Anharmonicity-induced isostructural phase transition of Zirconium under pressure.

Stavrou, E; Yang, L H; Soderlind, P; Abeg, D; Radousky, H B; Armstrong, M R; Belof, J L; Kunz, M; Greenberg, E; Prakapenka, V; Young, D A

doi:10.1103/PhysRevB.98.220101

Title: Anharmonicity-induced isostructural phase transition of Zirconium under pressure.

Conference · Tue Feb 27 00:00:00 EST 2018

DOI:https://doi.org/10.1103/PhysRevB.98.220101· OSTI ID:1438607

Stavrou, E; Yang, L H; Soderlind, P; Abeg, D; Radousky, H B; Armstrong, M R; Belof, J L; Kunz, M; Greenberg, E; Prakapenka, V; Young, D A

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC52-07NA27344

OSTI ID:: 1438607

Report Number(s):: LLNL-CONF-747065

Resource Relation:: Journal Volume: 98; Journal Issue: 22; Conference: Presented at: APS March Meeting 2018, Los Angeles, CA, United States, Apr 05 - Apr 09, 2018

Country of Publication:: United States

Language:: English

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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
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
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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
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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
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
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
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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
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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
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
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
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
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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
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
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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
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
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
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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 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
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
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
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
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
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
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
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
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
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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Tantalum sound velocity under shock compression Akin, Minta C.; Nguyen, Jeffrey H.; Beckwith, Martha A. Journal of Applied Physics, Vol. 125, Issue 14 https://doi.org/10.1063/1.5054332	journal	April 2019
Room-temperature compression and equation of state of body-centered cubic zirconium Pigott, Jeffrey S.; Velisavljevic, Nenad; Moss, Eric K. Journal of Physics: Condensed Matter, Vol. 32, Issue 12 https://doi.org/10.1088/1361-648x/ab5e6e	journal	December 2019

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