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

Daniel Scheiber, Lorenz Romaner

Research output: Contribution to journalArticleResearchpeer-review

Abstract

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.

Original languageEnglish
Article number117393
Number of pages8
JournalActa materialia
Volume221.2021
Issue numberDecember
Early online date26 Oct 2021
DOIs
Publication statusPublished - Dec 2021

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