We have examined the effects of temperature, stress, and grain size on the creep process including creep strain, crystal structure, dislocations and diffusions of nanocrystalline NiAl alloy through molecular dynamics simulations. A smaller grain size accelerates the creep process due to the large volume fraction of grain boundaries. Higher temperatures and stress levels also speed up this process in terms of dislocation changes and atom diffusion. In both primary creep and steady-state creep stages, atomic diffusion at the grain boundary could be seen and the dislocation density increased gradually, indicating that the creep mechanism at these stages is Coble creep controlled by grain boundary diffusion while accompanied by dislocation nucleation. When the model enters the tertiary creep stage, it can be observed that the diffusion of atoms in the grain boundary and in the crystal and the dislocation density gradually decreases, implying that the creep mechanisms at this stage are Coble creep, controlled by grain boundary diffusion, and Nabarro–Herring creep, controlled by lattice diffusion.
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