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Mesoscale Modeling And Machine Learning Studies Of Grain Boundary Segregation In Metallic Alloys, Malek Alkayyali

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Nearly all structural and functional materials are polycrystalline alloys; they are composed of differently oriented crystalline grains that are joined at internal interfaces termed grain boundaries (GBs). It is well accepted that GB dynamics play a critical role in many phenomena during materials processing or under operating environments. Of particular interest are GB migration and grain growth processes, as they influence many crystal-size dependent properties, such as mechanical strength and electrical conductivity.

In metallic alloys, GBs offer a plethora of preferential atomic sites for alloying elements to occupy. Indeed, recent experimental studies employing in-situ microscopy revealed strong GB solute segregation …