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• W4224861837 abstract "The interaction of alloying elements with grain boundaries (GBs) influences many phenomena, such as microstructural evolution and transport. While GB solute segregation has been the subject of active research in recent years, most studies focus on ground-state GB structures, i.e., lowest energy GBs. The impact of GB metastability on solute segregation remains poorly understood. Herein, we leverage atomistic simulations to generate metastable structures for a series of [001] and [110] symmetric tilt GBs in a model Al-Mg system and quantify Mg segregation to individual sites within these boundaries. Our results show large variations in the atomic Voronoi volume due to GB metastability, which are found to influence the segregation energy. The atomistic data are then used to train a Gaussian Process machine learning model, which provides a probabilistic description of the GB segregation energy in terms of the local atomic environment. In broad terms, our approach extends existing GB segregation models by accounting for variability due to GB metastability, where the segregation energy is treated as a distribution rather than a single-valued quantity." @default.
• W4224861837 created "2022-04-27" @default.
• W4224861837 creator A5004951902 @default.
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• W4224861837 date "2022-04-23" @default.
• W4224861837 modified "2023-10-16" @default.
• W4224861837 title "Atomistic and machine learning studies of solute segregation in metastable grain boundaries" @default.
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• W4224861837 doi "https://doi.org/10.1038/s41598-022-10566-5" @default.
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