Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure
Abstract
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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1497261
- Alternate Identifier(s):
- OSTI ID: 1484320; OSTI ID: 1656482
- Report Number(s):
- LLNL-JRNL-748459
Journal ID: ISSN 2469-9950; PRBMDO; 932874
- Grant/Contract Number:
- AC52-07NA27344; FG02-94ER14466; AC02-05CH11231; AC02-06CH11357; 18-LW-036
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 98; Journal Issue: 22; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Pressure effects; structural phase transition; density functional calculations; molecular dynamics; x-ray powder diffraction
Citation Formats
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., and Young, David A. Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.98.220101.
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. Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure. United States. https://doi.org/10.1103/PhysRevB.98.220101
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., and Young, David A. Mon .
"Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure". United States. https://doi.org/10.1103/PhysRevB.98.220101. https://www.osti.gov/servlets/purl/1497261.
@article{osti_1497261,
title = {Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure},
author = {Stavrou, Elissaios and Yang, Lin H. and Söderlind, Per and Aberg, Daniel and Radousky, Harry B. and Armstrong, Michael R. and Belof, Jonathan L. and Kunz, Martin and Greenberg, Eran and Prakapenka, Vitali B. and Young, David A.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.98.220101},
journal = {Physical Review B},
number = 22,
volume = 98,
place = {United States},
year = {Mon Dec 03 00:00:00 EST 2018},
month = {Mon Dec 03 00:00:00 EST 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 13 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Calculated Phase Diagram for the Transition in Ce
journal, March 1995
- Johansson, B.; Abrikosov, I. A.; Aldén, M.
- Physical Review Letters, Vol. 74, Issue 12
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
On the approach to equilibrium of a Hamiltonian chain of anharmonic oscillators
journal, November 1997
- Parisi, G.
- Europhysics Letters (EPL), Vol. 40, Issue 4
Theory of elastic constants of cubic transition metals and alloys
journal, September 1993
- Söderlind, Per; Eriksson, Olle; Wills, J. M.
- Physical Review B, Vol. 48, Issue 9
Anharmonic dynamical behaviour in bcc zirconium
journal, July 1998
- Dubos, O.; Petry, W.; Neuhaus, J.
- The European Physical Journal B, Vol. 3, Issue 4
New high-pressure phase transition in zirconium metal
journal, January 1990
- Xia, Hui; Duclos, Steven J.; Ruoff, Arthur L.
- Physical Review Letters, Vol. 64, Issue 2
Large-scale quantum mechanical simulations of high-Z metals
journal, July 2007
- Yang, L. H.; Hood, Randolph Q.; Pask, J. E.
- Journal of Computer-Aided Materials Design, Vol. 14, Issue 3
High Pressure Polymorphism in Cesium
journal, December 1964
- Hall, H. T.; Merrill, L.; Barnett, J. D.
- Science, Vol. 146, Issue 3649
Advanced flat top laser heating system for high pressure research at GSECARS: application to the melting behavior of germanium
journal, September 2008
- Prakapenka, V. B.; Kubo, A.; Kuznetsov, A.
- High Pressure Research, Vol. 28, Issue 3
Crystal Structures of Titanium, Zirconium, and Hafnium at High Pressures
journal, April 1963
- Jamieson, J. C.
- Science, Vol. 140, Issue 3562
Calculation of the phase diagram of Zr in different approximations for the exchange-correlation energy
journal, June 1998
- Ostanin, S. A.; Trubitsin, V. Yu.
- Physical Review B, Vol. 57, Issue 21
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
Concerning the High Pressure Allotropic Modification of Cerium
journal, July 1949
- Lawson, A. W.; Tang, Ting-Yuan
- Physical Review, Vol. 76, Issue 2
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Complex Crystal Structure of Cesium-III
journal, November 2001
- McMahon, M. I.; Nelmes, R. J.; Rekhi, S.
- Physical Review Letters, Vol. 87, Issue 25
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
New high-pressure phases of lithium
journal, November 2000
- Hanfland, M.; Syassen, K.; Christensen, N. E.
- Nature, Vol. 408, Issue 6809
High-Pressure X-Ray Diffraction Study on Electronic s - d Transition in Zirconium
journal, October 1991
- Akahama, Yuichi; Kobayashi, Mototada; Kawamura, Haruki
- Journal of the Physical Society of Japan, Vol. 60, Issue 10
Equipartition threshold in nonlinear large Hamiltonian systems: The Fermi-Pasta-Ulam model
journal, February 1985
- Livi, Roberto; Pettini, Marco; Ruffo, Stefano
- Physical Review A, Vol. 31, Issue 2
Crystal Structure of Cesium-V
journal, September 1998
- Schwarz, U.; Takemura, K.; Hanfland, M.
- Physical Review Letters, Vol. 81, Issue 13
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992
- Perdew, John P.; Chevary, J. A.; Vosko, S. H.
