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Atomic-scale analysis of liquid-gallium embrittlement of aluminum grain boundaries

In this work, we explore the role of atomistic-scale energetics on liquid-metal embrittlement of Al due to Ga. Ab initio and molecular mechanics were employed to probe the binding energies of vacancies and segregation energies of Ga for <100>, <110> and <111> STGBs in Al. We found that the GB local arrangements and resulting structural units have a significant influence on the magnitude of vacancy binding energies. For example, the mean vacancy binding energy for <100>, <110>, and <111> STGBs at 1st layer was found to be -0.63 eV, -0.26 eV, and -0.60 eV. However, some GBs exhibited vacancy binding energies closer to bulk values, indicating interfaces with zero sink strength, i.e., these GBs may not provide effective pathways for vacancy diffusion. The results from the present work showed that the GB structure and the associated free volume also play significant roles in Ga segregation and the subsequent embrittlement of Al. The Ga mean segregation energy for <100>, <110> and <111> STGBs at 1st layer was found to be -0.23 eV, -0.12 eV and -0.24 eV, respectively, suggesting a stronger correlation between the GB structural unit, its free volume, and segregation behavior. Furthermore, as the GB free volume increased, the difference in segregation energies between the 1st layer and the 0th layer increased. Thus, the GB character and free volume provide an important key to understanding the degree of anisotropy in various systems. The overall characteristic Ga absorption length scale was found to be about ~10, 8, and 12 layers for <100>, <110>, and <111> STGBs, respectively. Also, a few GBs of different tilt axes with relatively high segregation energies (between 0 and -0.1 eV) at the boundary were also found. This finding provides a new atomistic perspective to the GB engineering of materials with smart GB networks to mitigate or control LME and more general embrittlement phenomena in alloys.