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Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures
Univ Stuttgart, Inst Mat Testing Mat Sci & Strength Mat, Pfaffenwaldring 32, D-70569 Stuttgart, Germany.;Univ Stuttgart, Inst Mat Sci, Pfaffenwaldring 55, D-70569 Stuttgart, Germany..
Univ Stuttgart, Inst Mat Sci, Pfaffenwaldring 55, D-70569 Stuttgart, Germany..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures. Mat Ctr Leoben Forsch GmbH, A-8700 Leoben, Austria..ORCID iD: 0000-0002-3880-0965
Univ Stuttgart, Inst Mat Testing Mat Sci & Strength Mat, Pfaffenwaldring 32, D-70569 Stuttgart, Germany..
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2024 (English)In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 242, article id 115934Article in journal (Refereed) Published
Abstract [en]

To gain a deeper insight into the anomalous yield behavior of Ni3Al, it is essential to obtain temperature-dependent formation Gibbs energies of the relevant planar defects. Here, the Gibbs energy of the complex stacking fault (CSF) is evaluated using a recently proposed ab initio framework [Acta Materialia, 255 (2023) 118986], accounting for all thermal contributions—including anharmonicity and paramagnetism—up to the melting point. The CSF energy shows a moderate decrease from 300 K to about 1200 K, followed by a stronger drop. We demonstrate the necessity to carefully consider the individual thermal excitations. We also propose a way to analyze the origin of the significant anharmonic contribution to the CSF energy through atomic pair distributions at the CSF plane. With the newly available high-temperature CSF data, an increasing contribution to the energy barrier for the cross-slip process in Ni3Al with increasing temperature is unveiled, necessitating the refinement of existing analytical models.

Place, publisher, year, edition, pages
Elsevier BV , 2024. Vol. 242, article id 115934
Keywords [en]
Yield stress anomaly, Complex stacking fault, Ab-initio calculations, Longitudinal spin fluctuations
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-343051DOI: 10.1016/j.scriptamat.2023.115934ISI: 001143847500001Scopus ID: 2-s2.0-85185834768OAI: oai:DiVA.org:kth-343051DiVA, id: diva2:1835404
Note

QC 20240206

Available from: 2024-02-06 Created: 2024-02-06 Last updated: 2024-03-06Bibliographically approved

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Ruban, Andrei V.

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