RESUMO
In this contribution, we present a study of the mechanical properties of porous nanoshells measured with a nanoindentation technique. Porous nanoshells with hollow designs can present attractive mechanical properties, as observed in hollow nanoshells, but coupled with the unique mechanical behavior of porous materials. Porous nanoshells display mechanical properties that are dependent on shell porosity. Our results show that, under smaller porosity values, deformation is closely related to the one observed for polycrystalline and single-crystalline nanoshells involving dislocation activity. When porosity in the nanoparticle is increased, plastic deformation was mediated by grain boundary sliding instead of dislocation activity. Additionally, porosity suppresses dislocation activity and decreases nanoparticle strength, but allows for significant strain hardening under strains as high as 0.4. On the other hand, Young's modulus decreases with the increase in nanoshell porosity, in agreement with the established theories of porous materials. However, we found no quantitative agreement between conventional models applied to obtain the Young's modulus of porous materials.
RESUMO
Using molecular dynamics simulations, we assess the uniaxial deformation response of ice I h as described by two popular water models, namely, the all-atom TIP4P/Ice potential and the coarse-grained mW model. In particular, we investigate the response to both tensile and compressive uniaxial deformations along the [0001] and [ 0 1 ¯ 10 ] crystallographic directions for a series of different temperatures. We classify the respective failure mechanisms and assess their sensitivity to strain rate and cell size. While the TIP4P/Ice model fails by either brittle cleavage under tension at low temperatures or large-scale amorphization/melting, the mW potential behaves in a much more ductile manner, displaying numerous cases in which stress relief involves the nucleation and subsequent activity of lattice dislocations. Indeed, the fact that mW behaves in such a malleable manner even at strain rates that are substantially higher than those applied in typical experiments indicates that the mW description of ice I h is excessively ductile. One possible contribution to this enhanced malleability is the absence of explicit protons in the mW model, disregarding the fundamental asymmetry of the hydrogen bond that plays an important role in the nucleation and motion of lattice dislocations in ice I h .