Journal
JOURNAL OF NUCLEAR MATERIALS
Volume 479, Issue -, Pages 216-223Publisher
ELSEVIER
DOI: 10.1016/j.jnucmat.2016.07.006
Keywords
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Funding
- U.S. Department of Energy, Office of Nuclear Energy, Fuel Cycle RD Program
- Consortium for Advanced fuels for enhanced Accident Tolerance (CARAT) collaboration
- U.S. Department of Energy, Office of Nuclear Energy, Nuclear Energy Advanced Modeling and Simulation (NEAMS) program
- National Nuclear Security Administration of the U.S. Department of Energy [DEAC52-06NA25396]
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Density functional theory calculations have been used with spin-orbit coupling and on-site Coulomb correction (GGA + U) methods to investigate the U-Si system. Structural prediction methods were employed to identify alternate stable structures. Convex hulls of the U-Si system were constructed for each of the methods to highlight the competing energetics of various phases. For GGA calculations, new structures are predicted to be dynamically stable, but these have not been experimentally observed. When the GGA + U (U-eff > 1.3 eV) method is considered, the experimentally observed structures are predicted to be energetically preferred. Phonon calculations were used to investigate the energy predictions and showed that the use of the GGA + U method removes the significant imaginary frequencies observed for U3Si2 when the correction is not considered. Total and partial electron density of states calculations were also performed to understand the role of GGA + U methods and orbitals on the bonding and stability of U-Si compounds. (C) 2016 Elsevier B.V. All rights reserved.
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