The Pt, Hf dopants in aluminide coating against S impurity: Dependence on grain boundary cohesion and energetic properties
文献类型：期刊论文
| 作者 | Jiang, Yiming1,2; Li, Shuai2; Huang, Di1,2; Wang, Jiemin1,2,3; Bao, Zebin1,2; Zhu, Shenglong1,2; Wang, Fuhui4 |
| 刊名 | SURFACE & COATINGS TECHNOLOGY
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| 出版日期 | 2024-02-29 |
| 卷号 | 478页码:13 |
| 关键词 | Pt-modified aluminide coating NiAl n-ary sumation 5(310)[001] Grain boundary cohesion First-principles calculations Sulfur-formation energy |
| ISSN号 | 0257-8972 |
| DOI | 10.1016/j.surfcoat.2024.130451 |
| 通讯作者 | Wang, Jiemin(jieminwang@imr.ac.cn) ; Bao, Zebin(zbbao@imr.ac.cn) |
| 英文摘要 | The Pt and Hf additions in aluminide coating can pronouncedly change corrosion resistance against sulfur attack. To provide a comprehensive picture of this issue, by first-principles simulations we study the sulfur-induced embrittlement of n-ary sumation 5(310)[001] symmetrical tilt grain boundary (STGB) in NiAl, with a focus on roles of Pt, Hf dopants played in sulfur-attacked grain boundary cohesion. The results show that the Hf -doping tends to increase GB combination with larger pre-breaker strength and theoretical tensile strength after sulfur introduction, while Pt -doping hardly makes contribution to the GB mechanical properties. The sulfur-induced embrittlement can be attributed to the charge density depletion and breaking of chemical bonding during stretching process, evaluated by the charge density distributions and bond length analysis. By analyzing the sulfur formation energy at NiAl bulk and NiAl(110) surface, we find that the presence of Pt enhances the energy criterion forming S impurity, while the significant reduction in adsorption energy after Hf -doping results from Hf-S strong atomic bonding. Alternatively, the existence of Pt decreases probability of S occurrence and becomes the barrier against S invasion. Instead, Hf tightly 'embraces' S impurity and impedes its diffusion into depth. |
| 资助项目 | National Natural Science Foundation of China[51671202] ; National Natural Science Foundation of China[52301116] ; Fundamental Science Center for Aviation and Gas Turbine Engines[P2021 -A -IV -002-001] ; National Science and Technology Major Project[J2019 -IV -0006-0074] ; Key Research Program of the Chinese Academy of Sciences[ZDRW-CN-2021-2-2] |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001170971100001 |
| 出版者 | ELSEVIER SCIENCE SA |
| 资助机构 | National Natural Science Foundation of China ; Fundamental Science Center for Aviation and Gas Turbine Engines ; National Science and Technology Major Project ; Key Research Program of the Chinese Academy of Sciences |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Wang, Jiemin; Bao, Zebin |
| 作者单位 | 1.Univ Sci & Technol China, Sch Mat Sci & Engn, Wenhua Rd 72, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shi Changxu Innovat Ctr Adv Mat, Wencui Rd 62, Shenyang 110016, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Wenhua Rd 72, Shenyang 110016, Peoples R China 4.Northeastern Univ, Shenyang Natl Lab Mat Sci, Wenhua Rd 3, Shenyang 110819, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jiang, Yiming,Li, Shuai,Huang, Di,et al. The Pt, Hf dopants in aluminide coating against S impurity: Dependence on grain boundary cohesion and energetic properties[J]. SURFACE & COATINGS TECHNOLOGY,2024,478:13. |
| APA | Jiang, Yiming.,Li, Shuai.,Huang, Di.,Wang, Jiemin.,Bao, Zebin.,...&Wang, Fuhui.(2024).The Pt, Hf dopants in aluminide coating against S impurity: Dependence on grain boundary cohesion and energetic properties.SURFACE & COATINGS TECHNOLOGY,478,13. |
| MLA | Jiang, Yiming,et al."The Pt, Hf dopants in aluminide coating against S impurity: Dependence on grain boundary cohesion and energetic properties".SURFACE & COATINGS TECHNOLOGY 478(2024):13. |
入库方式： OAI收割
来源：金属研究所
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