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First-principles investigation on the thermodynamic and mechanical properties of Y4Zr3O12 and Y2Ti2O7 oxides in ferritic alloy under helium environment
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- Liu, Ye (author)
- School of Materials Science and Engineering, Xiangtan University, 411105 Xiangtan, China
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- Lin, Zunmin (author)
- School of Materials Science and Engineering, Xiangtan University, 411105 Xiangtan, China
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- He, Shuang (author)
- School of Materials Science and Engineering, Xiangtan University, 411105 Xiangtan, China
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- Zhang, Lin (author)
- Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, University of Science and Technology Beijing, 100083, Beijing, China; Institute of Materials Intelligent Technology, Liaoning Academy of Materials, 110004 Shenyang, China
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- Chen, Xu (author)
- School of Materials Science and Engineering, Xiangtan University, 411105 Xiangtan, China
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- Tan, Qiankun (author)
- School of Materials Science and Engineering, Xiangtan University, 411105 Xiangtan, China
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- Gorbatov, Oleg I. (author)
- Luleå tekniska universitet,Materialvetenskap
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- Peng, Ping (author)
- School of Materials Science and Engineering, Hunan University, 410082 Changsha, China
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- Qu, Xuanhui (author)
- Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, University of Science and Technology Beijing, 100083, Beijing, China
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(creator_code:org_t)
- Elsevier, 2024
- 2024
- English.
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In: Journal of Materials Research and Technology. - : Elsevier. - 2238-7854 .- 2214-0697. ; 29, s. 1872-1886
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Abstract
Subject headings
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- This study investigates the thermodynamic and mechanical properties of Y4Zr3O12 and Y2Ti2O7 oxides in ferritic alloys with and without Helium utilizing a systematic first-principles approach. Firstly, the atomic arrangement of Y and Zr atoms at cation 18f sites in δ-(Y–Zr–O) oxide is identified, while it is found that Y4Zr3O12 exhibits a more robust formation tendency than Y2Ti2O7. Furthermore, it is noted that both Y4Zr3O12 and Y2Ti2O7 oxides demonstrate a prior ability to trap Helium compared to the bcc-Fe matrix, which leads to a substantial enhancement on the stiffness of both oxides. The elastic moduli of both Y4Zr3O12 and Y2Ti2O7 oxide exhibit a gradual increase with the growing Helium concentration. As a result, the enhanced shear modulus of oxides and sustained shear modulus of the bcc-Fe matrix collectively contribute to the overall strength of ferritic alloys under Helium environments. The findings in this work propose valuable insights for guiding critical strategies in the design of high-performance oxide-dispersion-strengthened ferritic alloys, particularly for applications in Helium environments.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
Keyword
- Ferritic alloys
- First-principles calculations
- Helium
- Y2Ti2O7
- Y4Zr3O12
- Applied Physics
- Tillämpad fysik
Publication and Content Type
- ref (subject category)
- art (subject category)
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