Grain Boundary Anisotropy and Its Influence on Helium Bubble Nucleation, Growth, and Decohesion in Polycrystalline Iron

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Abstract
The accumulation of helium bubbles at grain boundaries (GBs) critically degrades the mechanical integrity of structural materials in nuclear reactors. While GBs act as sinks for radiation-induced defects, their inherent structural anisotropy leads to complex helium bubble evolution behaviors that remain poorly understood. This work integrates accelerated molecular dynamics simulations and a novel atomic-scale metric, the flexibility volume (V_f), to establish the interplay between GB character, helium segregation, and bubble growth mechanisms in body-centered cubic iron. We demonstrate that V_f, which incorporates both local atomic volume and vibrational properties, qualitatively predicts deformation propensity. Our results reveal that the atomic-scale segregation energy landscape dictates initial helium clustering and subsequent bubble morphology, with low-energy channels in tilt Σ5 boundary facilitating one-dimensional migration while isolated deep traps in twist Σ13 boundary promote larger, rounder bubble morphology. Critically, besides gradual bubble growth via trap mutation mechanism, we identify two distinct stress-relief mechanisms: loop punching in anisotropic tilt Σ5 boundary and interfacial decohesion in twist Σ11 boundary, with the dominant pathway determined by the interplay between bubble morphology and local mechanical softness. This study establishes a fundamental connection between GB crystallographic and energetical anisotropy and helium bubble evolution, providing critical insights for designing radiation-tolerant microstructures.
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