Actions for Phase equilibria in the U-Si system from first-principles calculations [electronic resource].

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Phase equilibria in the U-Si system from first-principles calculations [electronic resource].

Published
Washington, D.C. : United States. National Nuclear Security Administration, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
pages 216-223 : digital, PDF file
Additional Creators
Los Alamos National Laboratory, United States. National Nuclear Security Administration, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
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 (Ueff > 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. In conclusion, 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.
Report Numbers
E 1.99:la-ur--16-21445
la-ur--16-21445
Subject(s)
Note
Published through SciTech Connect.
07/08/2016.
"la-ur--16-21445"
Journal of Nuclear Materials 479 C ISSN 0022-3115 AM
Mark J. Noordhoek; Theodore M. Besmann; Anders David Ragnar Andersson; Simon C. Middleburgh; Aleksandr Chernatynskiy.
Funding Information
AC52-06NA25396
View MARC record | catkey: 24060540