Molecular dynamics study of mosaic structure in the Ni-based single-crystal superalloy

The mosaic structure in a Ni-based single-crystal superalloy is simulated by molecular dynamics using a potential employed in a modified analytic embedded atom method. From the calculated results we find that a closed threedimensional misfit dislocation network, with index of （011）{100} and the side length of the mesh 89.6A, is formed around a cuboidal γ′ precipitate. Comparing the simulation results of the different mosaic models, we find that the side length of the mesh only depends on the lattice parameters of the γ and γ′ phases as well as the γ/γ′ interface direction, but is independent of the size and number of the cuboidal γ′ precipitate. The density of dislocations is inversely proportional to the size of the cuboidal γ′ precipitate, i.e. the amount of the dislocation is proportional to the total area of the γ/γ′ interface, which may be used to explain the relation between the amount of the fine γ′ particles and the creep rupture life of the superalloy. In addition, the closed three-dimensional networks assembled with the misfit dislocations can play a significant role in improving the mechanical properties of superalloys.

Orientation-Dependent Morphology and Evolution of Interfacial Dislocation Networks in Ni-Based Single-Crystal Superalloys:A Molecular Dynamics Simulation

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.

Molecular Dynamics Simulation of the Evolution of Interfacial Dislocation Network and Stress Distribution of a Ni-Based SingleCrystal Superalloy

The evolution of misfit dislocation network at γ/γ＇ phase interfaces and the stress distribution characteristics of Ni-based single-crystal superalloys under different temperatures of 0, 100 and 300 K are studied by molecular dynamics （MD） simulation. It was found that a closed three-dimensional misfit dislocation network appears on the γ/γ＇ phase interfaces, and the shape of the dislocation network is independent of the lattice mismatch. Under the influence of the temperature, the dislocation network gradually becomes irregular, a/2 [110] dislocations in the γ matrix phase emit and partly cut into the γ＇ phase with the increase in temperature. The dislocation evolution is related to the local stress field, a peak stress occurs at γ/γ＇ phase interface, and with the increase in temperature and relaxation times, the stress in the γ phase gradually increases, the number of dislocations in the γ phase increases and cuts into γ＇ phase from the interfaces where dislocation network is damaged. The results provide important information for understanding the temperature dependence of the dislocation evolution and mechanical properties of Ni-based single-crystal superalloys.