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. 

Abstract The long‐term operational stability of perovskite solar cells (PSCs) remains a key challenge impeding their commercialization, particularly due to ambient environments (e.g., moisture, oxygen, heat)‐induced degradation. Carbon electrode‐based PSCs have emerged as cost‐effective and relatively stable alternatives to metal electrode‐based devices due to carbon materials' hydrophobic behavior, yet they still lag in both long‐term durability and power conversion efficiency (PCE). In this work, an ultrathin hydrophobic ligand‐modified core–shell Cd(S,Se)/ZnS quantum dots (QDs) capping layer is introduced as a multifunctional interfacial modifier for carbon‐electrode‐based PSCs. This oleic acid ligand‐modified QDs capping layer exhibits inherent hydrophobicity, effectively serving as a moisture barrier to retard perovskite degradation under ambient conditions. Furthermore, the strong interfacial bonding between the QDs and perovskite halide surfaces leads to efficient trap state passivation, reducing trap density and creating a more uniform electrical contact. The modified QDs/perovskite interface also features an elevated conduction band edge, promoting improved charge extraction. As a result, devices incorporating this quantum dot capping layer retain 98% of their initial PCE after 450 h of ambient aging and achieve a champion efficiency of 20.74%. This strategy highlights the potential of hydrophobic ligand‐modified chalcogenide QDs as surface modifiers to enhance both the stability and performance of carbon‐based PSCs, offering a promising route toward scalable fabrication of durable perovskite solar modules. 

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.