Calculated Phonon Spectra of Plutonium at High Temperatures

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Science  09 May 2003:
Vol. 300, Issue 5621, pp. 953-955
DOI: 10.1126/science.1083428

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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.

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