The Pt, Hf dopants in aluminide coating against S impurity: Dependence on grain boundary cohesion and energetic properties

doi:10.1016/j.surfcoat.2024.130451

IMR OpenIR

	The Pt, Hf dopants in aluminide coating against S impurity: Dependence on grain boundary cohesion and energetic properties
	Jiang, Yiming 1,2; Li, Shuai 2; Huang, Di 1,2; Wang, Jiemin 1,2,3; Bao, Zebin 1,2; Zhu, Shenglong 1,2; Wang, Fuhui 4
通讯作者	Wang, Jiemin(jieminwang@imr.ac.cn) ; Bao, Zebin(zbbao@imr.ac.cn)
	2024-02-29
发表期刊	SURFACE & COATINGS TECHNOLOGY
ISSN	0257-8972
卷号	478 页码:13
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.
关键词	Pt-modified aluminide coating NiAl n-ary sumation 5(310)[001] Grain boundary cohesion First-principles calculations Sulfur-formation energy
资助者	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
DOI	10.1016/j.surfcoat.2024.130451
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Coatings & Films ; Physics, Applied
WOS记录号	WOS:001170971100001
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/184553
专题	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.