skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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:
 [1]
  1. 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}
}