Abstract: Experiments show that the addition of trace amounts of Cu have a great influence on the microstructure of Inconel 718 alloy, however the inf-luence mechanism of Cu on the γ' phase (Ni3Al) of Inconel 718 alloy is still unclear. In this work, the effects of Cu on the geometry and electronic structure of γ' phase (Ni3Al) were investigated based on the first-principles pseudo-potential plane wave method on the atomic scale. The total energy, formation enthalpy and cohesive energy were calculated. The density of the states and electon density difference were studied on the stability of different phases. The calculation results show that Cu has a tendency to occupy the position of Al atoms after Cu-doped Ni3Al system. The addition of Cu changes the lattice constant of the system; the 3d electrons of Cu have weak orbital hybridization with the surrounding Ni 3d electrons and Al 3p electrons; Cu-doped causes the covalent bond weakened between the Ni and the Al in the system. Therefore, the stability of γ' phase (Ni3Al) is reduced with Cu-doped.
李亚敏, 江璐, 赵旺, 陈银萍. 铜掺杂对γ'相影响的第一性原理研究[J]. 材料导报, 2019, 33(18): 3085-3088.
LI Yamin, JIANG Lu, ZHAO Wang, CHEN Yinping. First-principle Study of the Effects of Cu Doped on γ' Phase. Materials Reports, 2019, 33(18): 3085-3088.
Reed R C. The superalloys: fundamentals and applications, Cambridge University Press, UK, 2006.
[2]
Jawwad A K A, Strangwood M, Davis C L.Metallurgical and Materials Transactions A, 2005, 36(5), 1237.
[3]
Fu S H, Dong J X, Zhang M C, et al. Materials Science & Engineering A, 2009, 499(1), 215.
[4]
Yilbas B S, Ali H, Al-Aqeeli N, et al. Optics and Laser Technology, 2016, 78, 153.
[5]
Zheng W J, Wei X P, Song Z G, et al. Journal of Iron and Steel Research International, 2015, 22(1), 78.
[6]
You X G, Tan Y, Zhao L H, et al. Journal of Alloys and Compounds,2018,741, 792.
[7]
Wang K B, Lyu Y H,Liu Y X, et al. Materials Review B:Research Papers, 2017, 31(7), 100(in Chinese).王凯博, 吕耀辉, 刘玉欣, 等.材料导报:研究篇, 2017, 31(7), 100.
[8]
Wen Z Q, Hou H, Zhao Y H, et al. Foundry Technology, 2015, 36(8), 1907(in Chinese).文志勤, 侯华, 赵宇宏, 等. 铸造技术, 2015, 36(8), 1907.
[9]
Zhao Y H, Huang Z W, Li A H, et al. Acta Physica Sinica, 2011, 60(4), 557(in Chinese).赵宇宏, 黄志伟, 李爱红, 等. 物理学报, 2011, 60(4), 564.
[10]
Li Y M, Hu W, Chen Y. Special Casting & Nonferrous Alloys, 2013, 33(10),895(in Chinese).李亚敏, 胡伟, 陈毅. 特种铸造及有色合金, 2013, 33(10), 895.
[11]
Ye J. American nickel-based superalloy, Science Press, China, 1978(in Chinese).冶军. 美国镍基高温合金, 科学出版社, 1978.
[12]
Xu Z L. Performance, strength design and process application of high temperature metal materials, Chemical Industry Press, China, 2006(in Chinese).徐自立. 高温金属材料的性能、强度设计及过程应用, 化学工业出版社,2006.
[13]
Huang Z W, Zhao Y H, Hou H. Rare Metal Materials and Engineering, 2011, 40(12), 2137(in Chinese).黄志伟, 赵宇宏, 侯华. 稀有金属材料与工程, 2011, 40(12), 2137.
[14]
Perdew J P, Wang Y. Physical Review B, 1992, 45(23), 13244.
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2019, Vol. 33 
