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Updated: Mar 24, 2026

Determining the Mechanical Strength of Ultra-Fine-Grained Metals
Published on: November 22, 2021
Chemomechanical Origin of Hydrogen Trapping at Grain Boundaries in fcc Metals
Xiao Zhou1, Daniel Marchand1, David L McDowell2
1Department of Mining and Materials Engineering, McGill University, Montréal, Québec H3A 0C5, Canada.
Abstract:
Hydrogen embrittlement of metals is widely observed, but its atomistic origins remain little understood and much debated. Combining a unique identification of interstitial sites through polyhedral tessellation and first-principles calculations, we study hydrogen adsorption at grain boundaries in a variety of face-centered cubic metals of Ni, Cu, γ-Fe, and Pd. We discover the chemomechanical origin of the variation of adsorption energetics for interstitial hydrogen at grain boundaries. A general chemomechanical formula is established to provide accurate assessments of hydrogen trapping and segregation energetics at grain boundaries, and it also offers direct explanations for certain experimental observations. The present study deepens our mechanistic understanding of the role of grain boundaries in hydrogen embrittlement and points to a viable path towards predictive microstructure engineering against hydrogen embrittlement in structural metals.
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