Export citation

Export citation

Choose format for download:

Download Citation
  • Letter

Huge anharmonic effects in delta plutonium

François Bottin1,2, Romuald Béjaud1,2, Bernard Amadon1,2, Lucas Baguet1,2, Marc Torrent1,2, Aloïs Castellano1,2,3, and Johann Bouchet1,2,4

  • 1CEA, DAM, DIF, F-91297 Arpajon, France
  • 2Université Paris-Saclay, CEA, Laboratoire Matière en Conditions Extrêmes, 91680 Bruyères-le-Châtel, France
  • 3Nanomat group, QMAT center, CESAM research unit and European Theoretical Spectroscopy Facility, Université de Liège, allée du 6 août, 19, B-4000 Liège, Belgium
  • 4CEA, DES, IRESNE, DEC, Cadarache, F-13018 St Paul Les Durance, France

Phys. Rev. B 109, L060304 – Published 26 February, 2024

DOI: https://doi.org/10.1103/PhysRevB.109.L060304

Abstract

Several long-debated dynamical and elastic unusual properties of δ-Pu are captured within a unified theoretical framework. This outcome is achieved owing to machine learning accelerated ab initio simulations enabling a fine description of strong electronic correlations and explicit temperature effects. First, the experimental negative thermal expansion and equilibrium volume of pure δ-Pu are correctly depicted. Second, the extreme softening of the phonon spectrum, related to huge anharmonic effects, is demonstrated to be responsible for the anomalous decrease of the bulk modulus with temperature, as measured experimentally. Lastly, our model successfully reproduces experimental elastic properties of alloyed δ-Pu between T=100 and 800K.

Physics Subject Headings (PhySH)

Authorization Required

We need you to provide your credentials before accessing this content.

Supplemental Material (Subscription Required)

References (Subscription Required)

Outline

Information

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation