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Atomistic properties of γ uranium.

Benjamin Beeler1, Chaitanya Deo, Michael Baskes

  • 1George W Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|February 2, 2012
PubMed
Summary

Atomistic simulations reveal key properties of uranium's high-temperature body-centered cubic (γ) phase. This study provides insights into its mechanical instability, melting point, and defect energies, crucial for understanding uranium behavior.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Nuclear Engineering

Background:

  • The body-centered cubic γ phase of uranium (U) is stable only at high temperatures.
  • This phase is difficult to study experimentally and via first-principles calculations due to its high-temperature stability.
  • Understanding γ-U properties is essential for nuclear materials science and engineering.

Purpose of the Study:

  • To develop and utilize an atomistic simulation method for calculating the properties of the γ phase of uranium.
  • To investigate the mechanical instability of γ-U under pressure.
  • To determine thermodynamic and defect properties of γ-U at various temperatures and pressures.

Main Methods:

  • Development of a modified embedded-atom method (MEAM) interatomic potential for γ-U.
  • Atomistic simulations using the developed MEAM potential.
  • Calculation of equilibrium volume, elastic constants, melting point, heat capacity, enthalpy of fusion, thermal expansion, volume change upon melting, vacancy formation energy, and self-defect formation energy.

Main Results:

  • The developed MEAM potential accurately reproduces known properties of γ-U, including equilibrium volume and elastic constants.
  • Calculated thermodynamic properties (melting point, heat capacity, etc.) show good agreement with experimental data.
  • The low-temperature mechanical instability of γ-U was predicted and found to be suppressed above 17.2 GPa.
  • Vacancy formation energy exhibits a linear trend with pressure, enabling extrapolation to zero pressure.
  • Self-defect formation energy was analyzed as a function of temperature.

Conclusions:

  • The study successfully established a reliable atomistic simulation approach for γ-U properties above 0 K.
  • The findings provide valuable data on the mechanical and thermodynamic behavior of γ-U, particularly its pressure-dependent instability.
  • This work represents the first atomistic investigation of γ-U properties at elevated temperatures using interatomic potentials.