Effect of Element S on Interfacial Stability of Matrix and Thermal Barrier Coating in Nickle-Based Superalloys

doi:10.11900/0412.1961.2022.00611

Acta Metall Sin

2024, Vol. 60

Issue (9): 1250-1264 DOI: 10.11900/0412.1961.2022.00611

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Effect of Element S on Interfacial Stability of Matrix and Thermal Barrier Coating in Nickle-Based Superalloys

WANG Jingjing¹, YAO Zhihao¹(

), ZHANG Peng¹, ZHAO Jie¹, ZHANG Mai¹, WANG Lei², DONG Jianxin¹, CHEN Ying³

^1.School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
^2.Department of Physics, University of Science and Technology Beijing, Beijing 100083, China
^3.Fracture and Reliability Research Institute, Tohoku University, 6-6-11 Aramakiaza-Aoba, Aoba-ku, Sendai 980-8579, Japan

Cite this article:

WANG Jingjing, YAO Zhihao, ZHANG Peng, ZHAO Jie, ZHANG Mai, WANG Lei, DONG Jianxin, CHEN Ying. Effect of Element S on Interfacial Stability of Matrix and Thermal Barrier Coating in Nickle-Based Superalloys. Acta Metall Sin, 2024, 60(9): 1250-1264.

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Abstract

The existence of elemental S in nickle-based superalloys negatively impacts their performance. The oxide film at the interface of the nickle-based superalloy peels off during the service process, leading to the failure of the alloy. However, the influence mechanism of the elemental S on the interface of the matrix and the coating layer is yet to be studied. Herein, the influence mechanism of the elemental S on the nickle-based superalloy and NiAl coating was studied using the first-principle calculation, especially focusing on the S segregation phenomenon. The interface adhesion work, segregation energy, and interface charge of the pure and S-doped interfaces of Ni₃Al/NiAl and NiAl/Al₂O₃ were analyzed. The calculated results show that the interfacial adhesion work of the system decreases when the elemental S is present, resulting in reduced interface stability; in these systems, the elemental S tends to segregate toward the interface. By analyzing various aspects of the interface electronic structures (such as differential charge density, Bader charge, electron localization function, and densities of states), it was found that the bonding near the interface was weakened in the system with the elemental S, thereby reducing the tightness of the local connection. The influence mechanism of the elemental S on the interfacial stability of the system was finally revealed.

Key words: nickle-based superalloy S element interface system electronic structure first-principle calculation

Received: 01 December 2022

ZTFLH:

TG146.1

Fund: National Natural Science Foundation of China(51771017,52271087)

Corresponding Authors: YAO Zhihao, professor, Tel: 13671347055, E-mail: zhihaoyao@ustb.edu.cn

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	WANG Jingjing
	YAO Zhihao
	ZHANG Peng
	ZHAO Jie
	ZHANG Mai
	WANG Lei
	DONG Jianxin
	CHEN Ying

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https://www.ams.org.cn/EN/10.11900/0412.1961.2022.00611 OR https://www.ams.org.cn/EN/Y2024/V60/I9/1250

Fig.1 Cross section microstructure of nickel-based superalloy with thermal barrier coating (TBC) (a) and schematic of microstructure of nickel-based superalloy (b)

Fig.2 Ni₃Al cell model (a) and NiAl cell model (b)

Fig.3 Surface models of Ni₃Al(111) (a), NiAl(110) (b), and Al₂O₃(0001) (c)

Fig.4 Phase interface models of Ni₃Al/NiAl (a) and NiAl/Al₂O₃ (b) (d—phase distance between the upper region of Ni₃Al(111)/NiAl(110) surface and the lower region of NiAl(110)/Al₂O₃(0001) surface)

Fig.5 E-d plot of Ni₃Al/NiAl interface (E—energy obtained from static calculation of the system at the corresponding phase distance d )

Fig.6 E-d plot of NiAl/Al₂O₃ interface

Fig.7 Ni₃Al/NiAl interface structure within S element (a) and the system of Ni₃Al/NiAl interface after structure optimization (b)

Fig.8 NiAl/Al₂O₃ interface structure within S element (a) and the system of NiAl/Al₂O₃ interface after structure optimization (b)

Table 1 Calculated values of interface adhesion work of Ni₃Al/NiAl interface model

Table 2 Calculated values of interfacial adhesion work of NiAl/Al₂O₃interface model

Fig.9 Differential charge density at the interface of Ni₃Al/NiAl system within S (The yellow and blue regions represent the increase and decrease of charge density, respectively. The same in Fig.11)

Fig.10 Distribution of (010) surface charge density near S atom at Ni₃Al/NiAl interface (The blue area in the legend represents negative values, indicating the charge decrease, while the green to red area represents positive values, indicating the charge increase. The same in Figs.12, 17, and 18)

Fig.11 Differential charge density at the_{interface NiAl/Al₂O₃ system within S}

Fig.12 Distribution of (010) surface charge density near S atom at NiAl/Al₂O₃interface

Fig.13 Partial atomic numbers in the Ni₃Al/NiAl system

Fig.14 Bader charge transfer between adjacent atoms at Ni₃Al/NiAl interface (Charge—Bader charge values of the designated atom, atom number—the number of designated atoms in corresponding system)
(a) Al atom (b) Ni atom

Table 3 The transfer of Bader charge in Ni₃Al/NiAl interface system

Fig.15 Partial atomic numbers in the NiAl/Al₂O₃ system

Fig.16 Bader charge transfer between adjacent atoms at NiAl/Al₂O₃ interface
(a) Al atom (b) Ni atom (c) O atom

Table 4 Transfer of Bader charge in NiAl / Al₂O₃ interface system

Fig.17 Electron localization function (ELF) projection in (010) plane of Ni₃Al/NiAl system
(a) clean (b) within S element

Fig.18 ELF projection in (010) plane of NiAl/Al₂O₃ system
(a) clean (b) within S element

Fig.19 Total density of states (TDOS) of Ni₃Al/NiAl interface system (E_Fermi—Fermi energy, E—energy)

Fig.20 Local partial density of states (LPDOS) of S atom and its neighboring Al, and Ni atom in Ni₃Al/NiAl interface system (Ni', Al', and O' correspond to interface systems containing S elements)

Fig.21 TDOS of NiAl/Al₂O₃ interface system

Fig.22 LPDOS of S atom and its neighboring $A l A l 2 O 3$ and O atoms (a), Ni_NiAl and Al_NiAlatoms (b) in NiAl/Al₂O₃ interface system

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