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

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Temperature dependence of solute segregation energies at W GBs from first principles. / Scheiber, Daniel; Popov, Maxim N.; Romaner, Lorenz.
In: Scripta materialia, Vol. 222.2023, No. 1 January, 115059, 01.01.2023.

Research output: Contribution to journal › Article › Research › peer-review

Harvard

Scheiber, D, Popov, MN & Romaner, L 2023, 'Temperature dependence of solute segregation energies at W GBs from first principles', Scripta materialia, vol. 222.2023, no. 1 January, 115059. https://doi.org/10.1016/j.scriptamat.2022.115059

APA

Scheiber, D., Popov, M. N., & Romaner, L. (2023). Temperature dependence of solute segregation energies at W GBs from first principles. Scripta materialia, 222.2023(1 January), Article 115059. https://doi.org/10.1016/j.scriptamat.2022.115059

Vancouver

Scheiber D, Popov MN, Romaner L. Temperature dependence of solute segregation energies at W GBs from first principles. Scripta materialia. 2023 Jan 1;222.2023(1 January):115059. Epub 2022 Sept 22. doi: 10.1016/j.scriptamat.2022.115059

Author

Scheiber, Daniel ; Popov, Maxim N. ; Romaner, Lorenz. / Temperature dependence of solute segregation energies at W GBs from first principles. In: Scripta materialia. 2023 ; Vol. 222.2023, No. 1 January.

Bibtex - Download

@article{519883bc286441559c355df4f770d943,
title = "Temperature dependence of solute segregation energies at W GBs from first principles",
abstract = "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.",
author = "Daniel Scheiber and Popov, {Maxim N.} and Lorenz Romaner",
note = "Publisher Copyright: {\textcopyright} 2022 Acta Materialia Inc.",
year = "2023",
month = jan,
day = "1",
doi = "10.1016/j.scriptamat.2022.115059",
language = "English",
volume = "222.2023",
journal = "Scripta materialia",
issn = "1359-6462",
publisher = "Elsevier",
number = "1 January",

}

RIS (suitable for import to EndNote) - Download

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 -

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