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First-principles calculations of the thermodynamic properties of transuranium elements in a molten salt medium
- Title
- First-principles calculations of the thermodynamic properties of transuranium elements in a molten salt medium
- Authors
- Noh, Seung Hyo; Kwak, Do Hyun; Lee, Juseung; Kang, Joon Hee; Han, Byung Chan
- DGIST Authors
- Noh, Seung Hyo; Kwak, Do Hyun; Lee, Juseung; Kang, Joon Hee; Han, Byung Chan
- Issue Date
- 2014-03
- Citation
- Journal of the Korean Physical Society, 64(6), 806-812
- Type
- Article
- ISSN
- 0374-4884
- Abstract
- We utilized first-principles density-functional-theory (DFT) calculations to evaluate the thermodynamic feasibility of a pyroprocessing methodology for reducing the volume of high-level radioactive materials and recycling spent nuclear fuels. The thermodynamic properties of transuranium elements (Pu, Np and Cm) were obtained in electrochemical equilibrium with a LiCl-KCl molten salt as ionic phases and as adsorbates on a W(110) surface. To accomplish the goal, we rigorously calculated the double layer interface structures on an atomic resolution, on the thermodynamically most stable configurations on W(110) surfaces and the chemical activities of the transuranium elements for various coverages of those elements. Our results indicated that the electrodeposition process was very sensitive to the atomic level structures of Cl ions at the double-layer interface. Our studies are easily expandable to general electrochemical applications involving strong redox reactions of transition metals in non-aqueous solutions. © 2014 The Korean Physical Society.
- URI
- http://hdl.handle.net/20.500.11750/13365
- DOI
- 10.3938/JKPS.64.806
- Publisher
- Springer
- Files:
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- Collection:
- Department of Energy Science and EngineeringEnergy Systems Engineering1. Journal Articles
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