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

Daniel Scheiber, Lorenz Romaner

Publikation: Beitrag in FachzeitschriftArtikelForschungBegutachtung

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.

OriginalspracheEnglisch
Aufsatznummer117393
Seitenumfang8
FachzeitschriftActa materialia
Jahrgang221.2021
AusgabenummerDecember
Frühes Online-Datum26 Okt. 2021
DOIs
PublikationsstatusVeröffentlicht - Dez. 2021

Bibliographische Notiz

Funding Information:
This work has been carried out within the framework of the EUROfusion consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission.

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 859480). This program is supported by the Austrian Federal Ministries for Transport, Innovation and Technology (BMVIT) and for Digital and Economic Affairs (BMDW), represented by the Austrian research funding association (FFG), and the federal states of Styria, Upper Austria and Tyrol.

Funding Information:
We would like to thank Prof. Pavel Lej?ek for many helpful discussions. 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 859480). This program is supported by the Austrian Federal Ministries for Transport, Innovation and Technology (BMVIT) and for Digital and Economic Affairs (BMDW), represented by the Austrian research funding association (FFG), and the federal states of Styria, Upper Austria and Tyrol. This work has been carried out within the framework of the EUROfusion consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission.

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