Temperature dependence of solute segregation energies at W GBs from first principles

Daniel Scheiber, Maxim N. Popov, Lorenz Romaner

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Grain boundary segregation energies of solute elements play a decisive role for alloy design. So far, the temperature dependence of these energies has been neglected in first principles modelling, whereas in experimental assessments, they received a lot of attention. We compute the free energies of segregation from first principles for typical alloying elements and find that the vibrational contribution to segregation energies is substantial and affects solute enrichment. Our results clarify the origin of the entropy of segregation, which has been discussed so far only on experimental basis.

Original languageEnglish
Article number115059
Number of pages5
JournalScripta materialia
Issue number1 January
Early online date22 Sept 2022
Publication statusPublished - 1 Jan 2023

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