Segregation of Re at the gamma/gamma' boundary of Ni-based single crystal superalloys revealed by first-principles calculations based Monte-Carlo simulations
文献类型：期刊论文
| 作者 | Zhu, Heyu1,2; Wang, Jiantao1,2; Wang, Lei1,2; Shi, Yongpeng1; Liu, Mingfeng1,2; Li, Jiangxu1; Chen, Yun1; Ma, Yingche3,4; Liu, Peitao1; Chen, Xing-Qiu1 |
| 刊名 | JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
 |
| 出版日期 | 2023-04-20 |
| 卷号 | 143页码:54-61 |
| ISSN号 | 1005-0302 |
| DOI | 10.1016/j.jmst.2022.10.010 |
| 通讯作者 | Liu, Peitao(ptliu@imr.ac.cn) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn) |
| 英文摘要 | Nickel-based single crystal superalloys have been widely used in aero-engines and gas turbine engines. To improve the creep resistance, rhenium is often added to the alloys. However, it is not yet fully under-stood how the added Re elements distribute in the alloys and how the microstructure evolves with the addition of Re. Here, we performed extensive first-principles calculations based Monte-Carlo simulated annealing of Ni-Al-Re ternary alloys with different Re concentrations ranging from 0.5 at.% to 6.0 at.%. The results demonstrate that with the decreasing temperature, most of Re atoms stay in the gamma phase, while a few of Re atoms stay in the gamma' phase and tend to occupy the Al positions. At low temperatures, the Re atoms segregate at the gamma/gamma' boundary, in good agreement with experiment. We find that the disorder-order transition temperature of the Ni-Al-Re ternary alloys increases with the Re concentration due to the Re-enhanced Al-Al ordering tendency. In addition, we observe that at low temperatures the Re segregation at the gamma/gamma' boundary promotes the formation of Ni4Re-or Ni8Re-like local structures as the Re concentration is over 2 at.%. The formation of a large amount of these local structures consumes the Re atoms in solid solutions, and thus from the solid-solution strengthening point of view, this would have a negative influence on the creep resistance of the superalloys. This work provides important atomistic insights on the Re distribution and its effects on the stability of superalloys. |
| 资助项目 | National Science Fund for Distinguished Young Scholars[51725103] ; National Key R&D Program of China[2021YFB3501503] ; National Science and Technology Major Project[J2019 -VI-0 0 04 -0118] ; National Science and Technology Major Project[J2019 -VI -0019-0134] ; China Postdoctoral Science Foundation[2021M700153] |
| WOS研究方向 | Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| 出版者 | JOURNAL MATER SCI TECHNOL |
| WOS记录号 | WOS:000918845700001 |
| 资助机构 | National Science Fund for Distinguished Young Scholars ; National Key R&D Program of China ; National Science and Technology Major Project ; China Postdoctoral Science Foundation |
| 源URL | [http://ir.imr.ac.cn/handle/321006/175181]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Liu, Peitao; Chen, Xing-Qiu |
| 作者单位 | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shi Changxu Innovat Ctr Adv Mat, Shenyang 110016, Peoples R China 4.IMR NMSA, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, Heyu,Wang, Jiantao,Wang, Lei,et al. Segregation of Re at the gamma/gamma' boundary of Ni-based single crystal superalloys revealed by first-principles calculations based Monte-Carlo simulations[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2023,143:54-61. |
| APA | Zhu, Heyu.,Wang, Jiantao.,Wang, Lei.,Shi, Yongpeng.,Liu, Mingfeng.,...&Chen, Xing-Qiu.(2023).Segregation of Re at the gamma/gamma' boundary of Ni-based single crystal superalloys revealed by first-principles calculations based Monte-Carlo simulations.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,143,54-61. |
| MLA | Zhu, Heyu,et al."Segregation of Re at the gamma/gamma' boundary of Ni-based single crystal superalloys revealed by first-principles calculations based Monte-Carlo simulations".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 143(2023):54-61. |
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来源：金属研究所
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