]; Greenberg, Eran ^[3]; Prakapenka, Vitali B. ^[3]; Young, David A. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources (CARS)

We have performed a detailed x-ray diffraction structural study of Zr under pressure and unambiguously identify the existence of a first-order isostructural bcc-to-bcc phase transition near 58 GPa. First-principles quantum molecular dynamics calculations support the existence of this phase transition, in excellent agreement with experimental results, triggered by anharmonic effects. Lastly, our results highlight the potential ubiquity of anharmonically driven isostructural transitions within the periodic table under pressure and call for follow-up experimental and theoretical studies.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-07NA27344; FG02-94ER14466; AC02-05CH11231; AC02-06CH11357; 18-LW-036

OSTI ID:: 1497261

Alternate ID(s):: OSTI ID: 1484320; OSTI ID: 1656482

Report Number(s):: LLNL-JRNL-748459; PRBMDO; 932874

Journal Information:: Physical Review B, Vol. 98, Issue 22; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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References (47)

Calculated Phase Diagram for the $γ ⇌ α$ Transition in Ce Johansson, B.; Abrikosov, I. A.; Aldén, M. Physical Review Letters, Vol. 74, Issue 12 https://doi.org/10.1103/PhysRevLett.74.2335	journal	March 1995
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
On the approach to equilibrium of a Hamiltonian chain of anharmonic oscillators Parisi, G. Europhysics Letters (EPL), Vol. 40, Issue 4 https://doi.org/10.1209/epl/i1997-00471-9	journal	November 1997
Theory of elastic constants of cubic transition metals and alloys Söderlind, Per; Eriksson, Olle; Wills, J. M. Physical Review B, Vol. 48, Issue 9 https://doi.org/10.1103/PhysRevB.48.5844	journal	September 1993
Anharmonic dynamical behaviour in bcc zirconium Dubos, O.; Petry, W.; Neuhaus, J. The European Physical Journal B, Vol. 3, Issue 4 https://doi.org/10.1007/s100510050334	journal	July 1998
New high-pressure phase transition in zirconium metal Xia, Hui; Duclos, Steven J.; Ruoff, Arthur L. Physical Review Letters, Vol. 64, Issue 2 https://doi.org/10.1103/PhysRevLett.64.204	journal	January 1990
Large-scale quantum mechanical simulations of high-Z metals Yang, L. H.; Hood, Randolph Q.; Pask, J. E. Journal of Computer-Aided Materials Design, Vol. 14, Issue 3 https://doi.org/10.1007/s10820-007-9053-1	journal	July 2007
High Pressure Polymorphism in Cesium Hall, H. T.; Merrill, L.; Barnett, J. D. Science, Vol. 146, Issue 3649 https://doi.org/10.1126/science.146.3649.1297	journal	December 1964
Advanced flat top laser heating system for high pressure research at GSECARS: application to the melting behavior of germanium Prakapenka, V. B.; Kubo, A.; Kuznetsov, A. High Pressure Research, Vol. 28, Issue 3 https://doi.org/10.1080/08957950802050718	journal	September 2008
Crystal Structures of Titanium, Zirconium, and Hafnium at High Pressures Jamieson, J. C. Science, Vol. 140, Issue 3562 https://doi.org/10.1126/science.140.3562.72	journal	April 1963
Ruby under pressure Syassen, K. High Pressure Research, Vol. 28, Issue 2 https://doi.org/10.1080/08957950802235640	journal	June 2008
Calculation of the $P - T$ phase diagram of Zr in different approximations for the exchange-correlation energy Ostanin, S. A.; Trubitsin, V. Yu. Physical Review B, Vol. 57, Issue 21 https://doi.org/10.1103/PhysRevB.57.13485	journal	June 1998
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Concerning the High Pressure Allotropic Modification of Cerium Lawson, A. W.; Tang, Ting-Yuan Physical Review, Vol. 76, Issue 2 https://doi.org/10.1103/PhysRev.76.301	journal	July 1949
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Complex Crystal Structure of Cesium-III McMahon, M. I.; Nelmes, R. J.; Rekhi, S. Physical Review Letters, Vol. 87, Issue 25 https://doi.org/10.1103/PhysRevLett.87.255502	journal	November 2001
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
New high-pressure phases of lithium Hanfland, M.; Syassen, K.; Christensen, N. E. Nature, Vol. 408, Issue 6809 https://doi.org/10.1038/35041515	journal	November 2000
High-Pressure X-Ray Diffraction Study on Electronic s - d Transition in Zirconium Akahama, Yuichi; Kobayashi, Mototada; Kawamura, Haruki Journal of the Physical Society of Japan, Vol. 60, Issue 10 https://doi.org/10.1143/JPSJ.60.3211	journal	October 1991
Equipartition threshold in nonlinear large Hamiltonian systems: The Fermi-Pasta-Ulam model Livi, Roberto; Pettini, Marco; Ruffo, Stefano Physical Review A, Vol. 31, Issue 2 https://doi.org/10.1103/PhysRevA.31.1039	journal	February 1985
Crystal Structure of Cesium-V Schwarz, U.; Takemura, K.; Hanfland, M. Physical Review Letters, Vol. 81, Issue 13 https://doi.org/10.1103/PhysRevLett.81.2711	journal	September 1998
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
