Corrosion of UO2 and ThO2 : A quantum-mechanical investigation
The addition of Th to U-based fuels increases resistance to corrosion due to differences in redox-chemistry and electronic properties between UO2 and ThO2. Quantum-mechanical techniques were used to calculate surface energy trends for ThO2, resulting in (1 1 1) < (1 1 0) < (1 0 0). Adsorption...
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| Veröffentlicht in: | Journal of nuclear materials 2008-04, Vol.375 (3), p.290-310 |
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| container_title | Journal of nuclear materials |
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| creator | SKOMURSKI, F. N SHULLER, L. C EWING, R. C BECKER, U |
| description | The addition of Th to U-based fuels increases resistance to corrosion due to differences in redox-chemistry and electronic properties between UO2 and ThO2. Quantum-mechanical techniques were used to calculate surface energy trends for ThO2, resulting in (1 1 1) < (1 1 0) < (1 0 0). Adsorption energy trends were calculated for water and oxygen on the stable (1 1 1) surface of UO2 and ThO2, and the effect of model set-up on these trends was evaluated. Molecular water is more stable than dissociated water on both binary oxides. Oxidation rates for atomic oxygen interacting with defect-free UO2(1 1 1) were calculated to be extremely slow if no water is present, but nearly instantaneous if water is present. The semi-conducting nature of UO2 is found to enhance the adsorption of oxygen in the presence of water through changes in near-surface electronic structure; the same effect is not observed on the insulating surface of ThO2. |
| doi_str_mv | 10.1016/j.jnucmat.2007.12.007 |
| format | Article |
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Oxidation rates for atomic oxygen interacting with defect-free UO2(1 1 1) were calculated to be extremely slow if no water is present, but nearly instantaneous if water is present. The semi-conducting nature of UO2 is found to enhance the adsorption of oxygen in the presence of water through changes in near-surface electronic structure; the same effect is not observed on the insulating surface of ThO2.</abstract><cop>Amsterdam</cop><pub>Elsevier</pub><doi>10.1016/j.jnucmat.2007.12.007</doi><tpages>21</tpages></addata></record> |
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| ispartof | Journal of nuclear materials, 2008-04, Vol.375 (3), p.290-310 |
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| language | eng |
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| source | Elsevier ScienceDirect Journals Complete |
| subjects | Applied sciences Controled nuclear fusion plants Energy Energy. Thermal use of fuels Exact sciences and technology Fission nuclear power plants Fuels Installations for energy generation and conversion: thermal and electrical energy Nuclear fuels |
| title | Corrosion of UO2 and ThO2 : A quantum-mechanical investigation |
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