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Carbon vacancy network mediated hydrogen trapping at the α-Fe/VC interface.

Linxian Li1, Huifang Lan1, Shuai Tang1

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Carbon vacancies in vanadium carbide (VC) are crucial for trapping and diffusing hydrogen in high-strength steels. Understanding these mechanisms helps in developing materials resistant to hydrogen embrittlement.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Computational Materials Science

Background:

  • Hydrogen embrittlement is a critical failure mechanism in high-strength steels.
  • Vanadium carbide (VC) precipitates are known hydrogen traps, but their exact role is debated.

Purpose of the Study:

  • Investigate hydrogen trapping and diffusion at the alpha-Fe/VC interface.
  • Elucidate the role of carbon vacancies in these processes using first-principles calculations.

Main Methods:

  • First-principles calculations (Density Functional Theory).
  • Analysis of hydrogen interaction with interfacial and bulk VC structures.
  • Calculation of activation energies for hydrogen diffusion.

Main Results:

  • Interfacial carbon vacancies promote hydrogen approach in the xy-plane.
  • Connected vacancy networks facilitate hydrogen diffusion from steel into VC.
  • Hydrogen preferentially enters VC via nearest-neighbor carbon vacancies.
  • Calculated hydrogen escape activation energies align with experimental data.

Conclusions:

  • Interfacial and connected carbon vacancies are key to hydrogen diffusion and trapping in VC.
  • Atomistic insights provided can guide the design of hydrogen-resistant steels.