DFT survey of H, He, B, C, N, O, P, S at six CSL grain boundaries in ferritic iron finds B and C strengthen cohesion while He, O, S act as powerful decohesives, with public data release.
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An extended dual-solute framework predicts co-segregation bounds in multicomponent alloys by machine-learning pairwise segregation energies that include solute-solute interactions and is validated on magnesium systems.
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Grain boundary segregation of light elements and their effects on cohesion in ferritic steels
DFT survey of H, He, B, C, N, O, P, S at six CSL grain boundaries in ferritic iron finds B and C strengthen cohesion while He, O, S act as powerful decohesives, with public data release.
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Predicting co-segregation in multicomponent alloys with solute-solute interactions
An extended dual-solute framework predicts co-segregation bounds in multicomponent alloys by machine-learning pairwise segregation energies that include solute-solute interactions and is validated on magnesium systems.