A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U study
This study investigates and compares the physical properties of various UX2 (X = O, N, C, Si and S) nuclear fuels using a combination of Density Functional Theory (DFT) and Hubbard U correction parameter (U) to accurately model the electronic structure and account for strong correlation effects amon...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423001494 |
| _version_ | 1797400874757128192 |
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| author | Minhajul Islam |
| author_facet | Minhajul Islam |
| author_sort | Minhajul Islam |
| collection | DOAJ |
| description | This study investigates and compares the physical properties of various UX2 (X = O, N, C, Si and S) nuclear fuels using a combination of Density Functional Theory (DFT) and Hubbard U correction parameter (U) to accurately model the electronic structure and account for strong correlation effects among 5f orbital electrons. Spin-polarized DFT + U method is employed to optimize the structures of the considered compounds. The computational analysis reveals that UO2 and UN2 exhibit Mott-insulating properties, while the remaining UX2 compounds demonstrate metallic nature. To assess the mechanical aspects of these materials, the study evaluates their mechanical stability, Vickers hardness and machinability index through calculations of elastic constants. Notably, all the UX2 fuels are found to be mechanically stable and possess ductility. Both the two-dimensional (2D) and three-dimensional (3D) depictions of the elastic moduli for the analyzed solid fuels demonstrate the presence of elastic anisotropy. The famous Slack's equation is used to determine the lattice thermal conductivity of the UX2 fuels, providing valuable insights into their thermal properties. Among the investigated materials, UC2 exhibits the highest values of Debye temperature and lattice thermal conductivity, which amount to 412 K and 15.73 Wm−1 K−1 at 300 K, respectively. Furthermore, UN2 demonstrates the highest melting temperature. Among the compounds under investigation, UC2 and UN2 fuels exhibit the most minimal thermal expansion and the greatest heat capacity. Based on these findings, UC2 and UN2 emerge as promising alternative fuel materials to UO2 for potential use in nuclear power reactors. This research contributes to the ongoing efforts in identifying alternative fuel materials. |
| first_indexed | 2024-03-09T02:01:54Z |
| format | Article |
| id | doaj.art-8f69d37441cc4a0aa876f9a7001946ab |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-03-09T02:01:54Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-8f69d37441cc4a0aa876f9a7001946ab2023-12-08T04:46:35ZengElsevierChemical Physics Impact2667-02242023-12-017100310A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U studyMinhajul Islam0Bangladesh Atomic Energy Regulatory Authority (BAERA), E-12/A, Agargaon, Dhaka 1207, BangladeshThis study investigates and compares the physical properties of various UX2 (X = O, N, C, Si and S) nuclear fuels using a combination of Density Functional Theory (DFT) and Hubbard U correction parameter (U) to accurately model the electronic structure and account for strong correlation effects among 5f orbital electrons. Spin-polarized DFT + U method is employed to optimize the structures of the considered compounds. The computational analysis reveals that UO2 and UN2 exhibit Mott-insulating properties, while the remaining UX2 compounds demonstrate metallic nature. To assess the mechanical aspects of these materials, the study evaluates their mechanical stability, Vickers hardness and machinability index through calculations of elastic constants. Notably, all the UX2 fuels are found to be mechanically stable and possess ductility. Both the two-dimensional (2D) and three-dimensional (3D) depictions of the elastic moduli for the analyzed solid fuels demonstrate the presence of elastic anisotropy. The famous Slack's equation is used to determine the lattice thermal conductivity of the UX2 fuels, providing valuable insights into their thermal properties. Among the investigated materials, UC2 exhibits the highest values of Debye temperature and lattice thermal conductivity, which amount to 412 K and 15.73 Wm−1 K−1 at 300 K, respectively. Furthermore, UN2 demonstrates the highest melting temperature. Among the compounds under investigation, UC2 and UN2 fuels exhibit the most minimal thermal expansion and the greatest heat capacity. Based on these findings, UC2 and UN2 emerge as promising alternative fuel materials to UO2 for potential use in nuclear power reactors. This research contributes to the ongoing efforts in identifying alternative fuel materials.http://www.sciencedirect.com/science/article/pii/S2667022423001494UX2Nuclear fuelsDFT + UElastic anisotropyThermal conductivity |
| spellingShingle | Minhajul Islam A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U study Chemical Physics Impact UX2 Nuclear fuels DFT + U Elastic anisotropy Thermal conductivity |
| title | A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U study |
| title_full | A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U study |
| title_fullStr | A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U study |
| title_full_unstemmed | A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U study |
| title_short | A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U study |
| title_sort | comparative investigation on the fundamental physical properties of ux2 x o n c si and s solid nuclear fuel materials a dft u study |
| topic | UX2 Nuclear fuels DFT + U Elastic anisotropy Thermal conductivity |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423001494 |
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