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.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Söderlind Pdoi
10.1038/s41598-017-01034-6subject
Has Abstractpub_date
2017-04-25 00:00:00pages
1116issue
1issn
2045-2322pii
10.1038/s41598-017-01034-6journal_volume
7pub_type
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