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Characterization of Full Set Material Constants and Their Temperature Dependence for Piezoelectric Materials Using Resonant Ultrasound Spectroscopy
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Lattice dynamics and elasticity for ε-plutonium.

Per Söderlind1

  • 1Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA. soderlind@llnl.gov.

Scientific Reports
|April 27, 2017
PubMed
Summary

This study presents the first lattice dynamics and elasticity data for plutonium's high-temperature phase using first-principles calculations. The findings provide crucial insights into the mechanical properties of this actinide metal.

Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Physics

Background:

  • The high-temperature epsilon (ε) phase of plutonium, characterized by a body-centered cubic (bcc) structure, is crucial for understanding actinide metal behavior.
  • Fundamental knowledge of this phase is essential for interpreting plutonium's phase diagram and modeling its high-temperature properties.

Purpose of the Study:

  • To predict lattice dynamics and elastic properties of the ε phase of plutonium.
  • To establish the first reliable dataset for lattice dynamics and elasticity of ε-Pu.
  • To provide a foundation for understanding the mechanical stability of high-temperature actinide phases.

Main Methods:

  • Utilizing first-principles electronic structure calculations.
  • Employing a self-consistent phonon method that incorporates phonon-phonon interactions and strong anharmonicity.

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  • Deriving accurate atomic forces from relativistic, parameter-free density-functional theory.

    • Main Results:

    • The study provides the first comprehensive lattice dynamics and elasticity data for the ε phase of plutonium.
    • Calculated results suggest reasonable mechanical properties, although direct experimental comparison is lacking.
    • Dynamical mean-field theory (DMFT) calculations suggest potential mechanical instability, highlighting the need for further investigation.

    Conclusions:

    • This work establishes essential data for the high-temperature bcc phase of plutonium, a common structure in actinide metals.
    • The findings are critical for accurate phase diagram interpretation and high-temperature property modeling.
    • Further research is needed to reconcile these findings with theoretical predictions of instability.