RESUMO
Molecular dynamics (MD) simulations are used to directly observe nucleation of median cracks in oxide glasses under indentation. Indenters with sharp angles can nucleate median cracks in samples with no pre-existing flaws, while indenters with larger indenter angles cannot. Increasing the tip radius increases the critical load for nucleation of the median crack. Based upon an independent set of simulations under homogeneous loading, the fracture criterion in the domain of the principal stresses is constructed. The fracture criterion, or "fracture locus", can quantitatively explain the observed effects of indenter angle and indenter tip radius on median crack nucleation. Our simulations suggest that beyond the maximum principal stress, plasticity and multi-axial stresses should also be considered for crack nucleation under indentation, even for brittle glassy systems.
RESUMO
We investigated the relationship between molecular structure and field-effect hole mobility in a family of fused-ring polythiophene copolymers that we designed recently. The results suggest that a repeat unit that possesses a C(2) axis perpendicular to the conjugation plane is important to achieve a high-mobility. Our finding is supported by a review of literature data: Many polymer semiconductors showing a hole or electron mobility >0.1 cm(2)/V.s feature a repeat unit with C(2) symmetry; however exceptions have been found from some push - pull polymer structures.
RESUMO
We investigate the heterogeneous dynamics of calcium aluminosilicate liquids across both the peraluminous and peralkaline regimes. Using the isoconfigurational ensemble method we find a clear correlation between dynamical heterogeneities and concentration fluctuations. Regions of high dynamic propensity have higher concentrations of both calcium and aluminum, whereas low propensity regions are silica rich. The isoconfigurational ensemble is found to be a powerful tool for studying the origin of heterogeneous dynamics of industrially relevant glass-forming liquids.
