Structure stability of (U, Pu) C and (U, Pu) N compositions
Abstract Atomic scale computer simulations based on density functional theory (DFT) are used to calculate the formation energies and structures associated with phases in the U–N, Pu–N, U–C and Pu–C systems. Stable phases across the compositional spaces, from the metal to the nitrogen gas or graphite...
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Nature Portfolio
2025-06-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-03910-y |
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| author | William A. Watson Sophie Cooper Matthew Horton Robin W. Grimes |
| author_facet | William A. Watson Sophie Cooper Matthew Horton Robin W. Grimes |
| author_sort | William A. Watson |
| collection | DOAJ |
| description | Abstract Atomic scale computer simulations based on density functional theory (DFT) are used to calculate the formation energies and structures associated with phases in the U–N, Pu–N, U–C and Pu–C systems. Stable phases across the compositional spaces, from the metal to the nitrogen gas or graphite end members, are identified using convex hull analysis. Many predicted phases correspond to those known from experimental phase diagrams (e.g. UN, U2N3; PuN; UC, U2C3; Pu2C3). However, many phases only sit on the convex hull upon inclusion of a suitably characterised Hubbard parameter (i.e. DFT + U). A nonstoichiometric composition of UN2−x is identified on the U–N convex hull but others, including stoichiometric UN2, are close to the line. A stoichiometric structure for Pu3C2 with $$R\overline{3}c$$ symmetry is identified, alongside which a nonstoichiometric PuC1−x phase has a similar energy. |
| format | Article |
| id | doaj-art-691256d3e08940b38c4e3e0b12c85cea |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-691256d3e08940b38c4e3e0b12c85cea2025-08-20T02:30:41ZengNature PortfolioScientific Reports2045-23222025-06-0115111310.1038/s41598-025-03910-yStructure stability of (U, Pu) C and (U, Pu) N compositionsWilliam A. Watson0Sophie Cooper1Matthew Horton2Robin W. Grimes3Department of Materials, Imperial College LondonUnited Kingdom National Nuclear Laboratory LimitedUnited Kingdom National Nuclear Laboratory LimitedDepartment of Materials, Imperial College LondonAbstract Atomic scale computer simulations based on density functional theory (DFT) are used to calculate the formation energies and structures associated with phases in the U–N, Pu–N, U–C and Pu–C systems. Stable phases across the compositional spaces, from the metal to the nitrogen gas or graphite end members, are identified using convex hull analysis. Many predicted phases correspond to those known from experimental phase diagrams (e.g. UN, U2N3; PuN; UC, U2C3; Pu2C3). However, many phases only sit on the convex hull upon inclusion of a suitably characterised Hubbard parameter (i.e. DFT + U). A nonstoichiometric composition of UN2−x is identified on the U–N convex hull but others, including stoichiometric UN2, are close to the line. A stoichiometric structure for Pu3C2 with $$R\overline{3}c$$ symmetry is identified, alongside which a nonstoichiometric PuC1−x phase has a similar energy.https://doi.org/10.1038/s41598-025-03910-yUNPuNUCPuCDFTStructure stability |
| spellingShingle | William A. Watson Sophie Cooper Matthew Horton Robin W. Grimes Structure stability of (U, Pu) C and (U, Pu) N compositions Scientific Reports UN PuN UC PuC DFT Structure stability |
| title | Structure stability of (U, Pu) C and (U, Pu) N compositions |
| title_full | Structure stability of (U, Pu) C and (U, Pu) N compositions |
| title_fullStr | Structure stability of (U, Pu) C and (U, Pu) N compositions |
| title_full_unstemmed | Structure stability of (U, Pu) C and (U, Pu) N compositions |
| title_short | Structure stability of (U, Pu) C and (U, Pu) N compositions |
| title_sort | structure stability of u pu c and u pu n compositions |
| topic | UN PuN UC PuC DFT Structure stability |
| url | https://doi.org/10.1038/s41598-025-03910-y |
| work_keys_str_mv | AT williamawatson structurestabilityofupucandupuncompositions AT sophiecooper structurestabilityofupucandupuncompositions AT matthewhorton structurestabilityofupucandupuncompositions AT robinwgrimes structurestabilityofupucandupuncompositions |