Lattice dynamics and elasticity for ε-plutonium

Abstract 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. Thes...

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Autor principal:	Per Söderlind
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/92654dc69572428ebdc2477587541063
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spelling	oai:doaj.org-article:92654dc69572428ebdc24775875410632021-12-02T11:52:55ZLattice dynamics and elasticity for ε-plutonium10.1038/s41598-017-01034-62045-2322https://doaj.org/article/92654dc69572428ebdc24775875410632017-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-01034-6https://doaj.org/toc/2045-2322Abstract 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.Per SöderlindNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Per Söderlind Lattice dynamics and elasticity for ε-plutonium
description	Abstract 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.
format	article
author	Per Söderlind
author_facet	Per Söderlind
author_sort	Per Söderlind
title	Lattice dynamics and elasticity for ε-plutonium
title_short	Lattice dynamics and elasticity for ε-plutonium
title_full	Lattice dynamics and elasticity for ε-plutonium
title_fullStr	Lattice dynamics and elasticity for ε-plutonium
title_full_unstemmed	Lattice dynamics and elasticity for ε-plutonium
title_sort	lattice dynamics and elasticity for ε-plutonium
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/92654dc69572428ebdc2477587541063
work_keys_str_mv	AT persoderlind latticedynamicsandelasticityforeplutonium
_version_	1718394939852718080

Lattice dynamics and elasticity for ε-plutonium

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