Cross-scale analysis of nickel Superalloy fatigue using Markov state model-molecular dynamics method

Molecular dynamics (MD) simulation is an advanced method in microscale modelling of material but it depends on the complexity model. The performance MD poor once model size huge. To accelerate computing simulation, Markov state (MSM) can be applied because ability to predict a future stochastic system. With advantage MSM and modelling, good result could expected where time scale limitation bridged by method. In this research, based microstates which nickel superalloy's atomic arrangements their microstructure evolution have been treated with properties presented. This classified dislocation fundamental microstructural tessellation evolution. results indicate that situation energy minimisation favours formation new faults alongside existing ones. And accumulation grain boundary was observed during fatigue resolving. Some dislocations formatted grown middle coarse penetrated through grain.