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Engineering Oxidation-Resistant Uranium Mononitride Surfaces via Thermodynamically Stable (111) Facets.

Ruizhi Qiu1

  • 1Institute of Materials, China Academy of Engineering Physics, Mianyang 621907, Sichuan, China.

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|June 13, 2026
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Summary

Uranium mononitride (UN) fuel resists oxidation via a dominant (111) surface, unlike the (100) facet. Engineering this texture enhances UN fuel performance and safety in nuclear reactors.

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Area of Science:

  • Materials Science
  • Nuclear Engineering
  • Computational Chemistry

Background:

  • Uranium mononitride (UN) is a promising nuclear fuel due to its advantageous properties.
  • Rapid oxidation of UN in hydrothermal accident scenarios limits its deployment.
  • Current mitigation strategies negatively impact UN's performance.

Purpose of the Study:

  • Investigate the facet-dependent oxidation resistance of UN.
  • Identify intrinsic solutions for enhancing UN's stability.
  • Establish design principles for oxidation-resistant UN fuel.

Main Methods:

  • First-principles calculations.
  • Hubbard-corrected density-functional theory (DFT+U).
  • Analysis of surface energy and oxygen adsorption on UN facets.

Main Results:

  • The N-terminated (111) UN surface is thermodynamically dominant with low surface energy (0.36 J/m²).
  • Oxygen adsorption is thermodynamically forbidden on the (111) facet (+0.68 eV), unlike the (100) facet (-1.57 eV).
  • Surface reconstruction on the (111) facet strengthens U-N bonds and creates a U⁵⁺-like electronic state, conferring inertness.

Conclusions:

  • Facet-dependent oxidation resistance is an intrinsic property of UN.
  • The (111) facet offers superior oxidation resistance compared to the (100) facet.
  • Engineering a strong ⟨111⟩ texture is crucial for developing high-performance, oxidation-resistant UN nuclear fuel.