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用分子动力学方法研究了镍基单晶高温合金γ γ′(0 0 1)相界面上三种各具特征的原子堆垛结构 .能量学计算发现 ,存在最优构型 ,动力学模拟显示不同构型的界面弛豫后 ,在相界面上都“成对”出现刃型错配位错 .相关计算表明体系能量、界面形成能及弛豫能都依赖于界面原子堆垛特征 ,而几何特征则具共性 ,即不同原子构型的界面具有同一的应力释放模式 .
Molecular dynamics simulation was used to study the three atomic stacking structures at the γ γ ’(0 0 1) interface of Ni-based single crystal superalloy. The energy calculations show that there exists the optimal configuration and the dynamic simulation shows Edge-misfit dislocations appear “paired” on the phase interface after different configurations of interface relaxation.The correlation calculations show that the energy of the system, the interfacial formation energy and the relaxation energy depend on the stacking properties of the interface atoms, while the geometry Characteristics are common, that is, different atomic configuration of the interface with the same stress release mode.