Calculated phonon spectra of plutonium at high temperatures

Authors

X. Dai, Rutgers University–New Brunswick
S. Y. Savrasov, New Jersey Institute of Technology
G. Kotliar, Rutgers University–New Brunswick
A. Migliori, Los Alamos National Laboratory
H. Ledbetter, Los Alamos National Laboratory
E. Abrahams, Rutgers University–New Brunswick

Document Type

Article

Publication Date

5-9-2003

Abstract

We constructed computer-based simulations of the lattice dynamical properties of plutonium using an electronic structure method, which incorporates correlation effects among the f-shell electrons and calculates phonon spectra at arbitrary wavelengths. Our predicted spectrum for the face-centered cubic δ phase agrees well with experiments in the elastic Limit and explains unusually large shear anisotropy of this material. The spectrum of the body-centered cubic phase shows an instability at zero temperature over a broad region of the wave vectors, indicating that this phase is highly anharmonic and can be stabilized at high temperatures by its phonon entropy.

Identifier

0038670235 (Scopus)

Publication Title

Science

External Full Text Location

https://doi.org/10.1126/science.1083428

ISSN

00368075

PubMed ID

12738856

First Page

953

Last Page

955

Issue

5621

Volume

300

Recommended Citation

Dai, X.; Savrasov, S. Y.; Kotliar, G.; Migliori, A.; Ledbetter, H.; and Abrahams, E., "Calculated phonon spectra of plutonium at high temperatures" (2003). Faculty Publications. 14120.
https://digitalcommons.njit.edu/fac_pubs/14120