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The Effect of Symmetrically Tilt Grain Boundary of Aluminum on Hydrogen Diffusion


High-strength aluminum alloys are widely used in industry. Hydrogen embrittlement greatly reduces the performance and service safety of aluminum alloys. The hydrogen traps in aluminum profoundly affect the hydrogen embrittlement of aluminum. Here, we took a coincidence-site lattice (CSL) symmetrically tilted grain boundary (STGB) Σ5(120)[001] as an example to carry out molecular dynamics (MD) simulations of hydrogen diffusion in aluminum at different temperatures, and to obtain results and rules consistent with the experiment. At 700 K, three groups of MD simulations with concentrations of 0.5, 2.5 and 5 atomic % hydrogen (at. % H) were carried out for STGB models at different angles. By analyzing the simulation results and the MSD curves of hydrogen atoms, we found that, in the low hydrogen concentration of STGB models, the grain boundaries captured hydrogen atoms and hindered their movement. In high-hydrogen-concentration models, the diffusion rate of hydrogen atoms was not affected by the grain boundaries. The analysis of the simulation results showed that the diffusion of hydro-gen atoms at the grain boundary is anisotropic.

Funding source: This work was financially supported by the National Natural Science Foundation of China (51975510).
Related subjects: Safety

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