Calculated phonon spectra of plutonium at high temperatures

X. Dai, S. Y. Savrasov, G. Kotliar, A. Migliori, H. Ledbetter, E. Abrahams

Research output: Contribution to journalArticlepeer-review

218 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)953-955
Number of pages3
JournalScience
Volume300
Issue number5621
DOIs
StatePublished - May 9 2003

All Science Journal Classification (ASJC) codes

  • General

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