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Title: 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:
 [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)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1497261
Alternate Identifier(s):
OSTI ID: 1484320
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

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.
@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 = {2018},
month = {12}
}

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Works referenced in this record:

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Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300�K
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