Atomistic understanding of hydrogen bubble-induced embrittlement in tungsten enabled by machine learning molecular dynamics

Abstract

Hydrogen bubble formation within nanoscale voids is a critical mechanism underlying the embrittlement of metallic materials, yet its atomistic origins remains elusive. Here, we present an accurate and transferable machine-learned potential (MLP) for the tungsten-hydrogen binary system within the neuroevolution potential (NEP) framework, trained through active learning on extensive density functional theory data. The developed NEP-WH model reproduces a wide range of lattice and defect properties in tungsten systems, as well as hydrogen solubility, with near first-principles accuracy, while retaining the efficiency of empirical potentials. Crucially, it is the first MLP capable of capturing hydrogen trapping and H\textsubscript{2} formation in nanovoids, with quantitative fidelity. Large-scale machine-learning molecular dynamics simulations reveal a distinct aggregation pathway where planar hydrogen clusters nucleate and grow along \{100\} planes near voids, with hexagonal close-packed structures emerging at their intersections. Under uniaxial tension, these aggregates promote bubble fracture and the development of regular \{100\} cracks, suppressing dislocation activity and resulting in brittle fracture behavior. This work provides detailed atomistic insights into hydrogen bubble evolution and fracture in nanovoids, enables predictive modeling of structural degradation in extreme environments, and advances fundamental understanding of hydrogen-induced damage in structural metals.