Atomic-scale study on core-shell Cu precipitation in steels: atom probe tomography and ab initio calculations
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866929589033369600 |
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| author | Shen, Xiao Wang, YiXu Xu, Zigan Zou, Bowen Liotti, Enzo Dronskowski, Richard Song, Wenwen |
| author_facet | Shen, Xiao Wang, YiXu Xu, Zigan Zou, Bowen Liotti, Enzo Dronskowski, Richard Song, Wenwen |
| contents | The present work investigates the atomic interactions among Cu, Al, and Ni elements in bcc-iron matrix, focusing on the formation mechanism of nano-sized core-shell Cu precipitates. Using a combination of atom probe tomography (APT), density functional theory (DFT) cal-culations, and molecular dynamics (MD) simulations, the study provides insights into the atomic-scale migration tendencies of these elements in the supersaturated solid solution sur-rounding Cu precipitate in the martensite phase of a medium-Mn steel. The results show that Ni and Al atoms were not expelled by Cu atoms but were instead attracted to the bcc iron matrix, forming a stable co-segregation in the outer shell. This phase effectively surrounded the nano-sized Cu precipitate and prevented its rapid growth, contributing to improved me-chanical properties. The findings offer a theoretical method for developing Cu-contaminated circular steels by utilizing DFT calculations to unravel bonding preferences and assess the po-tential for forming a stable precipitation phase around nano-sized Cu precipitates. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_07921 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Atomic-scale study on core-shell Cu precipitation in steels: atom probe tomography and ab initio calculations Shen, Xiao Wang, YiXu Xu, Zigan Zou, Bowen Liotti, Enzo Dronskowski, Richard Song, Wenwen Materials Science The present work investigates the atomic interactions among Cu, Al, and Ni elements in bcc-iron matrix, focusing on the formation mechanism of nano-sized core-shell Cu precipitates. Using a combination of atom probe tomography (APT), density functional theory (DFT) cal-culations, and molecular dynamics (MD) simulations, the study provides insights into the atomic-scale migration tendencies of these elements in the supersaturated solid solution sur-rounding Cu precipitate in the martensite phase of a medium-Mn steel. The results show that Ni and Al atoms were not expelled by Cu atoms but were instead attracted to the bcc iron matrix, forming a stable co-segregation in the outer shell. This phase effectively surrounded the nano-sized Cu precipitate and prevented its rapid growth, contributing to improved me-chanical properties. The findings offer a theoretical method for developing Cu-contaminated circular steels by utilizing DFT calculations to unravel bonding preferences and assess the po-tential for forming a stable precipitation phase around nano-sized Cu precipitates. |
| title | Atomic-scale study on core-shell Cu precipitation in steels: atom probe tomography and ab initio calculations |
| topic | Materials Science |
| url | https://arxiv.org/abs/2411.07921 |