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Determining ideal strength and failure mechanism of thermoelectric CuInTe 2 through quantum mechanicsCuInTe 2 is recognized as a promising thermoelectric material in the moderate temperature range, but its mechanical properties important for engineering applications remain unexplored so far. Herein, we applied quantum mechanics (QM) to investigate such intrinsic mechanical properties such as ideal strength and failure mechanism along with pure shear, uniaxial tension, and biaxial shear deformations. We found that the ideal shear strength of CuInTe 2 is 2.43 GPa along the (221)[11−1] slip system, which is much lower than its ideal tensile strength of 4.88 GPa along [1−10] in tension, suggesting that slipping along (221)[11−1] is the most likely activated failure mode under pressure. Shear induced failure of CuInTe 2 arises from softening and breakage of the covalent In–Te bond. However, tensile failure arises from breakage of the Cu–Te bond. Under biaxial shear load, compression leads to shrinking of the In–Te bond and consequent buckling of the In–Te hexagonal framework. We also found that the ideal strength of CuInTe 2 is relatively low among important thermoelectric materials, indicating that it is necessary to enhance the mechanical properties for commercial applications of CuInTe 2 .
Application of Digital Image Correlation (DIC) to the Measurement of Strain Concentration of a PVA Dual-Crosslink Hydrogel Under Large DeformationHydrogels are a class of soft, highly deformable materials formed by swelling a network of polymer chains in water. With mechanical properties that mimic biological materials, hydrogels are often proposed for load bearing biomedical or other applications in which their deformation and failure properties will be important. To study the failure of such materials a means for the measurement of deformation fields beyond simple uniaxial tension tests is required. As a non-contact, full-field deformation measurement method, Digital Image Correlation (DIC) is a good candidate for such studies. The application of DIC to hydrogels is studied here with the goal of establishing the accuracy of DIC when applied to hydrogels in the presence of large strains and large strain gradients. Experimental details such as how to form a durable speckle pattern on a material that is 90% water are discussed. DIC is used to measure the strain field in tension loaded samples containing a central hole, a circular edge notch and a sharp crack. Using a nonlinear, large deformation constitutive model, these experiments are modeled using the finite element method (FEM). Excellent agreement between FEM and DIC results for all three geometries shows that the DIC measurements are accurate up tomore »
Through a combined approach of experiment and simulation, this study quantifies the role of entanglements in determining the mechanical properties of glassy polymer blends. Uniaxial extension experiments on 100-nm films containing a bidisperse mixture of polystyrene enable quantitative comparison with molecular dynamics (MD) simulations of a coarse-grained model for polymer glasses, where the bidisperse blends allow us to systematically tune the entanglement density of both systems. In the MD simulations, we demonstrate that not all entanglements carry substantial load at large deformation, and our analysis allows the development of a model to describe the number of effective, load-bearing entanglements per chain as a function of blend ratio. The film strength measured experimentally and the simulated film toughness are quantitatively described by a model that only accounts for load-bearing entanglements.
Most elastomers undergo strain‐induced crystallization (SIC) under tension; as individual chains are held rigidly in a fixed position by an applied strain, their alignment along the strain field results in a shift from strain‐hardening (SH) to SIC. A similar degree of stretching is associated with the tension necessary to accelerate mechanically coupled, covalent chemical responses of mechanophores in overstretched chains, raising the possibility of an interplay between the macroscopic response of SIC and the molecular response of mechanophore activation. Here, thiol‐yne‐derived stereoelastomers doped covalently with a dipropiolate‐derivatized spiropyran (SP) mechanophore (0.25–0.38 mol%) are reported. The material properties of SP‐containing films are consistent with undoped controls, indicating that the SP is a reporter of the mechanical state of the polymer. Uniaxial tensile tests reveal correlations between mechanochromism and SIC, which are strain‐rate‐dependent. When mechanochromic films are stretched slowly to the point of mechanophore activation, the covalently tethered mechanophore remains trapped in a force‐activated state, even after the applied stress is removed. Mechanophore reversion kinetics correlate with the applied strain rate, resulting in highly tunable decoloration rates. Because these polymers are not covalently crosslinked, they are recyclable by melt‐pressing into new films, increasing their potential range of strain‐sensing, morphology‐sensing, and shape‐memory applications.
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