DFT modeling of adsorption onto uranium metal using large-scale parallel computing
- Department of Nuclear, Plasma, and Radiological Engineering, University of Illinois at Urbana-Champaign, Urbana, IL (United States)
There is a dearth of atomistic simulations involving the surface chemistry of 7-uranium which is of interest as the key fuel component of a breeder-burner stage in future fuel cycles. Recent availability of high-performance computing hardware and software has rendered extended quantum chemical surface simulations involving actinides feasible. With that motivation, data for bulk and surface 7-phase uranium metal are calculated in the plane-wave pseudopotential density functional theory method. Chemisorption of atomic hydrogen and oxygen on several un-relaxed low-index faces of 7-uranium is considered. The optimal adsorption sites (calculated cohesive energies) on the (100), (110), and (111) faces are found to be the one-coordinated top site (8.8 eV), four-coordinated center site (9.9 eV), and one-coordinated top 1 site (7.9 eV) respectively, for oxygen; and the four-coordinated center site (2.7 eV), four-coordinated center site (3.1 eV), and three-coordinated top2 site (3.2 eV) for hydrogen. (authors)
- Research Organization:
- American Nuclear Society, 555 North Kensington Avenue, La Grange Park, IL 60526 (United States)
- OSTI ID:
- 22212717
- Resource Relation:
- Conference: M and C 2013: 2013 International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, Sun Valley, ID (United States), 5-9 May 2013; Other Information: Country of input: France; 32 refs.; Related Information: In: Proceedings of the 2013 International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering - M and C 2013| 3016 p.
- Country of Publication:
- United States
- Language:
- English
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