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A charge-optimized many-body potential for the U-UO2-O2 system.

Yangzhong Li1, Tao Liang, Susan B Sinnott

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A new charge-optimized many-body (COMB) potential for uranium dioxide (UO2) accurately simulates uranium oxidation and defect energies. This potential enables modeling of uranium-oxygen systems, advancing materials science research.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nuclear Engineering

Background:

  • Previous charge-optimized many-body (COMB) potentials existed for metallic alpha-uranium (α-U) and gaseous oxygen (O2).
  • Simulating uranium oxidation and uranium dioxide (UO2) behavior requires accurate interatomic potentials.

Purpose of the Study:

  • To develop a new COMB potential for UO2 capable of simulating U-UO2-O2 systems.
  • To validate the potential's accuracy in reproducing UO2 properties and defect energies.
  • To investigate uranium oxidation mechanisms and phase transformations.

Main Methods:

  • Development of a new COMB interatomic potential for UO2.
  • Simulation of stoichiometric and non-stoichiometric UO2 intrinsic defects.
  • Modeling of the α-U + O2 → UO2 phase transformation.
  • Analysis of oxygen molecule interstitial behavior in α-U.

Main Results:

  • The new UO2 potential accurately reproduces lattice parameters, elastic constants, and defect formation energies.
  • It is the first rigid-ion potential to correctly deviate from the Cauchy relation.
  • The potential accurately determines defect energies for non-stoichiometric intrinsic point defects in UO2.
  • Simulations revealed oxygen molecule decomposition in α-U and identified a uranium oxidation mechanism.

Conclusions:

  • The developed COMB potential provides a reliable tool for simulating UO2 and related systems.
  • It advances the understanding of uranium oxidation and defect behavior in nuclear materials.
  • The potential enables accurate modeling of phase transformations and defect energetics.