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

Daniel Scheiber, Maxim N. Popov, Lorenz Romaner

Publikation: Beitrag in FachzeitschriftArtikelForschungBegutachtung


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.

FachzeitschriftScripta materialia
Ausgabenummer1 January
Frühes Online-Datum22 Sept. 2022
PublikationsstatusVeröffentlicht - 1 Jan. 2023

Bibliographische Notiz

Funding Information:
The authors gratefully acknowledge the financial support under the scope of the COMET program within the K2 Center “ Integrated Computational Material, Process and Product Engineering (IC-MPPE) ” (Project No 886385 ). This program is supported by the Austrian Federal Ministries for Climate Action, Environment, Energy, Mobility, Innovation and Technology (BMK) and for Digital and Economic Affairs (BMDW), represented by the Austrian Research Promotion Agency (FFG), and the federal states of Styria, Upper Austria and Tyrol. This research was funded also in part by the Austrian Science Fund (FWF) [P 34179-N].

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