In this paper, the morphology and evolution of interfacial dislocation networks of (100), (110) and (111) interphases of Ni-based single-crystal superalloys are studied by molecular dynamics (MD) simulations. Three-dimensional cubic-type and sandwich-type models are chosen to explore the orientation-dependent morphology of dislocation networks, and their respective advantages and disadvantages are compared. From the simulations, it is observed that various lattice orientations and model types lead to different morphologies of dislocation networks. Based on the analysis of average atomic energy and dislocation characteristics, the (100) orientation model has a more regular dislocation network, lower energy and better stability than the (110) and (111) orientation models after MD relaxation, which are supported by previous experimental and numerical simulations. Moreover, the cubic-type model has lower energy and better stability than the sandwich-type model. This will be helpful for choosing a more appropriate and reasonable model for simulating the interfacial dislocation networks of Ni-based single-crystal superalloys.

本文通过分子动力学（MD）模拟研究了Ni基单晶高温合金的（100），（110）和（111）相界面错位网络的形貌和演化。选择三维立方型和三明治型模型来研究位错网络的取向相关形态，并比较它们各自的优缺点。从仿真中可以看出，各种晶格取向和模型类型导致位错网络的形态不同。根据平均原子能和位错特征的分析，与MD弛豫后的（110）和（111）取向模型相比，（100）取向模型具有更规则的位错网络，更低的能量和更好的稳定性，先前的实验和数值模拟均对此提供支持。而且，立方型模型比夹心型模型具有更低的能量和更好的稳定性。这将有助于选择一个更合适，更合理的模型来模拟Ni基单晶高温合金的界面位错网络。