铜掺杂对γ′相影响的第一性原理研究
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摘要
实验表明,添加微量Cu会对Inconel 718合金的组织形貌产生很大影响,然而,目前关于Cu对Inconel 718合金辅助强化相γ′相(Ni_3Al)的影响机理尚不清晰。本工作采用基于第一性原理赝势平面波的方法从原子尺度上研究了Cu掺杂对γ′相几何和电子结构的影响,计算了掺杂前后不同结构相的晶胞总能量、形成热、结合能、态密度以及电荷密度,比较了掺杂前后不同结构相的稳定性。计算结果表明:Cu掺杂γ′相(Ni_3Al)系统后有优先占据Al原子位置的倾向,Cu的加入改变了系统的晶格常数;Cu的3d电子与其周围的Ni 3d电子和Al 3p电子发生微弱的轨道杂化;Cu的掺杂导致系统中Ni原子与Al原子之间的共价键作用减弱。因此,Cu原子掺杂γ′相(Ni_3Al)系统后使其稳定性降低。
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(Ni_3Al) of Inconel 718 alloy is still unclear. In this work, the effects of Cu on the geometry and electronic structure of γ′ phase(Ni_3Al) 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 Ni_3Al system. The addition of Cu changes the lattice constant of the system; the 3 d electrons of Cu have weak orbital hybridization with the surrounding Ni 3 d electrons and Al 3 p electrons; Cu-doped causes the covalent bond weakened between the Ni and the Al in the system. Therefore, the stability of γ′ phase(Ni_3Al) is reduced with Cu-doped.
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(Ni_3Al) of Inconel 718 alloy is still unclear. In this work, the effects of Cu on the geometry and electronic structure of γ′ phase(Ni_3Al) 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 Ni_3Al system. The addition of Cu changes the lattice constant of the system; the 3 d electrons of Cu have weak orbital hybridization with the surrounding Ni 3 d electrons and Al 3 p electrons; Cu-doped causes the covalent bond weakened between the Ni and the Al in the system. Therefore, the stability of γ′ phase(Ni_3Al) is reduced with Cu-doped.
引文
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4 Yilbas B S,Ali H,Al-Aqeeli N,et al.Optics and Laser Technology,2016,78,153.
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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.
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