Phonon thermal transport in UO$_2$ via self-consistent perturbation theory
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arXiv
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866910366614683648 |
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| author | Zhou, Shuxiang Xiao, Enda Ma, Hao Gofryk, Krzysztof Jiang, Chao Manley, Michael E. Hurley, David H. Marianetti, Chris A. |
| author_facet | Zhou, Shuxiang Xiao, Enda Ma, Hao Gofryk, Krzysztof Jiang, Chao Manley, Michael E. Hurley, David H. Marianetti, Chris A. |
| contents | Computing thermal transport from first-principles in UO$_2$ is complicated due to the challenges associated with Mott physics. Here we use irreducible derivative approaches to compute the cubic and quartic phonon interactions in UO$_2$ from first-principles, and we perform enhanced thermal transport computations by evaluating the phonon Green's function via self-consistent diagrammatic perturbation theory. Our predicted phonon lifetimes at $T=600$ K agree well with our inelastic neutron scattering measurements across the entire Brillouin zone, and our thermal conductivity predictions agree well with previous measurements. Both the changes due to thermal expansion and self-consistent contributions are nontrivial at high temperatures, though the effects tend to cancel, and interband transitions yield a substantial contribution. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2310_09282 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Phonon thermal transport in UO$_2$ via self-consistent perturbation theory Zhou, Shuxiang Xiao, Enda Ma, Hao Gofryk, Krzysztof Jiang, Chao Manley, Michael E. Hurley, David H. Marianetti, Chris A. Materials Science Strongly Correlated Electrons Computing thermal transport from first-principles in UO$_2$ is complicated due to the challenges associated with Mott physics. Here we use irreducible derivative approaches to compute the cubic and quartic phonon interactions in UO$_2$ from first-principles, and we perform enhanced thermal transport computations by evaluating the phonon Green's function via self-consistent diagrammatic perturbation theory. Our predicted phonon lifetimes at $T=600$ K agree well with our inelastic neutron scattering measurements across the entire Brillouin zone, and our thermal conductivity predictions agree well with previous measurements. Both the changes due to thermal expansion and self-consistent contributions are nontrivial at high temperatures, though the effects tend to cancel, and interband transitions yield a substantial contribution. |
| title | Phonon thermal transport in UO$_2$ via self-consistent perturbation theory |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2310.09282 |