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First-principles st...
First-principles study of Re-W interactions and their effects on the mechanical properties of γ/γ' interface in Ni-based single-crystal alloys
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- He, Shuang (författare)
- School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China
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- Tan, Qiankun (författare)
- School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China
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- Chen, Xu (författare)
- School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China
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- Liu, Ye (författare)
- School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China
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- Gorbatov, Oleg I. (författare)
- Luleå tekniska universitet,Materialvetenskap
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- Peng, Ping (författare)
- School of Materials Science and Engineering, Hunan University, Changsha 410082, China
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(creator_code:org_t)
- Elsevier, 2023
- 2023
- Engelska.
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Ingår i: Materials Today Communications. - : Elsevier. - 2352-4928. ; 36
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The distribution of solutes and their interactions play a crucial role in determining the mechanical properties of the γ/γ′ interface in Ni-based single-crystal alloys. In this study, atomic interactions between Re and W and their alloying effects on the inter-phase cohesion of the γ/γ′ interface are investigated by first-principles calculations. Our results show that W atom exhibits a preference for partitioning into the γ phase, while the stability of the γ/γ′ interface can be enhanced due to the partitioning of W to the γ′ phase. Moreover, our results reveal that partitioned W atoms in the γ′ phase contribute to the strengthening of the γ/γ′ interface. Conversely, the dissolution of W atoms in the γ phase weakens the inter-phase cohesion. However, this detrimental effect can be mitigated by introducing of Re into the γ/γ′ interface. Partitioning of Re and W into separate phases yields minimal alterations in interaction energies, resulting in a notable enhancement of inter-phase cohesion when compared to the partitioning of Re and W within γ phase of the γ/γ′ interface. Additionally, the partitioning of solute atoms at the γ/γ′ interface leads to local lattice distortion and interfacial energy reduction, which contribute to the enhancement of inter-phase cohesion of the γ/γ′ interface. As a result, a model is proposed for interpretation of crack propagation at the γ/γ′ interface at the threshold region with the presence of tensile stress in Ni-based single-crystal alloys.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
Nyckelord
- First-principles calculations
- Nickel-based single-crystal alloys
- γ/γ′ interface
- Inter-phase cohesion
- Rhenium and tungsten
- Applied Physics
- Tillämpad fysik
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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