Unveiling the effect of stress on vacancy diffusion isotropy at high temperature in Ni-Re Systems: Insights from atomic simulations
Stress-affected vacancy diffusion significantly impacts the element distributions in Ni-based single-crystal (SX) superalloys, determining their precipitate coarsening and creep behaviors under service conditions consequently. Rhenium (Re), as a slow-diffusing element, exhibits nonnegligible effects...
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Elsevier
2025-02-01
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| Series: | Materials & Design |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0264127525000255 |
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| author | Shichao Du Siyuan Lin Wenyue Zhao Yi Ru Yanling Pei Shusuo Li Shengkai Gong |
| author_facet | Shichao Du Siyuan Lin Wenyue Zhao Yi Ru Yanling Pei Shusuo Li Shengkai Gong |
| author_sort | Shichao Du |
| collection | DOAJ |
| description | Stress-affected vacancy diffusion significantly impacts the element distributions in Ni-based single-crystal (SX) superalloys, determining their precipitate coarsening and creep behaviors under service conditions consequently. Rhenium (Re), as a slow-diffusing element, exhibits nonnegligible effects on the vacancy diffusion behavior varied with its atomic concentration and position particularly. In this work, we comprehensively study the vacancy diffusion behavior in Ni-Re alloys at 1173 ∼ 1573 K under stress along [001] and [111], by using the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) method with interatomic potentials. The simulation results reveal that vacancy diffusion is isotropic under stress-free states. However, applying stress along [001] and [111] leads to vacancy diffusion anisotropy. External stress applied along [111] has a smaller effect on the lattice parameter than stress along [001]. This results in less change in vacancy migration distances, leading to smaller changes in chemical bonding. Consequently, the alternation in vacancy migration barriers is less significant. This ultimately results in less disruption to the vacancy diffusion isotropy. In Ni-Re systems under external stress, temperature affects the probability of the vacancy overcoming high migration barriers while the addition of Re affects solute–vacancy binding. Typically, higher temperatures and increased Re concentrations further decrease the extent of vacancy diffusion anisotropy. |
| format | Article |
| id | doaj-art-1f253f4e69f34583a8af50181182b161 |
| institution | Kabale University |
| issn | 0264-1275 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials & Design |
| spelling | doaj-art-1f253f4e69f34583a8af50181182b1612025-01-19T06:24:07ZengElsevierMaterials & Design0264-12752025-02-01250113605Unveiling the effect of stress on vacancy diffusion isotropy at high temperature in Ni-Re Systems: Insights from atomic simulationsShichao Du0Siyuan Lin1Wenyue Zhao2Yi Ru3Yanling Pei4Shusuo Li5Shengkai Gong6School of Materials Science and Engineering Beihang University No. 37 Xueyuan Road Beijing China; Key Laboratory of Aerospace Materials and Performance (Ministry of Education), Beihang University, Beijing 100191, ChinaSchool of Materials Science and Engineering Beihang University No. 37 Xueyuan Road Beijing China; Key Laboratory of Aerospace Materials and Performance (Ministry of Education), Beihang University, Beijing 100191, ChinaSchool of Materials Science and Engineering Beihang University No. 37 Xueyuan Road Beijing China; Tianmushan Laboratory, Yuhang District, Hangzhou City, Zhejiang Province 311115, China; Key Laboratory of Aerospace Materials and Performance (Ministry of Education), Beihang University, Beijing 100191, China; Corresponding author.School of Materials Science and Engineering Beihang University No. 37 Xueyuan Road Beijing China; Suzhou Laboratory, No.388, Ruoshui Street, SIP, Jiangsu 215123, China; Key Laboratory of Aerospace Materials and Performance (Ministry of Education), Beihang University, Beijing 100191, ChinaSchool of Materials Science and Engineering Beihang University No. 37 Xueyuan Road Beijing China; Key Laboratory of Aerospace Materials and Performance (Ministry of Education), Beihang University, Beijing 100191, ChinaResearch Institute of Aero-Engine, Beihang University, Beijing 100191, China; Key Laboratory of Aerospace Materials and Performance (Ministry of Education), Beihang University, Beijing 100191, ChinaSchool of Materials Science and Engineering Beihang University No. 37 Xueyuan Road Beijing China; Tianmushan Laboratory, Yuhang District, Hangzhou City, Zhejiang Province 311115, China; Key Laboratory of Aerospace Materials and Performance (Ministry of Education), Beihang University, Beijing 100191, ChinaStress-affected vacancy diffusion significantly impacts the element distributions in Ni-based single-crystal (SX) superalloys, determining their precipitate coarsening and creep behaviors under service conditions consequently. Rhenium (Re), as a slow-diffusing element, exhibits nonnegligible effects on the vacancy diffusion behavior varied with its atomic concentration and position particularly. In this work, we comprehensively study the vacancy diffusion behavior in Ni-Re alloys at 1173 ∼ 1573 K under stress along [001] and [111], by using the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) method with interatomic potentials. The simulation results reveal that vacancy diffusion is isotropic under stress-free states. However, applying stress along [001] and [111] leads to vacancy diffusion anisotropy. External stress applied along [111] has a smaller effect on the lattice parameter than stress along [001]. This results in less change in vacancy migration distances, leading to smaller changes in chemical bonding. Consequently, the alternation in vacancy migration barriers is less significant. This ultimately results in less disruption to the vacancy diffusion isotropy. In Ni-Re systems under external stress, temperature affects the probability of the vacancy overcoming high migration barriers while the addition of Re affects solute–vacancy binding. Typically, higher temperatures and increased Re concentrations further decrease the extent of vacancy diffusion anisotropy.http://www.sciencedirect.com/science/article/pii/S0264127525000255Vacancy diffusionLattice parameterMigration barrierDiffusion isotropy |
| spellingShingle | Shichao Du Siyuan Lin Wenyue Zhao Yi Ru Yanling Pei Shusuo Li Shengkai Gong Unveiling the effect of stress on vacancy diffusion isotropy at high temperature in Ni-Re Systems: Insights from atomic simulations Materials & Design Vacancy diffusion Lattice parameter Migration barrier Diffusion isotropy |
| title | Unveiling the effect of stress on vacancy diffusion isotropy at high temperature in Ni-Re Systems: Insights from atomic simulations |
| title_full | Unveiling the effect of stress on vacancy diffusion isotropy at high temperature in Ni-Re Systems: Insights from atomic simulations |
| title_fullStr | Unveiling the effect of stress on vacancy diffusion isotropy at high temperature in Ni-Re Systems: Insights from atomic simulations |
| title_full_unstemmed | Unveiling the effect of stress on vacancy diffusion isotropy at high temperature in Ni-Re Systems: Insights from atomic simulations |
| title_short | Unveiling the effect of stress on vacancy diffusion isotropy at high temperature in Ni-Re Systems: Insights from atomic simulations |
| title_sort | unveiling the effect of stress on vacancy diffusion isotropy at high temperature in ni re systems insights from atomic simulations |
| topic | Vacancy diffusion Lattice parameter Migration barrier Diffusion isotropy |
| url | http://www.sciencedirect.com/science/article/pii/S0264127525000255 |
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