Diffusion of oxygen in hypostoichiometric uranium dioxide nanocrystals. A molecular dynamics simulation
A molecular dynamic simulation of diffusion of intrinsic oxygen anions in the bulk of hypostoichiometric UO2-x nanocrystals with a free surface was carried out. The main diffusion mechanism turned out to be the migration of oxygen by the anionic vacancies. It is shown that in the range of values of...
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Uralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. Elʹcina
2021-03-01
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| Series: | Chimica Techno Acta |
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| Online Access: | https://chimicatechnoacta.ru/article/view/4960 |
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| author | K. A. Nekrasov A. E. Galashev D. D. Seitov S. K. Gupta |
| author_facet | K. A. Nekrasov A. E. Galashev D. D. Seitov S. K. Gupta |
| author_sort | K. A. Nekrasov |
| collection | DOAJ |
| description | A molecular dynamic simulation of diffusion of intrinsic oxygen anions in the bulk of hypostoichiometric UO2-x nanocrystals with a free surface was carried out. The main diffusion mechanism turned out to be the migration of oxygen by the anionic vacancies. It is shown that in the range of values of the non-stoichiometry parameter 0.05 £x £ 0.275 the oxygen diffusion coefficient D is weakly dependent on temperature, despite the uniform distribution of the vacancies over the model crystallite. The reliable D values calculated for the temperature T = 923 K are in the range from 3×10-9 to 7×10-8 cm2/s, in quantitative agreement with the experimental data. The corresponding diffusion activation energy is in the range from 0.57 eV to 0.65 eV, depending on the interaction potentials used for the calculations. |
| format | Article |
| id | doaj-art-ebbc3beb9d644a72ac5ca56dad88e735 |
| institution | Kabale University |
| issn | 2411-1414 |
| language | English |
| publishDate | 2021-03-01 |
| publisher | Uralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. Elʹcina |
| record_format | Article |
| series | Chimica Techno Acta |
| spelling | doaj-art-ebbc3beb9d644a72ac5ca56dad88e7352024-12-25T09:36:54ZengUralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. ElʹcinaChimica Techno Acta2411-14142021-03-018110.15826/chimtech.2021.8.1.073904Diffusion of oxygen in hypostoichiometric uranium dioxide nanocrystals. A molecular dynamics simulationK. A. Nekrasov0A. E. Galashev1D. D. Seitov2S. K. Gupta3Institute of High-Temperature Electrochemistry, Yekaterinburg; Ural Federal University, YekaterinburgInstitute of High-Temperature Electrochemistry, YekaterinburgUral Federal University, YekaterinburgSt. Xavier's College, Ahmedabad, GujaratA molecular dynamic simulation of diffusion of intrinsic oxygen anions in the bulk of hypostoichiometric UO2-x nanocrystals with a free surface was carried out. The main diffusion mechanism turned out to be the migration of oxygen by the anionic vacancies. It is shown that in the range of values of the non-stoichiometry parameter 0.05 £x £ 0.275 the oxygen diffusion coefficient D is weakly dependent on temperature, despite the uniform distribution of the vacancies over the model crystallite. The reliable D values calculated for the temperature T = 923 K are in the range from 3×10-9 to 7×10-8 cm2/s, in quantitative agreement with the experimental data. The corresponding diffusion activation energy is in the range from 0.57 eV to 0.65 eV, depending on the interaction potentials used for the calculations.https://chimicatechnoacta.ru/article/view/4960uranium dioxidehypostoichiometryoxygen diffusionnanocrystals |
| spellingShingle | K. A. Nekrasov A. E. Galashev D. D. Seitov S. K. Gupta Diffusion of oxygen in hypostoichiometric uranium dioxide nanocrystals. A molecular dynamics simulation Chimica Techno Acta uranium dioxide hypostoichiometry oxygen diffusion nanocrystals |
| title | Diffusion of oxygen in hypostoichiometric uranium dioxide nanocrystals. A molecular dynamics simulation |
| title_full | Diffusion of oxygen in hypostoichiometric uranium dioxide nanocrystals. A molecular dynamics simulation |
| title_fullStr | Diffusion of oxygen in hypostoichiometric uranium dioxide nanocrystals. A molecular dynamics simulation |
| title_full_unstemmed | Diffusion of oxygen in hypostoichiometric uranium dioxide nanocrystals. A molecular dynamics simulation |
| title_short | Diffusion of oxygen in hypostoichiometric uranium dioxide nanocrystals. A molecular dynamics simulation |
| title_sort | diffusion of oxygen in hypostoichiometric uranium dioxide nanocrystals a molecular dynamics simulation |
| topic | uranium dioxide hypostoichiometry oxygen diffusion nanocrystals |
| url | https://chimicatechnoacta.ru/article/view/4960 |
| work_keys_str_mv | AT kanekrasov diffusionofoxygeninhypostoichiometricuraniumdioxidenanocrystalsamoleculardynamicssimulation AT aegalashev diffusionofoxygeninhypostoichiometricuraniumdioxidenanocrystalsamoleculardynamicssimulation AT ddseitov diffusionofoxygeninhypostoichiometricuraniumdioxidenanocrystalsamoleculardynamicssimulation AT skgupta diffusionofoxygeninhypostoichiometricuraniumdioxidenanocrystalsamoleculardynamicssimulation |