First-principles thermodynamic calculations for δ-Pu and ε-Pu

Yi Wang, Yunfeng Sun

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With the aim of investigating several long-standing issues, e.g. the equilibrium atomic volumes of the high-temperature δ-phase (fcc) and ε-phase (bcc) of plutonium metal, a first-principles thermodynamic calculation has been carried out on the basis of (i) accurate calculations of 0 K total energies with the full-potential linearized augmented-plane-wave method within the generalized gradient approximation to the exchange-correlational functional and (ii) the newly developed classical mean-field statistics where both the cold and thermal parts of the Helmholtz free energy are derived entirely from the 0 K total energy. The calculated results show that at 0 K the antiferromagnetic states are energy preferable, both for the fcc and for the bcc phases. For the first time, an ab initio thermodynamic calculation gives calculated atomic volumes for δ-Pu and ε-Pu: these are, respectively, 24.97 angstroms3 and 23.82 angstroms3, which are very comparable with the corresponding experimental values of 24.89 angstroms3 and 24.29 angstroms3.

Original languageEnglish (US)
JournalJournal of Physics Condensed Matter
Issue number21
StatePublished - May 29 2000


All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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