- Physical Review B, Vol. 46, Issue 11
Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013
- Hamann, D. R.
- Physical Review B, Vol. 88, Issue 8
Isostructural transitions in bcc Zr induced by the peculiarities of the lattice dynamics under pressure
journal, May 2008
- Trubitsin, V. Yu.; Dolgusheva, E. B.
- Physical Review B, Vol. 77, Issue 17
Erratum: Optimized norm-conserving Vanderbilt pseudopotentials [Phys. Rev. B 88, 085117 (2013)]
journal, June 2017
- Hamann, D. R.
- Physical Review B, Vol. 95, Issue 23
Anomalous elastic properties across the γ to α volume collapse in cerium
journal, October 2017
- Lipp, Magnus J.; Jenei, Zs.; Cynn, H.
- Nature Communications, Vol. 8, Issue 1
Nonhydrostatic compression of gold powder to 60 GPa in a diamond anvil cell: estimation of compressive strength from x-ray diffraction data
journal, June 2006
- Singh, A. K.; Liermann, H. P.; Saxena, S. K.
- Journal of Physics: Condensed Matter, Vol. 18, Issue 25
Anomalous Phonon Behavior and Phase Fluctuations in bcc Zr
journal, February 1995
- Zhang, B. L.; Wang, C. Z.; Ho, K. M.
- Physical Review Letters, Vol. 74, Issue 8
Phonons of the anomalous element cerium
journal, May 2011
- Krisch, M.; Farber, D. L.; Xu, R.
- Proceedings of the National Academy of Sciences, Vol. 108, Issue 23
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration
journal, May 2015
- Prescher, Clemens; Prakapenka, Vitali B.
- High Pressure Research, Vol. 35, Issue 3
Structural Phase Transition of Vanadium at 69 GPa
journal, February 2007
- Ding, Yang; Ahuja, Rajeev; Shu, Jinfu
- Physical Review Letters, Vol. 98, Issue 8
Theoretical analysis of the isostructural transition in Zr at 53 GPa
journal, November 1994
- Jyoti, G.; Gupta, S. C.
- Journal of Physics: Condensed Matter, Vol. 6, Issue 47
Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965
- Mermin, N. David
- Physical Review, Vol. 137, Issue 5A
Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K
journal, January 1978
- Birch, Francis
- Journal of Geophysical Research, Vol. 83, Issue B3, p. 1257-1268
Structural phase transition in vanadium at high pressure and high temperature: Influence of nonhydrostatic conditions
journal, February 2011
- Jenei, Zs.; Liermann, H. P.; Cynn, H.
- Physical Review B, Vol. 83, Issue 5
Atomic ordering in cubic bismuth telluride alloy phases at high pressure
journal, June 2016
- Loa, I.; Bos, J. -W. G.; Downie, R. A.
- Physical Review B, Vol. 93, Issue 22
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
journal, October 2015
- Stavrou, Elissaios; Riad Manaa, M.; Zaug, Joseph M.
- The Journal of Chemical Physics, Vol. 143, Issue 14
The Compressibility and Pressure Coefficient of Resistance of Ten Elements
journal, January 1927
- Bridgman, P. W.
- Proceedings of the American Academy of Arts and Sciences, Vol. 62, Issue 8
Anharmonic lattice vibrations in simple metals
journal, June 1983
- Rosén, J.; Grimvall, G.
- Physical Review B, Vol. 27, Issue 12
A beamline for high-pressure studies at the Advanced Light Source with a superconducting bending magnet as the source
journal, August 2005
- Kunz, Martin; MacDowell, Alastair A.; Caldwell, Wendel A.
- Journal of Synchrotron Radiation, Vol. 12, Issue 5
Phase changes and the equation of state of Zr
journal, August 2005
- Greeff, C. W.
- Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 7
Kondo Volume Collapse and the Transition in Cerium
journal, October 1982
- Allen, J. W.; Martin, Richard M.
- Physical Review Letters, Vol. 49, Issue 15
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Theoretical confirmation of a high-pressure rhombohedral phase in vanadium metal
journal, May 2007
- Lee, Byeongchan; Rudd, Robert E.; Klepeis, John E.
- Physical Review B, Vol. 75, Issue 18
Complex Crystal Structure of Cesium-III
text, January 2001
- McMahon, M. I.; Nelmes, R. J.; Rekhi, S.
- The American Physical Society
First principles phonon calculations in materials science
preprint, January 2015
- Togo, Atsushi; Tanaka, Isao
- arXiv
Atomic Ordering in Cubic Bismuth Telluride Alloy Phases at High Pressure
text, January 2016
- Loa, I.; Bos, J. -W. G.; Downie, R. A.
- arXiv
Works referencing / citing this record:
Tantalum sound velocity under shock compression
journal, April 2019
- Akin, Minta C.; Nguyen, Jeffrey H.; Beckwith, Martha A.
- Journal of Applied Physics, Vol. 125, Issue 14