First-principles study of influence of Si on <i>γ</i> phase in Inconel 718 alloy

Liu Zhi-Cheng; Zhou Jie; Chen Fan; Peng Biao; Peng Wen-Yi; Zhang Ai-Sheng; Deng Xiao-Hua; Luo Xian-Zhi; Liu Ri-Xin; Liu De-Wu; Huang Yu; Yan Jun

doi:10.7498/aps.72.20230583

Abstract

Inconel 718 (IN 718) is the most widely used nickel-based high-temperature alloy today. It is widely adopted in important fields such as aerospace, energy and chemicals, and is also one of the few high-temperature alloys, of which some can be fabricated by using additive manufacturing. There is a lack of research on the effect of Si on the structure and properties of IN 718 alloy on a microscopic scale. In this paper, the effect of Si doping on the γ phase in IN 718 alloy is investigated by first-principles calculations through using the CASTEP package. The lattice constants, total energy, defect formation energy, formation enthalpy, cohesive energy, density of states, and electron density difference of the γ phase are calculated before and after Si doping, and population analysis is performed. The calculation of the lattice constant reveals that the doping of Si atoms expands the cell volume of the γ phase supercell, which contributes to a certain solution strengthening effect, and is conducive to the improvement of the hardness of the alloy. The energy and electronic structure calculations show that the Si atoms prefer to occupy the Ni atomic positions in the γ phase. The number of valence electrons between the atoms, the distribution of the charge density, and the strength of the bonds between the atoms also change with Si doping, thus modifying the interaction of the atoms within the γ phase, reducing the stability of the γ phase, and favouring the precipitation of the second phase. Besides, uniform and dense IN 718 coatings with low-coat Si doping are successfully fabricated by using plasma cladding. The experimental results demonstrate that Si doping has no significant effect on the type of matrix structure of IN 718 coatings, but causes a slight expansion of the lattice of the alloy, which is consistent with the calculation result. The addition of Si can result in a transformation of the alloy coating from columnar crystal to equiaxed crystal, refining the grain size of the alloy, while reducing the volume fraction of the γ phase and increasing the volume fraction of the second phase. Moreover, the addition of Si exacerbates the segregation of Nb and Cr elements in the IN 718 coatings.

Keywords:

Authors and contacts

1.
School of Physics and Materials, Nanchang University, Nanchang 330031, China
2.
Institute of Space Science and Technology, Nanchang University, Nanchang 330031, China
3.
Dexing Copper Mine of Jiangxi Copper Co., Ltd., Dexing 334200, China
4.
Jiangxi Depu Mining Equipment Co., Ltd., Shangrao 334699, China

Corresponding author: Peng Wen-Yi, wenyi.peng@163.com

Funds: Project supported by the Key Research and Development Program of Jiangxi Province of China (Grant No. 20212BBE53043), the College Students Innovation and Entrepreneurship Training Project of Jiangxi Province, China (Grant No. S202110403003), and the Jiangxi Province Postgraduate Innovation Project, China (Grant No. YC2022-s155).

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References

[1]	Pollock T M, Tin S 2006 J. Propuls. Power. 22 361 Google Scholar
[2]	Hao L Y, Wen X Z, Lei X W, Yao W J, Wang N 2022 J. Alloys Compd. 920 165996 Google Scholar
[3]	Pollock T M 2016 Nat. Mater. 15 809 Google Scholar
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图 1 计算用晶体模型　(a) Ni₁₉Fe₆Cr₆Nb; (b) Ni₁₈Fe₆Cr₆NbSi

Figure 1. Crystal model for calculation: (a) Ni₁₉Fe₆Cr₆Nb; (b) Ni₁₈Fe₆Cr₆NbSi.

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图 2 Si掺杂前后体系的态密度图　(a) Ni₁₉Fe₆Cr₆Nb; (b) Ni₁₈Fe₆Cr₆NbSi

Figure 2. Density of state of systems before and after Si doping: (a) Ni₁₉Fe₆Cr₆Nb; (b) Ni₁₈Fe₆Cr₆NbSi.

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图 3 Si掺杂前后体系的差分电荷密度图　(a) Ni₁₉Fe₆Cr₆Nb; (b) Ni₁₈Fe₆Cr₆NbSi

Figure 3. Electron density difference of systems before and after Si doping: (a) Ni₁₉Fe₆Cr₆Nb; (b) Ni₁₈Fe₆Cr₆NbSi.

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图 4 Si掺杂前后IN 718涂层的XRD图谱

Figure 4. XRD patterns of IN 718 alloy before and after Si doping.

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图 5 Si掺杂前后合金微观组织图片　(a) IN 718; (b) 2Si-IN 718

Figure 5. Microstructure of alloy before and after Si doping: (a) IN 718; (b) 2Si-IN 718.

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表 1 超晶胞模型的平衡晶格常数及晶胞体积

Table 1. Equilibrium lattice constant and unit cell volume of supercell model.

System	Site	a/nm	b/nm	c/nm	α/(°)	β/(°)	γ/(°)	V/nm³
Ni₁₉Fe₆Cr₆Nb	—	0.71345	0.72715	0.70223	90.000	90.000	90.000	0.3643
Ni₁₈Fe₆Cr₆NbSi	Ni Site	0.71915	0.71859	0.71627	90.000	90.000	90.000	0.3701
Ni₁₉Fe₅Cr₆NbSi	Fe Site	0.73543	0.73499	0.68475	90.000	90.000	90.314	0.3702
Ni₁₉Fe₆Cr₅NbSi	Cr Site	0.70478	0.73256	0.70599	89.592	89.991	90.003	0.3645
Ni₁₉Fe₆Cr₆Si	Nb Site	6.99468	7.26214	7.01313	90.000	90.000	90.001	0.3562

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表 2 体系的总能量、缺陷形成能、形成热与结合能

Table 2. Total energy, defect formation energy, formation enthalpy and cohesive energy of systems.

System	Site	E_f/eV	H/(eV·atom^–1)	E/(eV·atom^–1)	E_total/eV
Ni₁₉Fe₆Cr₆Nb	—	—	–0.213127	–2.929875	–47447.72376
Ni₁₈Fe₆Cr₆NbSi	Ni Site	–1.339744	–0.256865	–2.915375	–46241.16350
Ni₁₉Fe₅Cr₆NbSi	Fe Site	–1.322440	–0.255194	–2.880194	–46754.74620
Ni₁₉Fe₆Cr₅NbSi	Cr Site	–1.226650	–0.252200	–2.892825	–45218.05041
Ni₁₉Fe₆Cr₆Si	Nb Site	–1.112683	–0.248639	–2.948639	–45961.73644

DownLoad: CSV

表 3 Si掺杂前后体系的原子布居数

Table 3. Atomic populations of systems before and after Si doping.

System	Species	s	p	d	f	Total	Charge
Ni₁₉Fe₆Cr₆Nb	Ni	0.48	0.83	8.65	0	9.96	0.031
	Cr	2.58	6.77	4.96	0	14.32	–0.31
	Fe	0.50	0.70	6.72	0	7.92	0.08
	Nb	2.26	6.02	3.93	0	12.21	0.79
Ni₁₈Fe₆Cr₆NbSi	Ni	0.49	0.83	8.65	0	9.97	0.02
	Cr	2.57	6.77	5.00	0	14.33	–0.33
	Fe	0.49	0.67	6.74	0	7.90	0.11
	Nb	2.26	6.04	3.94	0	12.24	0.76
	Si	1.21	2.61	0.00	0	3.83	0.17

DownLoad: CSV

表 4 Si掺杂前后体系键的布居数

Table 4. Overlapping populations of systems before and after Si doping.

System	Bond	Population	Length/nm
Ni₁₉Fe₆Cr₆Nb	Fe—Ni	0.06	0.360847
	Cr—Fe	–0.07	0.350106
	Cr—Ni	–0.03	0.359244
	Ni—Ni	–0.03	0.375966
	Fe—Nb	–0.10	0.434654
	Ni—Nb	–0.13	0.364001
	Cr—Nb	–0.46	0.340342
	Cr—Cr	–0.16	0.419928
	Fe—Fe	–0.07	0.427230
Ni₁₈Fe₆Cr₆NbSi	Fe—Ni	0.06	0.363710
	Cr—Fe	–0.12	0.351112
	Cr—Ni	–0.04	0.363071
	Ni—Ni	0.03	0.373913
	Fe—Nb	–0.13	0.434897
	Ni—Nb	–0.13	0.356309
	Cr—Nb	–0.40	0.338983
	Cr—Cr	–0.33	0.422106
	Fe—Fe	–0.06	0.418588
	Ni—Si	0.02	0.386153

DownLoad: CSV

表 5 测量与折算的平衡晶格常数及晶胞体积

Table 5. Measured and converted equilibrium lattice constant and unit cell volume.

System	Measurement results				Converted results				α/(°)	β/(°)	γ/(°)
System	a/nm	b/nm	c/nm	V/nm³	a/nm	b/nm	c/nm	V/nm³	α/(°)	β/(°)	γ/(°)
IN 718	0.36028	0.36021	0.35848	0.0465	0.72056	0.72042	0.71696	0.3721	90.000	90.000	90.000
2Si-IN 718	0.35970	0.35960	0.36114	0.0467	0.71940	0.71920	0.72228	0.3737	90.000	90.000	90.000

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表 6 Si掺杂前后合金涂层EDS结果(原子百分数)

Table 6. EDS results (atomic percent) of coating before and after Si doping.

Coating	Area	Ni	Fe	Cr	Nb	Mo	Ti	Al	Si
IN 718	Matrix	40.85	38.46	17.42	0.53	1.14	—	1.28	0.32
IN 718	Second phase	36.08	28.42	14.33	6.89	2.89	1.46	0.56	9.33
2Si-IN 718	Matrix	38.95	40.42	16.06	0.43	1.13	0.69	0.99	1.33
2Si-IN 718	Second phase	34.1	23.6	10.4	12.8	2.73	1.54	0.53	14.3

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map

[1]	Pollock T M, Tin S 2006 J. Propuls. Power. 22 361 Google Scholar
[2]	Hao L Y, Wen X Z, Lei X W, Yao W J, Wang N 2022 J. Alloys Compd. 920 165996 Google Scholar
[3]	Pollock T M 2016 Nat. Mater. 15 809 Google Scholar
[4]	Nnaji R N, Bodude M A, Osoba L O, Fayomi O S I, Ochulor F E 2019 Int. J. Adv. Manuf. Tech. 106 1149
[5]	Hosseini E, Popovich V A 2019 Addit. Manuf. 30 100877
[6]	Greene G A, Finfrock C C 2001 Oxid. Met. 55 505 Google Scholar
[7]	Qiao Z, Li C, Zhang H, Liang H, Liu Y, Zhang Y 2020 Int. J. Min. Met. Mater. 27 1123 Google Scholar
[8]	Fu S H, Dong J X, Zhang M C, Xie X S 2009 Mater. Sci. Eng. A. 499 215 Google Scholar
[9]	赵文超, 周杰, 彭文屹, 危翔, 邓晓华, 章爱生, 于思琪, 孙祖祥, 余飞翔, 高安澜 2022 表面技术 51 103 Google Scholar Zhao W C, Zhou J, Peng W Y, Wei X, Deng X H, Zhang A S, Yu S Q, Sun Z X, Yu F X, Gao A L 2022 Surf. Technol. 51 103 Google Scholar
[10]	陆富刚 2019 硕士学位论文(北京: 北京交通大学) Lu F G 2019 M. S. Dissertation (Beijing: Beijing Jiaotong University
[11]	Jia Q, Gu D 2014 Opt. Laser. Technol. 62 161 Google Scholar
[12]	Tunthawiroon P, Li Y, Tang N, Koizumi Y, Chiba A 2015 Corros. Sci. 95 88 Google Scholar
[13]	Zhang Y L, Li J, Zhang Y Y, Kang D N 2020 J. Alloy. Compd. 827 154131 Google Scholar
[14]	Wang A, Li Y, Fan C, Yang K, Li D, Zhao X, Shi C 1994 Scripta Metal. Mater. 31 1695 Google Scholar
[15]	孙文儒, 郭守仁, 卢德忠, 胡壮麒 1996 航空材料学报 2 7 Sun W R, Guo S R, Lu D Z, Hu Z Q 1996 J. Aeronaut. Mater. 2 7
[16]	Ma M, Han A, Zhang Z, Lian Y, Zhao C, Zhang J 2021 Corros. Sci. 185 109417 Google Scholar
[17]	Huang D, Lu J, Zhuang Y, Tian C, Li Y 2019 Corros. Sci. 158 108088 Google Scholar
[18]	李亚敏, 张瑶瑶, 赵旺, 周生睿, 刘洪军 2022 金属学报 58 241 Google Scholar Li Y M, Zhang Y Y, Zhao W, Zhou S R, Liu H J 2022 Acta. Metall. Sin. 58 241 Google Scholar
[19]	张聪 2021 硕士学位论文(昆明: 昆明理工大学) Zhang C 2021 M. S. Thesis (Kunming: Kunming University of Science and Technology
[20]	Ghosh G, Asta M 2005 Acta. Mater. 53 3225 Google Scholar
[21]	Van de Walle A, Ceder G 2002 Rev. Mod. Phys. 74 11 Google Scholar
[22]	张旭昀, 郑冰洁, 郭斌, 吴戆, 王文泉, 王勇 2017 材料导报 31 146 Google Scholar Zhang X Y, Zheng B J, Guo B, Wu Z, Wang W Q, Wang Y 2017 Mater. Rev. 31 146 Google Scholar

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First-principles study of influence of Si on γ phase in Inconel 718 alloy

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Corresponding author: Peng Wen-Yi, wenyi.peng@163.com

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First-principles study of influence of Si on γ phase in Inconel 718 alloy

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Corresponding author: Peng Wen-Yi, wenyi.peng@163.com

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