Correlation-induced anomalies and extreme sensitivity in fcc-Pu
Abstract
We have used GGA + U density functional theory to study the effects of correlation on the properties of fcc Pu. We found that the structural and elastic properties of fcc-Pu are highly sensitive to the Hubbard U parameter. Within an interval of 0.05 eV of the U parameter, the equilibrium lattice constants of fcc-Pu can change from 0.42 to 0.47 nm. While the bulk modulus can drop by a factor of 5 to 10. The pressure derivative, dB/dp, of the bulk modulus can rise dramatically from 5 to 15 and then drop to the negative values before recovering to the more normal values. These observations are partially supported by existing experiments and the prediction of a negative dB/dp need to be tested in future experiments.
- Authors:
-
- Los Alamos National Laboratory
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 960879
- Report Number(s):
- LA-UR-08-06328; LA-UR-08-6328
TRN: US201008%%788
- DOE Contract Number:
- AC52-06NA25396
- Resource Type:
- Journal Article
- Journal Name:
- Philosophical Magazine B
- Additional Journal Information:
- Journal Name: Philosophical Magazine B
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; CORRELATIONS; DENSITY FUNCTIONAL METHOD; ELASTICITY; EQUILIBRIUM; FCC LATTICES; PLUTONIUM; SENSITIVITY; SIMULATION
Citation Formats
Chen, Shao-ping. Correlation-induced anomalies and extreme sensitivity in fcc-Pu. United States: N. p., 2008.
Web.
Chen, Shao-ping. Correlation-induced anomalies and extreme sensitivity in fcc-Pu. United States.
Chen, Shao-ping. 2008.
"Correlation-induced anomalies and extreme sensitivity in fcc-Pu". United States. https://www.osti.gov/servlets/purl/960879.
@article{osti_960879,
title = {Correlation-induced anomalies and extreme sensitivity in fcc-Pu},
author = {Chen, Shao-ping},
abstractNote = {We have used GGA + U density functional theory to study the effects of correlation on the properties of fcc Pu. We found that the structural and elastic properties of fcc-Pu are highly sensitive to the Hubbard U parameter. Within an interval of 0.05 eV of the U parameter, the equilibrium lattice constants of fcc-Pu can change from 0.42 to 0.47 nm. While the bulk modulus can drop by a factor of 5 to 10. The pressure derivative, dB/dp, of the bulk modulus can rise dramatically from 5 to 15 and then drop to the negative values before recovering to the more normal values. These observations are partially supported by existing experiments and the prediction of a negative dB/dp need to be tested in future experiments.},
doi = {},
url = {https://www.osti.gov/biblio/960879},
journal = {Philosophical Magazine B},
number = ,
volume = ,
place = {United States},
year = {Tue Jan 01 00:00:00 EST 2008},
month = {Tue Jan 01 00:00:00 EST 2008}
}
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