First-principles calculations of Ni-Al-Cr alloys using cluster-plus-glue-atom model

Jiang Fu-Shi; Wang Wei-Hua; Li Hong-Ming; Wang Qing; Dong Chuang

doi:10.7498/aps.71.20221036

Abstract

The short range order and physical properties of Ni-Al-Cr alloys are studied by using the cluster-plus-glue-atom model. In the formula [Al-Ni₁₂]Al_xCr_3–x, x = 0, 0.5, 1.0, 1.5, 2.0, 2.5, Al atom is selected as the center of cluster, then twelve Ni atoms which are arranged at the nearest neighboring sites constructe a cluster, and Al atoms and Cr atoms which are located at second neighboring sites are glue atoms. The results of formation energy show that the configurations of cluster-plus-glue-atoms model are more stable than the other configurations with all compositions. The results of difference charge density show that the charge density transfer of Ni-Al-Cr system is mainly accumulated between Ni and Al atoms or between Ni and Cr atoms. It means that Ni-Al and Ni-Cr are more easily bonded than Ni-Ni and Al-Cr. The electronic band structures indicate that Ni-Al-Cr alloy has conductor properties. The hybrid effects between Ni-3d and Al-3p or Ni-3d and Cr-3d are obvious, which verifies that there are strong interactions between Ni and Al atoms or between Ni and Cr atoms.

Keywords:

Authors and contacts

1.
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Ministry of Education), School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, China
2.
College of Mathematics and Physics, Inner Mongolia Minzu University, Tongliao 028043, China
3.
Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
4.
School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China

Corresponding author: Dong Chuang, dong@dlut.edu.cn

Funds: Project supported by the National Key Research and Development Program of China (Grant No. 2016YFB0701401), the National Natural Science Foundation of China (Grant No. 91860108), the Higher Educational Scientific Research Projects of Inner Mongolia, China (Grant No. NJZZ22470), and the Science Research Foundation of Inner Mongolia Minzu University, China (Grant No. NMDYB20040).

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References

[1]	Sims C T, Stoloff N S, Hagel W C 1987 Superalloys II High-Temperature Materials for Aerospace and Industrial Power (New York: John Wiley & Sons Inc.) p615
[2]	Xia W S, Zhao X B, Yue L, Zhang Z 2020 J. Mater. Sci. Technol. 44 76 Google Scholar
[3]	Kaplanskii Y Y, Zaitsev A A, Sentyurina Z A, Levashov E A, Pogozhev Y S, Loginov P A, Logachev I A 2018 J. Mater. Res. Technol. 7 461 Google Scholar
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[8]	Stott F H 1987 Rep. Prog. Phys. 50 861 Google Scholar
[9]	Saltykov P, Fabrichnaya O, Golczewski J, Aldinger F 2004 J. Alloys Compd. 381 99 Google Scholar
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[11]	Kuppusami P, Murakami H 2004 Surf. Coat. Technol. 186 377 Google Scholar
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图 1 Ni₃Al的团簇加连接原子模型

Figure 1. The cluster-plus-glue-atom model of Ni₃Al.

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图 2 [Al-Ni₁₂]Al_xCr_3–x的形成能与x的关系

Figure 2. The relationship between formation energies and x of [Al-Ni₁₂]Al_xCr_3–x.

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图 3 [Al-Ni₁₂]Al_xCr_3−x的构型及其形成能　(a) [Al-Ni₁₂]Cr₃; (b) [Al-Ni₁₂]Al_0.5Cr_2.5; (c) [Al-Ni₁₂]Al₁Cr₂; (d) [Al-Ni₁₂]Al_1.5Cr_1.5; (e) [Al-Ni₁₂]Al₂Cr₁; (f) [Al-Ni₁₂]Al_2.5Cr_0.5

Figure 3. The configurations and formation energies of [Al-Ni₁₂]Al_xCr_3−x: (a) [Al-Ni₁₂]Cr₃; (b) [Al-Ni₁₂]Al_0.5Cr_2.5; (c) [Al-Ni₁₂]Al₁Cr₂; (d) [Al-Ni₁₂]Al_1.5Cr_1.5; (e) [Al-Ni₁₂]Al₂Cr₁; (f) [Al-Ni₁₂]Al_2.5Cr_0.5.

DownLoad: Full-Size Img PowerPoint

图 4 Ni-Al-Cr合金团簇加连接原子模型的差分电荷密度　(a) [Al-Ni₁₂]Cr₃; (b) [Al-Ni₁₂]Al_0.5Cr_2.5; (c) [Al-Ni₁₂]Al₁Cr₂; (d) [Al-Ni₁₂]Al_1.5Cr_1.5; (e) [Al-Ni₁₂]Al₂Cr₁; (f) [Al-Ni₁₂]Al_2.5Cr_0.5 (等离值面: 0.005到–0.005 arb.units)

Figure 4. The difference charge density of the cluster-plus-glue-atom model for Ni-Al-Cr alloys: (a) [Al-Ni₁₂]Cr₃; (b) [Al-Ni₁₂]Al_0.5Cr_2.5; (c) [Al-Ni₁₂]Al₁Cr₂; (d) [Al-Ni₁₂]Al_1.5Cr_1.5; (e) [Al-Ni₁₂]Al₂Cr₁; (f) [Al-Ni₁₂]Al_2.5Cr_0.5. (Isovalues: 0.005 to –0.005 arb.units).

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图 5 Ni-Al-Cr合金团簇加连接原子模型的能带结构　(a) [Al-Ni₁₂]Cr₃; (b) [Al-Ni₁₂]Al_0.5Cr_2.5; (c) [Al-Ni₁₂]Al₁Cr₂; (d) [Al-Ni₁₂]Al_1.5Cr_1.5; (e) [Al-Ni₁₂]Al₂Cr₁; (f) [Al-Ni₁₂]Al_2.5Cr_0.5

Figure 5. The electronic band structure of the cluster-plus-glue-atom model for Ni-Al-Cr alloys: (a) [Al-Ni₁₂]Cr₃; (b) [Al-Ni₁₂]Al_0.5Cr_2.5; (c) [Al-Ni₁₂]Al₁Cr₂; (d) [Al-Ni₁₂]Al_1.5Cr_1.5; (e) [Al-Ni₁₂]Al₂Cr₁; (f) [Al-Ni₁₂]Al_2.5Cr_0.5.

DownLoad: Full-Size Img PowerPoint

[1]	Sims C T, Stoloff N S, Hagel W C 1987 Superalloys II High-Temperature Materials for Aerospace and Industrial Power (New York: John Wiley & Sons Inc.) p615
[2]	Xia W S, Zhao X B, Yue L, Zhang Z 2020 J. Mater. Sci. Technol. 44 76 Google Scholar
[3]	Kaplanskii Y Y, Zaitsev A A, Sentyurina Z A, Levashov E A, Pogozhev Y S, Loginov P A, Logachev I A 2018 J. Mater. Res. Technol. 7 461 Google Scholar
[4]	Wendt H, Haasen P 1983 Acta Metall. 31 1649 Google Scholar
[5]	Pollock T M, Tin S 2006 J. Propul. Power 22 361 Google Scholar
[6]	Barnard L, Young G, Swoboda B, Choudhuryc S, van der Ven A, Morgan D, Tuckere J D 2014 Acta Mater. 81 258 Google Scholar
[7]	Pessah-Simonetti M C 1998 Mater. Sci. Eng. A 254 1 Google Scholar
[8]	Stott F H 1987 Rep. Prog. Phys. 50 861 Google Scholar
[9]	Saltykov P, Fabrichnaya O, Golczewski J, Aldinger F 2004 J. Alloys Compd. 381 99 Google Scholar
[10]	Giggins C S, Pettit F 1971 J. Electrochem. Soc. 118 1782 Google Scholar
[11]	Kuppusami P, Murakami H 2004 Surf. Coat. Technol. 186 377 Google Scholar
[12]	Esmaeili H, Mirsalehi S E, Farzadi A 2018 Vacuum 152 305 Google Scholar
[13]	Huang W, Chang Y A 1999 Intermetallics 7 863 Google Scholar
[14]	Chen J, Xiao J, Wang C, Zhang L 2021 Vacuum 189 110238 Google Scholar
[15]	Jin S, Li Y, Shi S, Shi S, Yan Z, Chen S 2020 J. Mater. Res. Technol. 9 7499 Google Scholar
[16]	Mao Z, Booth-Morrison C, Sudbrack C K, Noebe R D, Seidman D N 2019 Acta Mater. 166 702 Google Scholar
[17]	Wang Y, Jiang D, Yu W, Huang S, Wu D, Xu Y, Yang X 2019 Mater. Des. 181 107981 Google Scholar
[18]	于晶晶, 王清, 李晓娜, 石尧, 董闯, 冀春俊, 徐春明 2013 材料热处理学报 34 184 Google Scholar Yu J J, Wang Q, Li X N, Shi Y, Dong C, Ji C J, Xu C M 2013 Trans. Mater. Heat Treat. 34 184 Google Scholar
[19]	Dong D D, Zhang S, Wang Z R, Dong C 2015 J. Appl. Crystallogr. 48 2002 Google Scholar
[20]	张宇, 王清, 董红刚, 董闯, 张洪宇, 孙晓峰 2018 金属学报 54 591 Google Scholar Zhang Y, Wang Q, Dong H G, Dong C, Zhang H Y, Sun X F 2018 Acta. Metall. Sin. 54 591 Google Scholar
[21]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[22]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[23]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[24]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558 Google Scholar
[25]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[26]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[27]	Dong C, Wang Q, Qiang J B, Wang Y M, Xia J H 2007 J. Phys. D: Appl. Phys. 40 273 Google Scholar
[28]	董闯, 董丹丹, 王清 2018 金属学报 54 293 Google Scholar Dong C, Dong D D, Wang Q 2018 Acta. Metall. Sin. 54 293 Google Scholar
[29]	Hong H L, Wang Q, Dong C, Liaw P K 2014 Sci. Rep. 4 7065 Google Scholar
[30]	Zhang Y, Wang Q, Dong H G, Dong C, Zhang H Y, Sun X F 2018 Acta Metall. Sin. (Engl. Lett.) 31 127 Google Scholar
[31]	张宇 2018 博士学位论文 (大连: 大连理工大学) Zhang Y 2018 Ph. D. Dissertation (Dalian: Dalian University of Technology) (in Chinese)

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