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

Title: Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium]

Abstract

Here, lattice dynamics and elasticity for the high-temperature ε phase (body-centered cubic; bcc) of plutonium is predicted utilizing first-principles electronic structure coupled with a self-consistent phonon method that takes phonon-phonon interaction and strong anharmonicity into account. These predictions establish the first sensible lattice-dynamics and elasticity data on ε-Pu. The atomic forces required for the phonon scheme are highly accurate and derived from the total energies obtained from relativistic and parameter-free density-functional theory. The results appear reasonable but no data exist to compare with except those from dynamical mean-field theory that suggest ε-plutonium is mechanically unstable. Fundamental knowledge and understanding of the high-temperature bcc phase, that is generally present in all actinide metals before melting, is critically important for a proper interpretation of the phase diagram as well as practical modeling of high-temperature properties.

Authors:
 [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1357362
Alternate Identifier(s):
OSTI ID: 1366934
Report Number(s):
LLNL-JRNL-695423; LLNL-JRNL-695057
Journal ID: ISSN 2045-2322
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; electronic properties and materials; phase transitions and critical phenomena

Citation Formats

Söderlind, Per. Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium]. United States: N. p., 2017. Web. doi:10.1038/s41598-017-01034-6.
Söderlind, Per. Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium]. United States. doi:10.1038/s41598-017-01034-6.
Söderlind, Per. Tue . "Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium]". United States. doi:10.1038/s41598-017-01034-6. https://www.osti.gov/servlets/purl/1357362.
@article{osti_1357362,
title = {Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium]},
author = {Söderlind, Per},
abstractNote = {Here, lattice dynamics and elasticity for the high-temperature ε phase (body-centered cubic; bcc) of plutonium is predicted utilizing first-principles electronic structure coupled with a self-consistent phonon method that takes phonon-phonon interaction and strong anharmonicity into account. These predictions establish the first sensible lattice-dynamics and elasticity data on ε-Pu. The atomic forces required for the phonon scheme are highly accurate and derived from the total energies obtained from relativistic and parameter-free density-functional theory. The results appear reasonable but no data exist to compare with except those from dynamical mean-field theory that suggest ε-plutonium is mechanically unstable. Fundamental knowledge and understanding of the high-temperature bcc phase, that is generally present in all actinide metals before melting, is critically important for a proper interpretation of the phase diagram as well as practical modeling of high-temperature properties.},
doi = {10.1038/s41598-017-01034-6},
journal = {Scientific Reports},
number = 1,
volume = 7,
place = {United States},
year = {Tue Apr 25 00:00:00 EDT 2017},
month = {Tue Apr 25 00:00:00 EDT 2017}
}

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

Save / Share: