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

Research paper

Current Issue | Archive | Adv Search

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.

Download:

HTML

PDF(3210KB)
Export: BibTeX | EndNote (RIS)

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

	Service

	E-mail this article
	Add to citation manager
	E-mail Alert
	RSS
	（）
	Articles by authors
	WANG Jingjing
	YAO Zhihao
	ZHANG Peng
	ZHAO Jie
	ZHANG Mai
	WANG Lei
	DONG Jianxin
	CHEN Ying

URL:

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

1	Liu C, Yao Z H, Guo J, et al. Microstructure evolution behavior of powder superalloy FGH4720Li at near service temperature [J]. Acta Metall. Sin., 2021, 57: 1549 doi: 10.11900/0412.1961.2021.00140
	刘超, 姚志浩, 郭婧等. 粉末高温合金FGH4720Li在近服役温度下的组织演变规律 [J]. 金属学报, 2021, 57: 1549
2	Liu C, Yao Z H, Jiang H, et al. The feasibility and process control of uniform equiaxed grains by hot deformation in GH4720Li alloy with millimeter-level coarse grains [J]. Acta Metall. Sin., 2021, 57: 1309 doi: 10.11900/0412.1961.2020.00415
	刘超, 姚志浩, 江河等. GH4720Li合金毫米级粗大晶粒热变形获得均匀等轴晶粒的可行性及工艺控制 [J]. 金属学报, 2021, 57: 1309
3	Yao Z H, Hou J, Chen Y, et al. Effect of micron-sized particles on the crack growth behavior of a Ni-based powder metallurgy superalloy [J]. Mater. Sci. Eng., 2022, A860: 144242
4	Zhang M, Zhao Y S, Guo Y Y, et al. Effect of overheating events on microstructure and low-cycle fatigue properties of a nickel-based single-crystal superalloy [J]. Metall. Mater. Trans., 2022, 53A: 2214
5	Padture N P, Gell M, Jordan E H. Thermal barrier coatings for gas-turbine engine applications [J]. Science, 2002, 296: 280 pmid: 11951028
6	Zhang T Y, Wu C, Xiong Z, et al. Research progress in materials and preparation techniques of thermal barrier coatings [J]. Laser Optoelectron. Prog., 2014, 51: 030004
	张天佑, 吴超, 熊征等. 热障涂层材料及其制备技术的研究进展 [J]. 激光与光电子学进展, 2014, 51: 030004
7	Xu H B, Gong S K, Liu F S. Recent development in materials design of thermal barrier coatings for gas turbine [J]. Acta Aeronaut. Astronaut. Sin., 2000, 21(1): 7
	徐惠彬, 宫声凯, 刘福顺. 航空发动机热障涂层材料体系的研究 [J]. 航空学报, 2000, 21(1): 7
8	Czech N, Fietzek H, Juez-Lorenzo M, et al. Studies of the bond-coat oxidation and phase structure of TBCs [J]. Surf. Coat. Technol., 1999, 113: 157
9	Zhang Z P, Zhang S Q, Wang D, et al. Effect of ppm level sulfur addition on isothermal oxidation behavior of a nickel-base single crystal superalloy [J]. Foundry, 2019, 68: 232
	张宗鹏, 张思倩, 王栋等. ppm级S对第二代抗热腐蚀镍基单晶高温合金恒温氧化行为的影响 [J]. 铸造, 2019, 68: 232
10	Walsh J M, Anderson N P. STP39061S Application of auger electron spectroscopy to the study of embrittlement in nickel [S]. West Conshohocken: ASTM E42, 1976: 58
11	Dong J X, Liu X B, Xie X S, et al. The segregation of sulfur and phosphorvs in nickel-base alloy 718 [J]. Acta Metall. Sin. (Eng. Lett.), 1997, 10: 510
12	Molins R, Rouzou I, Hou P. Chemical and morphological evolution of a (NiPt)Al bond coat [J]. Oxid. Met., 2006, 65: 263
13	Molins R, Hou P Y. Characterization of chemical and microstructural evolutions of a NiPtAl bondcoat during high temperature oxidation [J]. Surf. Coat. Technol., 2006, 201: 3841
14	Chieux M, Duhamel C, Molins R, et al. Sulfur localization in NiPtAl/superalloy systems after high temperature isothermal oxidation [J]. Oxid. Met., 2014, 81: 115
15	Ozfidan I, Chen K Y, Fu M. Effects of additives and impurity on the adhesive behavior of the NiAl(110)/Al₂O₃ (0001) interface: An ab initio study [J]. Metall. Mater. Trans., 2011, 42A: 4126
16	Chen Y, Yao Z H, Dong J X, et al. Molecular dynamics simulation of the γ′ phase deformation behaviour in nickel-based superalloys [J]. Mater. Sci. Technol., 2022, 38: 1439
17	Chen K, Zhao L R, Tse J S. Sulfur embrittlement on γ/γ' interface of Ni-base single crystal superalloys [J]. Acta Mater., 2003, 51: 1079
18	Fedorova E, Monceau D, Oquab D, et al. Characterisation of oxide scale adherence after the high temperature oxidation of nickel-based superalloys [J]. Mater. High Temp., 2012, 29: 243
19	Nychka J A, Clarke D R, Meier G H. Spallation and transient oxide growth on PWA 1484 superalloy [J]. Mater. Sci. Eng., 2008, A490: 359
20	Vargas-Hernández R A. Bayesian optimization for calibrating and selecting hybrid-density functional models [J]. J. Phys. Chem., 2020, 124A: 4053
21	Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method [J]. Phys. Rev., 1999, 59B: 1758
22	Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple [J]. Phys. Rev. Lett., 1996, 77: 3865 doi: 10.1103/PhysRevLett.77.3865 pmid: 10062328
23	Eriş R, Akdeniz M V, Mekhrabov A O. Atomic size effect of alloying elements on the formation, evolution and strengthening of γ′-Ni₃Al precipitates in Ni-based superalloys [J]. Intermetallics, 2019, 109: 37
24	Carling K M, Carter E A. Effects of segregating elements on the adhesive strength and structure of the α-Al₂O₃/β-NiAl interface [J]. Acta Mater., 2007, 55: 2791
25	Fiorentini V, Methfessel M. Extracting convergent surface energies from slab calculations [J]. J. Phys., 1996, 8: 6525
26	Huang M L, Wang C Y. First-principles studies of effects of interstitial boron and carbon on the structural, elastic, and electronic properties of Ni solution and Ni₃Al intermetallics [J]. Chin. Phys., 2016, 25B:107104
27	Zhu C X, Yu T, Wang C Y, et al. First-principles study of Ni/Ni₃Al interface doped with Re, Ta and W [J]. Comput. Mater. Sci., 2020, 175: 109586
28	Raynolds J E, Smith J R, Srolovitz D J, et al. Adhesion in NiAl-Cr from first principles [J]. MRS Online Proc. Libr., 1995, 409: 177
29	Liu S Y, Shang J X, Wang F H, et al. Surface segregation of Si and its effect on oxygen adsorption on a γ-TiAl(111) surface from first principles [J]. J. Phys., 2009, 21: 225005
30	Tang J. First-principles study of the strengthening mechanism of Fe-Cr-Al alloy interface [D]. Shenyang: Shenyang Normal University, 2015
	唐杰. Fe-Cr-Al合金界面强化机理的第一性原理研究 [D]. 沈阳: 沈阳师范大学, 2015
31	Tang J, Zhang G Y, Bao J S, et al. First-principles study of the effect of S impurity on the adhesion of Fe/Al₂O₃ interface [J]. Acta Phys. Sin., 2014, 63: 187101
	唐杰, 张国英, 鲍君善等. 杂质S对Fe/Al₂O₃界面结合影响的第一性原理研究 [J]. 物理学报, 2014, 63: 187101
32	Ahmed F A M, Xue H T, Tang F L, et al. Effects of Zr-Re/W Co-segregation behavior on the thermodynamic stability and fracture strength of γ-Ni/γ'-Ni₃Al interface [J]. Phys. Lett., 2021, 408A: 127466
33	Tanaka S, Kohyama M. Ab initio calculations of the 3C-SiC(111)/Ti polar interfaces [J]. Phys. Rev., 2001, 64B: 235308
34	Bao Z Y, Guo X C, Shang F L. An atomistic investigation into the nature of fracture of Ni/Al₂O₃ interface with yttrium dopant under tension [J]. Eng. Fract. Mech., 2015, 150: 239
35	Dutta R S, Arya A, Yusufali C, et al. Formation of aluminides on Ni-based superalloy 690 substrate, their characterization and first-principle Ni(111)/NiAl(110) interface simulations [J]. Surf. Coat. Technol., 2013, 235: 741
36	Sun S N, Kioussis N, Ciftan M. First-principles determination of the effects of boron and sulfur on the ideal cleavage fracture in Ni₃Al [J]. Phys. Rev., 1996, 54B: 3074
37	Zhao Y H, Jing J H, Chen L W, et al. Current research status of interface of ceramic-metal laminated composite material for armor protection [J]. Acta Metall. Sin., 2021, 57: 1107 doi: 10.11900/0412.1961.2021.00051
	赵宇宏, 景舰辉, 陈利文等. 装甲防护陶瓷-金属叠层复合材料界面研究进展 [J]. 金属学报, 2021, 57: 1107 doi: 10.11900/0412.1961.2021.00051
38	Rivoaland L, Maurice V, Josso P, et al. The effect of sulfur segregation on the adherence of the thermally-grown oxide on NiAl—I: Sulfur segregation on the metallic surface of NiAl(001) single-crystals and at NiAl(001)/Al₂O₃ interfaces [J]. Oxid. Met., 2003, 60: 137
39	Zhao Y H. Stability of phase boundary between l12-Ni₃Al phases: A phase field study [J]. Intermetallics, 2022, 144: 107528
40	Han L, Zheng S W, Tao M, et al. Service damage mechanism and interface cracking behavior of Ni-based superalloy turbine blades with aluminized coating [J]. Int. J. Fatigue, 2021, 153: 106500
41	Audigié P, Rouaix-Vande Put A, Malié A, et al. Observation and modeling of α-NiPtAl and kirkendall void formations during interdiffusion of a Pt coating with a γ-(Ni-13Al) alloy at high temperature [J]. Surf. Coat. Technol., 2014, 260: 9
42	Hu H, Li S R, Ren Y S, et al. Site preference and brittle-ductile transition mechanism of B2-NiAl with ternary elements additions form first-principles calculations [J]. Physica, 2020, 576B: 411703
43	Rong X M, Chen J, Li J T, et al. Structural stability and mech-anical property of Ni(111)-graphene-Ni(111) layered composite: A first-principles study [J]. Jpn. J. Appl. Phys., 2015, 54: 125503

