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Abstract <p>Al alloys are vulnerable to hydrogen embrittlement under corrosive environment. Improving the hydrogen embrittlement resistance demands the fundamental understanding of intricate hydrogen–solute interactions at grain boundaries (GBs). Here, first-principles calculations were performed to investigate hydrogen-induced GB weakening under different solute conditions and hydrogen environment to mimic more realistic corrosion processes. It has been&#xa0;found that hydrogen-induced GB embrittlement is aggravated in the residence of Mg, in contrast to the mitigating effect for segregated Cu and the neglectable effect for Zn. This study underscores the importance of solute interactions and hydrogen–solute interactions in hydrogen-induced intergranular fracture.</p> Impact statement <p>The urgency to enhance hydrogen embrittlement resistance in Al alloys used in engineering application makes understanding atomic-level solute–hydrogen interactions essential. Our article contributes novel findings on hydrogen embrittlement mechanisms, specifically in relation to grain-boundary chemistry, solute segregation behavior, and the electronic charge distribution affected by hydrogen.</p> <p>This study offers a detailed examination of solute–hydrogen interactions at aluminum grain boundaries using density functional theory calculations, providing essential insights into hydrogen embrittlement mechanisms. We analyzed grain-boundary and surface energies relative to hydrogen chemical potential and solute segregation, revealing how solute elements such as Mg and Cu distinctly influence hydrogen embrittlement susceptibility. This work provides a framework to optimize alloy compositions for improved hydrogen embrittlement resistance, particularly relevant for high-strength Al alloys in corrosive or hydrogen-rich environments.</p> Graphical abstract <p></p>

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The solute effects on hydrogen-induced decohesion in Al grain boundary

  • 期刊论文

  • 发表日期：

    2026年2月13日

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  • Fuhua Cao,
  • Ting Chen,
  • Huanke Peng,
  • Zheyu He,
  • Yiren Wang

摘要

Abstract

Al alloys are vulnerable to hydrogen embrittlement under corrosive environment. Improving the hydrogen embrittlement resistance demands the fundamental understanding of intricate hydrogen–solute interactions at grain boundaries (GBs). Here, first-principles calculations were performed to investigate hydrogen-induced GB weakening under different solute conditions and hydrogen environment to mimic more realistic corrosion processes. It has been found that hydrogen-induced GB embrittlement is aggravated in the residence of Mg, in contrast to the mitigating effect for segregated Cu and the neglectable effect for Zn. This study underscores the importance of solute interactions and hydrogen–solute interactions in hydrogen-induced intergranular fracture.

Impact statement

The urgency to enhance hydrogen embrittlement resistance in Al alloys used in engineering application makes understanding atomic-level solute–hydrogen interactions essential. Our article contributes novel findings on hydrogen embrittlement mechanisms, specifically in relation to grain-boundary chemistry, solute segregation behavior, and the electronic charge distribution affected by hydrogen.

This study offers a detailed examination of solute–hydrogen interactions at aluminum grain boundaries using density functional theory calculations, providing essential insights into hydrogen embrittlement mechanisms. We analyzed grain-boundary and surface energies relative to hydrogen chemical potential and solute segregation, revealing how solute elements such as Mg and Cu distinctly influence hydrogen embrittlement susceptibility. This work provides a framework to optimize alloy compositions for improved hydrogen embrittlement resistance, particularly relevant for high-strength Al alloys in corrosive or hydrogen-rich environments.

Graphical abstract