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| Format: | Preprint |
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2025
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| Online-Zugang: | https://arxiv.org/abs/2508.15528 |
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| _version_ | 1866916911338487808 |
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| author | Xu, Xiang Zhang, Xi Ruban, Andrei Schmauder, Siegfried Grabowski, Blazej |
| author_facet | Xu, Xiang Zhang, Xi Ruban, Andrei Schmauder, Siegfried Grabowski, Blazej |
| contents | 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 300K 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 energy barrier for the cross-slip process in Ni3Al with increasing temperature is unveiled, necessitating the refinement of existing analytical models. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_15528 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures Xu, Xiang Zhang, Xi Ruban, Andrei Schmauder, Siegfried Grabowski, Blazej Materials Science 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 300K 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 energy barrier for the cross-slip process in Ni3Al with increasing temperature is unveiled, necessitating the refinement of existing analytical models. |
| title | Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures |
| topic | Materials Science |
| url | https://arxiv.org/abs/2508.15528 |