TY - JOUR

T1 - Temperature dependence of solute segregation energies at W GBs from first principles

AU - Scheiber, Daniel

AU - Popov, Maxim N.

AU - Romaner, Lorenz

N1 - Publisher Copyright: © 2022 Acta Materialia Inc.

PY - 2023/1/1

Y1 - 2023/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85138448312&partnerID=8YFLogxK

U2 - 10.1016/j.scriptamat.2022.115059

DO - 10.1016/j.scriptamat.2022.115059

M3 - Article

VL - 222.2023

JO - Scripta materialia

JF - Scripta materialia

SN - 1359-6462

IS - 1 January

M1 - 115059

ER -