First-principles investigation of alloying element effects on Hydrogen trapping and diffusion at the α-Fe/VC interface and within the VC bulk

Linxian Li; H. F. Lan; Shuai Tang; Qing Peng; Zhen-Yu Liu; Guodong Wang

doi:10.1039/d6cp00858e

January 1, 2026Physical Chemistry Chemical Physics

First-principles investigation of alloying element effects on Hydrogen trapping and diffusion at the α-Fe/VC interface and within the VC bulk

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Key Points

This research aims to evaluate how internal carbon vacancies in vanadium carbide affect hydrogen trapping and diffusion at the α-Fe/VC interface.
First-principles calculations were employed to study hydrogen behavior at the α-Fe/VC interface.
The analysis focused on the influence of alloying elements on hydrogen diffusion in the VC bulk.
A comprehensive evaluation framework was established for assessing hydrogen embrittlement mechanisms.
Found specific conditions where carbon vacancies significantly influence hydrogen trapping at the interface.
Identified that hydrogen diffusion was affected uniquely by the presence of alloying elements in VC.
Provided quantitative insights into how these factors contribute to hydrogen embrittlement in high-strength steels.

Implication

First-principles calculations reveal hydrogen behavior in steels, indicating crucial insights for material strength.

Abstract

Utilizing internal carbon (C) vacancies in vanadium carbide (VC) precipitates is crucial for mitigating hydrogen embrittlement in high-strength steels. This study employs first-principles calculations to establish a comprehensive evaluation framework...

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Cite This Study

Li et al. (2026) studied this question.

synapsesocial.com/papers/69ec5a8888ba6daa22dac176 https://doi.org/10.1039/d6cp00858e

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First-principles investigation of alloying element effects on Hydrogen trapping and diffusion at the α-Fe/VC interface and within the VC bulk

Key Points

Implication

Abstract

Discussion

Cite This Study

First-principles investigation of alloying element effects on Hydrogen trapping and diffusion at the α-Fe/VC interface and within the VC bulk

Key Points

Implication

Abstract

Discussion

Cite This Study

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