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First-principles study on surface and internal hydrogen diffusion of Y2O3.

Weihao Ye1, Chuan-Hui Zhang1, Liwu Jiang1

  • 1National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing, 102206, China. zhangch@ustb.edu.cn.

Physical Chemistry Chemical Physics : PCCP
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Summary

Yttrium oxide (Y2O3) coatings effectively prevent hydrogen permeation in alloys. This study reveals surface oxygen vacancies are key to hydrogen diffusion into Y2O3, offering insights for improved hydrogen resistance.

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Area of Science:

  • Materials Science
  • Surface Science
  • Hydrogen Embrittlement

Background:

  • Yttrium oxide (Y2O3) is a crucial coating material for preventing hydrogen permeation in alloys.
  • Limited research exists on the performance and hydrogen interaction mechanisms of Y2O3 coatings under hydrogen exposure.

Purpose of the Study:

  • To investigate hydrogen adsorption and diffusion mechanisms within Y2O3.
  • To elucidate the role of surface oxygen vacancies in hydrogen permeation through Y2O3 coatings.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to model hydrogen adsorption and diffusion on Y2O3 surfaces.
  • Surface energy calculations identified the most stable Y2O3 surface termination (O-layer).
  • Migration energy barriers for hydrogen diffusion were computed, considering interstitial sites and vacancies.

Main Results:

  • The O-layer terminated Y2O3 surface is energetically favorable.
  • Unsaturated oxygen atoms on the surface facilitate hydrogen adsorption.
  • Surface oxygen vacancies act as crucial intermediate sites, lowering the energy barrier for hydrogen diffusion into the Y2O3 bulk.
  • Hydrogen diffusion pathways were identified through octahedral and tetrahedral interstitial sites.
  • Calculated hydrogen diffusion coefficients and permeability closely match experimental data.

Conclusions:

  • Surface oxygen vacancies significantly enhance hydrogen diffusion into Y2O3.
  • Understanding these mechanisms provides a theoretical basis for designing more effective Y2O3 coatings with improved hydrogen resistance.
  • The findings contribute to mitigating hydrogen embrittlement in alloys utilizing Y2O3 protective layers.