Search for: All records

A novel dislocation-density-based crystal plasticity model for nanocrystalline face-centered cubic metals is developed based on the thermally-activated mechanism of dislocations depinning from grain boundaries. Dislocations nucleated from grain boundary dislocation sources are assumed to be the primary carriers of plasticity in the nanocrystals. The evolution of the dislocation density thereby involves a competition between the nucleation of dislocations from grain boundary defect structures, such as ledges, and the absorption of dislocations into the grain boundary via diffusion processes. This model facilitates the simulation of plastic deformation in nanocrystalline metals, with consideration of the initial microstructure resulting from a particular processing method, to be computed as a direct result of dislocation-mediated plasticity only. The exclusion of grain boundary-mediated plasticity mechanisms in the formulation of the crystal plasticity model allows for the exploration of the fundamental role dislocations play in nanocrystalline plasticity. The combined effect of average grain size, grain size distribution shape, and initial dislocation density on the mechanical performance and strain-rate sensitivity are explored with the model. Further, the influence of the grain boundary diffusivity on post-yielding strain-hardening behavior is investigated to discern the impact that the choice of processing route has on the resulting deformation response of the material. 

Cadmium telluride (CdTe) is a highly promising material for photovoltaics (PV) and photodetectors due to its light‐absorbing properties. However, efficient design and use of flexible devices require a deep understanding of its atomic‐level deformation mechanism. Herein, uniaxial compression deformation of CdTe monocrystalline with varying crystal orientations is investigated using molecular dynamics (MD) with a newly developed machine‐learning force field (ML‐FF), alongside in‐situ micropillar compression experiments. The findings reveal that CdTe bulk deformation is dominated by reversible martensitic phase transformation, whereas CdTe pillar deformation is primarily driven by dislocation nucleation and movement. CdTe monocrystals possess exceptional super‐recoverable deformation along the <100> orientation due to hyper‐elastic processes induced by martensitic transformation. This discovery not only sheds light on the peculiarities observed in micropillar experimental measurements, but also provides pivotal insights into the fundamental deformation behaviors of CdTe and similar II–VI compounds under various stress conditions. These insights are crucial for the innovative design and enhanced functionality of future flexible electronic devices.