Strain-stabilized Al-containing high-entropy sublattice nitrides

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Strain-stabilized Al-containing high-entropy sublattice nitrides. / Kretschmer, Andreas; Holec, David; Yalamanchili, Kumar et al.
In: Acta materialia, Vol. 224.2022, No. 1 February, 117483, 01.02.2022.

Research output: Contribution to journalArticleResearchpeer-review

Harvard

Kretschmer, A, Holec, D, Yalamanchili, K, Rudigier, H, Hans, M, Schneider, JM & Mayrhofer, PH 2022, 'Strain-stabilized Al-containing high-entropy sublattice nitrides', Acta materialia, vol. 224.2022, no. 1 February, 117483. https://doi.org/10.1016/j.actamat.2021.117483

APA

Kretschmer, A., Holec, D., Yalamanchili, K., Rudigier, H., Hans, M., Schneider, J. M., & Mayrhofer, P. H. (2022). Strain-stabilized Al-containing high-entropy sublattice nitrides. Acta materialia, 224.2022(1 February), Article 117483. https://doi.org/10.1016/j.actamat.2021.117483

Vancouver

Kretschmer A, Holec D, Yalamanchili K, Rudigier H, Hans M, Schneider JM et al. Strain-stabilized Al-containing high-entropy sublattice nitrides. Acta materialia. 2022 Feb 1;224.2022(1 February):117483. Epub 2021 Dec 2. doi: 10.1016/j.actamat.2021.117483

Author

Kretschmer, Andreas ; Holec, David ; Yalamanchili, Kumar et al. / Strain-stabilized Al-containing high-entropy sublattice nitrides. In: Acta materialia. 2022 ; Vol. 224.2022, No. 1 February.

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@article{b7a9a181e8fc41e08e342ee22269820f,
title = "Strain-stabilized Al-containing high-entropy sublattice nitrides",
abstract = "The impact of configurational entropy, enthalpy, and strain energy on the phase stability of high-entropy materials has not yet been investigated quantitatively. We used ab-initio calculations to predict the driving force for decomposition of 126 equimolar Al-containing high-entropy sublattice nitrides (HESN), which are all metastable with respect to all corresponding equimolar lower-entropy nitride phases. The entropy stabilization of ≈−0.06 eV/at. at 1073 K is overruled by the 0.10-0.27 eV/at. enthalpy-governed driving force for decomposition. Stabilization is however predicted for 22 compositions due to the −0.01 to - 0.28 eV/at. strain energy contribution caused by large differences in equilibrium volume between the HESN and their decomposition products. The predicted stabilities are consistent with diffraction and tomography data of annealed nitride coatings. Hence, it is evident that only strain enables the stabilization of the here studied Al-containing HESN, while the entropic contribution is overruled by endothermic mixing.",
author = "Andreas Kretschmer and David Holec and Kumar Yalamanchili and Helmut Rudigier and Marcus Hans and Schneider, {Jochen Michael} and Mayrhofer, {Paul Heinz}",
note = "Publisher Copyright: {\textcopyright} 2021 The Author(s) ",
year = "2022",
month = feb,
day = "1",
doi = "10.1016/j.actamat.2021.117483",
language = "English",
volume = "224.2022",
journal = "Acta materialia",
issn = "1359-6454",
publisher = "Elsevier",
number = "1 February",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Strain-stabilized Al-containing high-entropy sublattice nitrides

AU - Kretschmer, Andreas

AU - Holec, David

AU - Yalamanchili, Kumar

AU - Rudigier, Helmut

AU - Hans, Marcus

AU - Schneider, Jochen Michael

AU - Mayrhofer, Paul Heinz

N1 - Publisher Copyright: © 2021 The Author(s)

PY - 2022/2/1

Y1 - 2022/2/1

N2 - The impact of configurational entropy, enthalpy, and strain energy on the phase stability of high-entropy materials has not yet been investigated quantitatively. We used ab-initio calculations to predict the driving force for decomposition of 126 equimolar Al-containing high-entropy sublattice nitrides (HESN), which are all metastable with respect to all corresponding equimolar lower-entropy nitride phases. The entropy stabilization of ≈−0.06 eV/at. at 1073 K is overruled by the 0.10-0.27 eV/at. enthalpy-governed driving force for decomposition. Stabilization is however predicted for 22 compositions due to the −0.01 to - 0.28 eV/at. strain energy contribution caused by large differences in equilibrium volume between the HESN and their decomposition products. The predicted stabilities are consistent with diffraction and tomography data of annealed nitride coatings. Hence, it is evident that only strain enables the stabilization of the here studied Al-containing HESN, while the entropic contribution is overruled by endothermic mixing.

AB - The impact of configurational entropy, enthalpy, and strain energy on the phase stability of high-entropy materials has not yet been investigated quantitatively. We used ab-initio calculations to predict the driving force for decomposition of 126 equimolar Al-containing high-entropy sublattice nitrides (HESN), which are all metastable with respect to all corresponding equimolar lower-entropy nitride phases. The entropy stabilization of ≈−0.06 eV/at. at 1073 K is overruled by the 0.10-0.27 eV/at. enthalpy-governed driving force for decomposition. Stabilization is however predicted for 22 compositions due to the −0.01 to - 0.28 eV/at. strain energy contribution caused by large differences in equilibrium volume between the HESN and their decomposition products. The predicted stabilities are consistent with diffraction and tomography data of annealed nitride coatings. Hence, it is evident that only strain enables the stabilization of the here studied Al-containing HESN, while the entropic contribution is overruled by endothermic mixing.

UR - http://www.scopus.com/inward/record.url?scp=85120401209&partnerID=8YFLogxK

U2 - 10.1016/j.actamat.2021.117483

DO - 10.1016/j.actamat.2021.117483

M3 - Article

VL - 224.2022

JO - Acta materialia

JF - Acta materialia

SN - 1359-6454

IS - 1 February

M1 - 117483

ER -