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

Yi Wang, Yunfeng Sun

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70 Scopus citations


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)
Pages (from-to)L311-L316
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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