Effect of Strain and Alloying Elements on Hydrogen Trapping of Vacancy

HUANG Pu; CHENG Lin; XU Zemin; XIA Kai; HU Chengyang; WU Kaiming

doi:10.3969/j.issn.1674-6457.2026.01.022

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Journal of Netshape Forming Engineering ›› 2026, Vol. 18 ›› Issue (1) : 236-247. DOI: 10.3969/j.issn.1674-6457.2026.01.022

Iron and Steel Forming

Effect of Strain and Alloying Elements on Hydrogen Trapping of Vacancy

HUANG Pu^a, CHENG Lin^a,b,*, XU Zemin^b, XIA Kai^b, HU Chengyang^b, WU Kaiming^a,b

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Abstract

The work aims to elucidate the mechanisms by which strain, substitutional alloying elements, and interstitial alloying elements affect hydrogen trapping at vacancies in body-centered cubic (BCC) iron, thereby providing theoretical guidance for enhancing hydrogen embrittlement resistance in steels. Based on first-principles calculations within the framework of density functional theory, the effects of uniaxial strain and various alloying elements on the binding energy of hydrogen-vacancy complexes in BCC iron were systematically investigated and the electronic charge density distributions and density of states were calculated and analyzed. The uniaxial strain reduced the vacancy formation energy and induced a pronounced anisotropy in hydrogen trapping behavior: hydrogen binding energy at vacancies aligned parallel to the strain axis was enhanced, while it was weakened in directions perpendicular to the axis. Substitutional alloying elements (Mn, Si, Cr, Mo, Ti, W, Li, Al, Cu, Ni, Co, and V) modulated the local electronic structure and lattice distortion, leading to orientation-dependent enhancement or suppression of hydrogen trapping. Interstitial elements (C and N) caused significant lattice distortion and electronic redistribution, generating two energetically favorable hydrogen trapping sites around the vacancy. These results uncover the microscopic mechanisms by which strain and alloying elements affect hydrogen-vacancy interactions in BCC iron. Strain-induced lattice distortion exhibits directional control over hydrogen trapping capacity, while the atomic size and electronic characteristics of alloying elements play a decisive role in modulating hydrogen-vacancy binding. These results provide essential theoretical insights for the design of advanced alloys with improved resistance to hydrogen embrittlement.

Key words

hydrogen embrittlement / vacancy / alloying elements / steel / first-principles calculation

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HUANG Pu, CHENG Lin, XU Zemin, XIA Kai, HU Chengyang, WU Kaiming. Effect of Strain and Alloying Elements on Hydrogen Trapping of Vacancy[J]. Journal of Netshape Forming Engineering. 2026, 18(1): 236-247 https://doi.org/10.3969/j.issn.1674-6457.2026.01.022

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