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...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2017-04-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-017-01034-6 |
| _version_ | 1818429018878246912 |
|---|---|
| author | Per Söderlind |
| author_facet | Per Söderlind |
| author_sort | Per Söderlind |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-14T15:10:51Z |
| format | Article |
| id | doaj.art-92654dc69572428ebdc2477587541063 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-14T15:10:51Z |
| publishDate | 2017-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-92654dc69572428ebdc24775875410632022-12-21T22:56:33ZengNature PortfolioScientific Reports2045-23222017-04-01711710.1038/s41598-017-01034-6Lattice dynamics and elasticity for ε-plutoniumPer Söderlind0Lawrence Livermore National LaboratoryAbstract 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.https://doi.org/10.1038/s41598-017-01034-6 |
| spellingShingle | Per Söderlind Lattice dynamics and elasticity for ε-plutonium Scientific Reports |
| title | 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_short | Lattice dynamics and elasticity for ε-plutonium |
| title_sort | lattice dynamics and elasticity for ε plutonium |
| url | https://doi.org/10.1038/s41598-017-01034-6 |
| work_keys_str_mv | AT persoderlind latticedynamicsandelasticityforeplutonium |