Isostructural transitions in bcc Zr induced by the peculiarities of the lattice dynamics under pressure Trubitsin, V. Yu.; Dolgusheva, E. B. Physical Review B, Vol. 77, Issue 17 https://doi.org/10.1103/PhysRevB.77.172302	journal	May 2008
Erratum: Optimized norm-conserving Vanderbilt pseudopotentials [Phys. Rev. B 88, 085117 (2013)] Hamann, D. R. Physical Review B, Vol. 95, Issue 23 https://doi.org/10.1103/PhysRevB.95.239906	journal	June 2017
Anomalous elastic properties across the γ to α volume collapse in cerium Lipp, Magnus J.; Jenei, Zs.; Cynn, H. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-01411-9	journal	October 2017
Nonhydrostatic compression of gold powder to 60 GPa in a diamond anvil cell: estimation of compressive strength from x-ray diffraction data Singh, A. K.; Liermann, H. P.; Saxena, S. K. Journal of Physics: Condensed Matter, Vol. 18, Issue 25 https://doi.org/10.1088/0953-8984/18/25/S05	journal	June 2006
Anomalous Phonon Behavior and Phase Fluctuations in bcc Zr Zhang, B. L.; Wang, C. Z.; Ho, K. M. Physical Review Letters, Vol. 74, Issue 8 https://doi.org/10.1103/PhysRevLett.74.1375	journal	February 1995
Phonons of the anomalous element cerium Krisch, M.; Farber, D. L.; Xu, R. Proceedings of the National Academy of Sciences, Vol. 108, Issue 23 https://doi.org/10.1073/pnas.1015945108	journal	May 2011
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration Prescher, Clemens; Prakapenka, Vitali B. High Pressure Research, Vol. 35, Issue 3 https://doi.org/10.1080/08957959.2015.1059835	journal	May 2015
Structural Phase Transition of Vanadium at 69 GPa Ding, Yang; Ahuja, Rajeev; Shu, Jinfu Physical Review Letters, Vol. 98, Issue 8 https://doi.org/10.1103/PhysRevLett.98.085502	journal	February 2007
Theoretical analysis of the isostructural transition in Zr at 53 GPa Jyoti, G.; Gupta, S. C. Journal of Physics: Condensed Matter, Vol. 6, Issue 47 https://doi.org/10.1088/0953-8984/6/47/010	journal	November 1994
Thermal Properties of the Inhomogeneous Electron Gas Mermin, N. David Physical Review, Vol. 137, Issue 5A https://doi.org/10.1103/PhysRev.137.A1441	journal	March 1965
Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K Birch, Francis Journal of Geophysical Research, Vol. 83, Issue B3, p. 1257-1268 https://doi.org/10.1029/JB083iB03p01257	journal	January 1978
Structural phase transition in vanadium at high pressure and high temperature: Influence of nonhydrostatic conditions Jenei, Zs.; Liermann, H. P.; Cynn, H. Physical Review B, Vol. 83, Issue 5 https://doi.org/10.1103/PhysRevB.83.054101	journal	February 2011
Atomic ordering in cubic bismuth telluride alloy phases at high pressure Loa, I.; Bos, J. -W. G.; Downie, R. A. Physical Review B, Vol. 93, Issue 22 https://doi.org/10.1103/PhysRevB.93.224109	journal	June 2016
The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations Stavrou, Elissaios; Riad Manaa, M.; Zaug, Joseph M. The Journal of Chemical Physics, Vol. 143, Issue 14 https://doi.org/10.1063/1.4932683	journal	October 2015
The Compressibility and Pressure Coefficient of Resistance of Ten Elements Bridgman, P. W. Proceedings of the American Academy of Arts and Sciences, Vol. 62, Issue 8 https://doi.org/10.2307/25130122	journal	January 1927
Anharmonic lattice vibrations in simple metals Rosén, J.; Grimvall, G. Physical Review B, Vol. 27, Issue 12 https://doi.org/10.1103/PhysRevB.27.7199	journal	June 1983
A beamline for high-pressure studies at the Advanced Light Source with a superconducting bending magnet as the source Kunz, Martin; MacDowell, Alastair A.; Caldwell, Wendel A. Journal of Synchrotron Radiation, Vol. 12, Issue 5 https://doi.org/10.1107/S0909049505020959	journal	August 2005
Phase changes and the equation of state of Zr Greeff, C. W. Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 7 https://doi.org/10.1088/0965-0393/13/7/001	journal	August 2005
Kondo Volume Collapse and the $γ \to α$ Transition in Cerium Allen, J. W.; Martin, Richard M. Physical Review Letters, Vol. 49, Issue 15 https://doi.org/10.1103/PhysRevLett.49.1106	journal	October 1982
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Theoretical confirmation of a high-pressure rhombohedral phase in vanadium metal Lee, Byeongchan; Rudd, Robert E.; Klepeis, John E. Physical Review B, Vol. 75, Issue 18 https://doi.org/10.1103/PhysRevB.75.180101	journal	May 2007
Complex Crystal Structure of Cesium-III McMahon, M. I.; Nelmes, R. J.; Rekhi, S. The American Physical Society https://doi.org/10.17877/de290r-11662	text	January 2001
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao arXiv https://doi.org/10.48550/arxiv.1506.08498	preprint	January 2015
Atomic Ordering in Cubic Bismuth Telluride Alloy Phases at High Pressure Loa, I.; Bos, J. -W. G.; Downie, R. A. arXiv https://doi.org/10.48550/arxiv.1606.02495	text	January 2016

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