[1]	HUANGFU Hao, WANG Zilong, LIU Yongli, MENG Fanshun, SONG Jiupeng, QI Yang. A First Principles Investigation of W₁_-_x Ir _x Alloys: Structural, Electronic, Mechanical, and Thermal Properties[J]. 金属学报, 2022, 58(2): 231-240.
[2]	WANG Shuo, WANG Junsheng. Structural Evolution and Stability of the δ′/θ′/δ′ Composite Precipitate in Al-Li Alloys: A First-Principles Study[J]. 金属学报, 2022, 58(10): 1325-1333.
[3]	MAO Fei, LU Hao, TANG Fawei, GUO Kai, LIU Dong, SONG Xiaoyan. First-Principle Calculation on the Effect of Mn and In on the Structural Stability and Magnetic Moment of SmCo₇ Alloys[J]. 金属学报, 2021, 57(7): 948-958.
[4]	Liqun CHEN, Zhengchen QIU, Tao YU. Effect of Ru on the Electronic Structure of the [100](010) Edge Dislocation in NiAl[J]. 金属学报, 2019, 55(2): 223-228.
[5]	Jing BAI,Ze LI,Zhen WAN,Xiang ZHAO. A First-Principles Study on Crystal Structure, Phase Stability and Magnetic Properties of Ni-Mn-Ga-Cu Ferromagnetic Shape Memory Alloys[J]. 金属学报, 2017, 53(1): 83-89.
[6]	MAO Pingli, YU Bo, LIU Zheng, WANG Feng, JU Yang. FIRST-PRINCIPLES CALCULATION OF ELECTRONIC STRUCTURE AND ELASTIC PROPERTY OF AB₂TYPE INTERMETALLICS IN Mg-Zn-Ca ALLOY[J]. 金属学报, 2013, 49(10): 1227-1233.
[7]	ZHOU Dianwu LIU Jinshui XU Shaohua PENG Ping. FIRST–PRINCIPLE CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF Al₂Sr AND Mg₂Sr PHASES[J]. 金属学报, 2011, 47(10): 1315-1320.
[8]	ZHOU Dianwu XU Shaohua ZHANG Fuquan PENG Ping LIU Jinshui. FIRST-PRINCIPLES CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF AB₂ TYPE INTERMETALLICS IN ZA62 MAGNESIUM ALLOY[J]. 金属学报, 2010, 46(1): 97-103.
[9]	ZHAO Yufei FU Yuechun HU Qingmiao YANG Rui. FIRST-PRINCIPLES INVESTIGATIONS OF LATTICE PARAMETERS, BULK MODULI AND PHASE STABILITIES OF Ti_1-xV_xAND Ti_1-xNb_x ALLOYS[J]. 金属学报, 2009, 45(9): 1042-1048.
[10]	ZHANG Guoying ZHANG Hui FANG Geliang YANG Lina. ELECTRONIC STRUCTURE OF DIFFERENT REGIONS AND ANALYSIS OF STRESS CORROSION MECHANISM OF Al--Zn--Mg--Cu ALLOYS[J]. 金属学报, 2009, 45(6): 687-691.
[11]	LIANG Chu; XU Lingyan; YAO Chunxian; LAN Zhiqiang; LI Guangxu; GUO Jin. First-Principles Investigation on Effect of Co On Hydrogen Storage Properties of ZrMn2 Alloy[J]. 金属学报, 2008, 44(3): 351-356 .
[12]	Liu Guili. The study on Ti alloys stress corrosion mechanicby recursion method[J]. 金属学报, 2007, 43(3): 249-253 .
[13]	. A first-principles study on properties of Ni/Ni3Al interfaces with Re and Ru addition[J]. 金属学报, 2007, 43(2): 137-143 .
[14]	TAO Huijin; XIE Youqing; PENG Hongjian; YU Fangxin; LIU Ruifeng; LI Xiaobo. Temperature Dependence of tom States and Physical Properties of fcc-, metastable hcp- and bcc- Cu[J]. 金属学报, 2006, 42(6): 565-571 .
[15]	JIAN Xiaoling. Investigations of Electronic Structures and Bond Characteristics of ZrMn2 Alloy and Its Hydride by First Principle[J]. 金属学报, 2006, 42(2): 123-128 .

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Shared

Discussed