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Carbon vacancy network mediated hydrogen trapping at the α-Fe/VC interface
Linxian Li1, Huifang Lan1, Shuai Tang1
1State Key Laboratory of Digital Steel, Northeastern University, Shenyang 110819, China.
Physical Chemistry Chemical Physics : PCCP
|January 16, 2026
Summary
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.
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.
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