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First-principles investigation of interstitial solute effects on stacking fault energies in Nickel
School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
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2025 (English)In: Physica. B, Condensed matter, ISSN 0921-4526, E-ISSN 1873-2135, Vol. 707, article id 417160Article in journal (Refereed) Published
Abstract [en]

Interstitial elements play a complex role on shear deformation in Ni, however, current experimental techniques face limitations in observing interstitial elements distribution and their interaction with the micro-structures in Ni. In this work, first-principles calculations have been used to investigate solubility behaviors of interstitial solutes (H, B, C, N, and O) in bulk Ni with the variables of component and strain. Moreover, the solute segregation behaviors at the stacking faults and their effects on stacking fault energies have been evaluated with a focus on the H-induced localized plasticity phenomenon, while H-X solute pair competitions in Ni has also been discussed in detail. Finally, the variations of shear moduli and stacking fault energies of Ni with the presence of interstitial solutes have been evaluated and their correlation has been proposed. The results revealed a strong effect of volumetric strain on interstitial solute segregation in Ni, while stacking faults acted as potential traps for interstitial solutes. The H-induced localized plasticity has also been proved in terms of stacking fault energy. Our findings aim to contribute to the development of strategies to strengthen Ni alloys that are utilized in the complex chemical environment, thereby mitigating shear failure and enhancing the critical shear stress of Ni alloys.

Place, publisher, year, edition, pages
Elsevier B.V. , 2025. Vol. 707, article id 417160
Keywords [en]
Shear deformation, Stacking fault energy, Nickel, Hydrogen, First-principles calculations
National Category
Condensed Matter Physics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-112364DOI: 10.1016/j.physb.2025.417160ISI: 001462413400001Scopus ID: 2-s2.0-105001562418OAI: oai:DiVA.org:ltu-112364DiVA, id: diva2:1951770
Note

Godkänd;2025;Nivå 0;2025-04-14 (u5);

Funder: National Natural ScienceFoundation of China (52101152, 52074032, 52474387, 51604240,52071136); Natural Science Foundation of Hunan Province, China (2022JJ40438, 2022JJ30564); Educational Commission of Hunan Province of China (23B0136); Beijing Natural Science Foundation (2232084); 

Available from: 2025-04-14 Created: 2025-04-14 Last updated: 2025-10-21Bibliographically approved

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Gorbatov, Oleg I.

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