A DFT-based framework evaluates dopant segregation and amorphization energy penalties to select Y, Co, and Ni as effective promoters of amorphous grain boundary complexions in W alloys, with validation against experimental sintering data.
Current selection rules are largely empirical, such as those established by Schuler and Rupert 9 that emphasize common predictors of metallic glasses
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A computational alloy design framework for the promotion of amorphous grain boundary complexions
A DFT-based framework evaluates dopant segregation and amorphization energy penalties to select Y, Co, and Ni as effective promoters of amorphous grain boundary complexions in W alloys, with validation against experimental sintering data.