An Ni-AI-Co system embedded-atom-method potential is constructed for the γ（Ni）/γ＇（Ni3A1） superalloy based on experiments and first-principles calculations. The stacking fault energies （SFEs） of the Ni（Co, A1...An Ni-AI-Co system embedded-atom-method potential is constructed for the γ（Ni）/γ＇（Ni3A1） superalloy based on experiments and first-principles calculations. The stacking fault energies （SFEs） of the Ni（Co, A1） random solid solutions are calculated as a function of the concentrations of Co and A1. The calculated SFEs decrease with increasing concentrations of Co and A1, which is consistent with the experimental results. The embedding energy term in the present potential has an important influence on the SFEs of the random solid solutions. The cross-slip processes of a screw dislocation in homogenous Ni（Co） solid solutions are simulated using the present potential and the nudged elastic band method. The cross-slip activation energies increase with increasing Co concentration, which implies that the creep resistance of γ（Ni） may be improved by the addition of Co.展开更多
Investigations of alloying Re and Ru in the [110]（001） dislocation core of the Ni/Ni3Al interface were conducted within the framework of density functional theory. The energetic calculations show that both elements ...Investigations of alloying Re and Ru in the [110]（001） dislocation core of the Ni/Ni3Al interface were conducted within the framework of density functional theory. The energetic calculations show that both elements can stabilize the [110]（001） dislocation core. In the dislocation core region, Re and Ru prefer to substitute for Ni on the site in the γ-phase. Re is easier to segregate into the dislocation core region as compared with Ru; it especially prefers to substitute for Ni on the γ-（Ni）1 site.展开更多
基金Project supported by the National Basic Research Program of China(Grant No.2011CB606402)the National Natural Science Foundation of China(Grant No.51071091)
文摘An Ni-AI-Co system embedded-atom-method potential is constructed for the γ（Ni）/γ＇（Ni3A1） superalloy based on experiments and first-principles calculations. The stacking fault energies （SFEs） of the Ni（Co, A1） random solid solutions are calculated as a function of the concentrations of Co and A1. The calculated SFEs decrease with increasing concentrations of Co and A1, which is consistent with the experimental results. The embedding energy term in the present potential has an important influence on the SFEs of the random solid solutions. The cross-slip processes of a screw dislocation in homogenous Ni（Co） solid solutions are simulated using the present potential and the nudged elastic band method. The cross-slip activation energies increase with increasing Co concentration, which implies that the creep resistance of γ（Ni） may be improved by the addition of Co.
基金supported by the National Key Basic Research Program of China (Grant No 2006CB605102)
文摘Investigations of alloying Re and Ru in the [110]（001） dislocation core of the Ni/Ni3Al interface were conducted within the framework of density functional theory. The energetic calculations show that both elements can stabilize the [110]（001） dislocation core. In the dislocation core region, Re and Ru prefer to substitute for Ni on the site in the γ-phase. Re is easier to segregate into the dislocation core region as compared with Ru; it especially prefers to substitute for Ni on the γ-（Ni）1 site.
