skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [1];  [2];  [3];  [3];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
  3. Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources (CARS)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lawrence Berkeley National Lab. (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. 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., and Young, David A. Mon . "Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure". United States. doi: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 = {},
doi = {10.1103/PhysRevB.98.220101},
journal = {Physical Review B},
number = 22,
volume = 98,
place = {United States},
year = {2018},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Calculated Phase Diagram for the γ α Transition in Ce
journal, March 1995


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
  • DOI: 10.1103/PhysRevLett.77.3865

On the approach to equilibrium of a Hamiltonian chain of anharmonic oscillators
journal, November 1997


Theory of elastic constants of cubic transition metals and alloys
journal, September 1993


Anharmonic dynamical behaviour in bcc zirconium
journal, July 1998

  • Dubos, O.; Petry, W.; Neuhaus, J.
  • The European Physical Journal B, Vol. 3, Issue 4
  • DOI: 10.1007/s100510050334

New high-pressure phase transition in zirconium metal
journal, January 1990


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
  • DOI: 10.1007/s10820-007-9053-1

High Pressure Polymorphism in Cesium
journal, December 1964


Advanced flat top laser heating system for high pressure research at GSECARS: application to the melting behavior of germanium
journal, September 2008


Crystal Structures of Titanium, Zirconium, and Hafnium at High Pressures
journal, April 1963


Ruby under pressure
journal, June 2008


Calculation of the P T phase diagram of Zr in different approximations for the exchange-correlation energy
journal, June 1998


First principles phonon calculations in materials science
journal, November 2015


Concerning the High Pressure Allotropic Modification of Cerium
journal, July 1949


Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Complex Crystal Structure of Cesium-III
journal, November 2001


Inhomogeneous Electron Gas
journal, November 1964


New high-pressure phases of lithium
journal, November 2000

  • Hanfland, M.; Syassen, K.; Christensen, N. E.
  • Nature, Vol. 408, Issue 6809
  • DOI: 10.1038/35041515

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
  • DOI: 10.1143/JPSJ.60.3211

Equipartition threshold in nonlinear large Hamiltonian systems: The Fermi-Pasta-Ulam model
journal, February 1985


Crystal Structure of Cesium-V
journal, September 1998


Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013


Isostructural transitions in bcc Zr induced by the peculiarities of the lattice dynamics under pressure
journal, May 2008


Anomalous elastic properties across the γ to α volume collapse in cerium
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
journal, June 2006

  • Singh, A. K.; Liermann, H. P.; Saxena, S. K.
  • Journal of Physics: Condensed Matter, Vol. 18, Issue 25
  • DOI: 10.1088/0953-8984/18/25/S05

Anomalous Phonon Behavior and Phase Fluctuations in bcc Zr
journal, February 1995


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
  • DOI: 10.1073/pnas.1015945108

DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration
journal, May 2015


Structural Phase Transition of Vanadium at 69 GPa
journal, February 2007


Theoretical analysis of the isostructural transition in Zr at 53 GPa
journal, November 1994


Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965


Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K
journal, January 1978


Structural phase transition in vanadium at high pressure and high temperature: Influence of nonhydrostatic conditions
journal, February 2011


Atomic ordering in cubic bismuth telluride alloy phases at high pressure
journal, June 2016


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
  • DOI: 10.2307/25130122

Anharmonic lattice vibrations in simple metals
journal, June 1983


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
  • DOI: 10.1107/S0909049505020959

Phase changes and the equation of state of Zr
journal, August 2005


Kondo Volume Collapse and the γ α Transition in Cerium
journal, October 1982


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Theoretical confirmation of a high-pressure rhombohedral phase in vanadium metal
journal, May 2007