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Point defects in real crystals at finite temperatures are inevitable. Theirdynamics severely influence the mechanical properties of crystals under sheargiving rise to nonlinear effects such as ductility. Therefore, it is crucial toexplore the interplay of the equilibrium point-defect diffusion timescales andshear-induced timescales to understand the plastic deformation of crystals.Using extensive nonequilibrium molecular dynamics simulations, we present astudy on the yielding behavior of cluster crystals (CC), an archetypal modelfor defect-rich crystals where the crystalline structure is characterized bymultiple occupancies (cluster) of particles at a lattice site. In equilibrium,particles diffuse via site-to-site hopping keeping the crystalline structureintact. We consider the CCs at a fixed density and different temperatures whereit remains in the FCC structure, and the diffusion timescales of particles varydepending on the temperature. We choose the range of shear rates, which coverstimescales higher and much lower than the equilibrium diffusion timescales athigh temperatures. For the considered range of shear rates and temperatures,both the macro and microscopic responses of CCs to the shear suggest that theyielding scenario remains independent of the diffusion of particles. Itinvolves the plastic deformation of the underlying crystalline structure. Theaveraged local bond order parameters and local angle measurements demonstratethe structural changes and cooperative movement of the center of masses of theclusters close to the yield point. A comparison with the soft-sphere (SS) FCCcrystal reveals the similarities in the yielding behavior of both systems.Nonetheless, diffusion of particles influences certain features, such as a lessprominent increase in the local bond order parameters and local angles close tothe yield point.

On the yielding of a defect-rich model crystal under shear: insights from molecular dynamics simulations