TY - JOUR

T1 - Impact of the segregation energy spectrum on the enthalpy and entropy of segregation

AU - Scheiber, Daniel

AU - Romaner, Lorenz

N1 - Publisher Copyright: © 2021 Acta Materialia Inc.

PY - 2021/12

Y1 - 2021/12

N2 - Substantial disagreement exists for segregation energies between experimentally measured and first principles calculated values. To resolve this standing issue, we computed segregation of five different elements to the same grain boundaries as studied in an previous experimental investigation. We show that the multi-site nature of segregation leads to a strong artificial temperature dependence in the single site effective segregation energy. Taking this into account leads to a highly improved agreement between experiment and theory and clarifies the nature of experimentally determined segregation enthalpies and entropies.

AB - Substantial disagreement exists for segregation energies between experimentally measured and first principles calculated values. To resolve this standing issue, we computed segregation of five different elements to the same grain boundaries as studied in an previous experimental investigation. We show that the multi-site nature of segregation leads to a strong artificial temperature dependence in the single site effective segregation energy. Taking this into account leads to a highly improved agreement between experiment and theory and clarifies the nature of experimentally determined segregation enthalpies and entropies.

UR - http://www.scopus.com/inward/record.url?scp=85117863253&partnerID=8YFLogxK

U2 - 10.1016/j.actamat.2021.117393

DO - 10.1016/j.actamat.2021.117393

M3 - Article

VL - 221.2021

JO - Acta materialia

JF - Acta materialia

SN - 1359-6454

IS - December

M1 - 117393

ER -