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At least 1,207 records · Page 67

Tensile twin nucleation events coupled to neighboring slip observed in three dimensions

Low-symmetry crystals and polycrystals have anisotropic mechanical properties which, given better understanding of their deformation modes, could lead to development of next generation materials. Understanding how grains in a bulk polycrystal interact will guide and improve material modeling. In this work, we show that tensile twins, in hexagonal close-packed metals, form where the macroscopic stress does not generate appropriate shear stress and vice versa. We use non-destructive high-energy X-ray diffraction microscopy to map local crystal orientations in three dimensions in a series of tensile strain states in a zirconium polycrystal. Twins and intragranular orientation variations are observed and it is found that deformation-induced rotations in neighboring grains are spatially correlated with many twins. We conclude that deformation twinning involves complex multigrain interactions which must be included in polycrystal plasticity models.

3-D characterization↗

Improvement of aerosol activation/ice nucleation in a source-oriented WRF-Chem model to study a winter Storm in California

The source-oriented Weather Research and Forecasting chemistry (SOWC) model is modified to improve mixed-phase cloud parameterization by including aerosol aging processes (external mixture) in cloud activation/nucleation. The improved SOWC model is applied to investigate how aerosol mixing state influences cloud and ice formation and atmospheric optical properties during a winter storm. SOWC tracks 6-dimensional chemical variables (X, Z, Y, Size Bins, Source Types, Species) through an explicit simulation of atmospheric chemistry and physics. A new module is implemented into the enhanced SOWC model to simulate microphysics processes with all source-oriented hydrometeors (cloud, ice, rain, snow and graupel) by using the modified Morrison two-moment microphysics scheme. In this study, all aerosol source types can activate to form cloud droplets based on the Köhler theory, but the dust source type is the only source of ice nuclei (IN). Here, the Goddard shortwave and longwave radiation schemes are modified to use a new geometric optics method to estimate cloud optical properties by considering the chemistry components and the physical shape of each hydrometeor.

54 ENVIRONMENTAL SCIENCES↗

Modeling of aqueous species interaction energies prior to nucleation in cement-based gel systems

Arguably the most ubiquitous construction material in modern civilization, concrete is enabling the development of megacities around the globe together with increasing living standards in developing nations. However, the exact formation mechanisms of the strength-giving calcium-rich gels remain a topic of debate. Using density functional modeling, we simulate the fundamental solution-based building blocks of cement hydrates (calcium ions and silicate and aluminate monomers) and their propensity to form pair-wise complexes with bonding environments characteristic of those found in calcium-silicate-hydrate, calcium-alumino-silicate-hydrate and sodium-containing calcium-alumino-silicate-hydrate gels, as assessed from Gibbs free energies of chemical reactions. By accurately simulating the high pH pore solution chemistry in Portland cements and related systems, along with discrete solvation of the species, we hypothesize potential early age formation routes of the gels and discuss limitations and future work associated with this approach.

36 MATERIALS SCIENCE↗