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Abstract
Based on first-principle calculations, we have systematically explored the nature of the elastic stability and the δ-δ′-ε phase transitions in pure Pu at high temperature. It is found that, both the electron-phonon coupling and the spin fluctuation effects tend to decrease the tetragonal elastic constant (C′) of δ-Pu, accounting for its anomalous softening at high temperature. The lattice thermal expansion together with the electron-phonon coupling can stiffen C′ of ε-Pu, promoting its mechanical stability at high temperature. The δ-ε transition is calculated to take place around 750–800 K, and is dominated by the phonon vibration. The δ′ intermediate phase is realized around 750 K mainly because of the thermal spin fluctuation.
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1 College of Physical Science and Technology, Shenyang Normal University, Shenyang, China; Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China
2 Department of Materials Science and Engineering, KTH - Royal Institute of Technology, Stockholm, Sweden; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Uppsala, Sweden; School of Physics and Optoelectronic Technology & College of Advanced Science and Technology Dalian University of Technology, Dalian, China
3 Department of Materials Science and Engineering, KTH - Royal Institute of Technology, Stockholm, Sweden; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Uppsala, Sweden; Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics, Budapest, Hungary