RESUMEN
The mechanism of the increase in ductility in bulk metallic glass matrix composites over monolithic bulk metallic glasses is to date little understood, primarily because the interplay between dislocations in the crystalline phase and shear bands in the glass could neither be imaged nor modelled in a validated way. To overcome this roadblock, we show that shear bands can be imaged in three dimensions by atom probe tomography from density variations in the reconstructed atomic density, which density-functional theory suggests being a local-work function effect. Imaging of near-interface shear bands in Ti48 Zr20 V12 Cu5 Be15 bulk metallic glass matrix composite permits measurement of their composition, thickness, branching and interactions with the dendrite interface. These results confirm that shear bands here nucleate from stress concentrations in the glass due to intense, localized plastic deformation in the dendrites rather than intrinsic structural inhomogeneities.
RESUMEN
We present a generally applicable parameter-free first-principles method to determine electronic spin relaxation times and apply it to the technologically important group-IV materials silicon, diamond, and graphite. We concentrate on the Elliott-Yafet mechanism, where spin relaxation is induced by momentum scattering off phonons and impurities. In silicon, we find a ~T(-3) temperature dependence of the phonon-limited spin relaxation time T(1) and a value of 4.3 ns at room temperature, in agreement with experiments. For the phonon-dominated regime in diamond and graphite, we predict a stronger ~T(-5) and ~T(-4.5) dependence that limits T(1) (300 K) to 180 and 5.8 ns, respectively. A key aspect of this Letter is that the parameter-free nature of our approach provides a method to study the effect of any type of impurity or defect on spin transport. Furthermore we find that the spin-mix amplitude in silicon does not follow the E(g)(-2) band gap dependence usually assigned to III-V semiconductors but follows a much weaker and opposite E(g)(0.67) dependence. This dependence should be taken into account when constructing silicon spin transport models.
RESUMEN
First-principles calculation of diffusion coefficients between Mg and Al is investigated comprehensively using density functional theory (DFT). The effect of different uncertainty sources arising from first principles calculations has been investigated systematically. These sources include the diffusion model, energetic, entropic and attempt frequency calculations. Variation in self and impurity diffusion coefficients of Mg and Al in stable phases are quantified using different DFT settings and compared with the experiments. Using the optimal DFT settings, diffusion coefficients in metastable phases of Al and Mg are predicted. The dataset refers to "An integrated experimental and computational study of diffusion and atomic mobility of the aluminum-magnesium system" [1].
RESUMEN
Decades of research has been focused on improving the high-temperature properties of nickel-based superalloys, an essential class of materials used in the hot section of jet turbine engines, allowing increased engine efficiency and reduced CO2 emissions. Here we introduce a new 'phase-transformation strengthening' mechanism that resists high-temperature creep deformation in nickel-based superalloys, where specific alloying elements inhibit the deleterious deformation mode of nanotwinning at temperatures above 700 °C. Ultra-high-resolution structure and composition analysis via scanning transmission electron microscopy, combined with density functional theory calculations, reveals that a superalloy with higher concentrations of the elements titanium, tantalum and niobium encourage a shear-induced solid-state transformation from the γ' to η phase along stacking faults in γ' precipitates, which would normally be the precursors of deformation twins. This nanoscale η phase creates a low-energy structure that inhibits thickening of stacking faults into twins, leading to significant improvement in creep properties.