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We report an unexpected yet significant precipitation-strengthening effect with remarkable thermal stability in an otherwise conventionally non-heat treatable AA3104 aluminium alloy. We reveal that a minor addition of Cu plays a critical role in the alloy's strength and thermal stability, and explain the underpinning mechanisms. The primary strengthening β′ phase can be engineered to exhibit distinctive structural characteristics, including regularly-spaced Cu atom columns at the coherent β′ /Al interfaces, stacking faults and resultant domains. Our atomistic simulations rationalise that these microscopic characteristics are directly promoted by the Cu addition. The Cu-decorated interfaces promote β′ phase nucleation and result in strong, directional covalent-like Cu-Si bonding at the β′ /Al interfaces. Specifically, the interfacial Cu columns increase the work of separation of the habit-plane interfaces and reduce the interface energy, resulting in significant strengthening and stabilising effects. The Cu columns also facilitate the stacking fault formation in the β′ phase. Collectively, these features enhance the strengthening effect and thermal stability of the precipitates. This study demonstrates the potential for exploring "new" features in "old" alloys to advance alloy science and technology. [Display omitted] [ABSTRACT FROM AUTHOR]

Modulation of material physical and chemical properties through selective surface engineering is currently one of the most active research fields, aimed at optimizing functional performance for applications. The activity of exposed crystal planes determines the catalytic, sensory, photocatalytic, and electrochemical behavior of a material. In the research on nanomagnets, it opens up new perspectives in the fields of nanoelectronics, spintronics, and quantum computation. Herein, we demonstrate controllable magnetic modulation of α-MnO2 nanowires, which displayed surface ferromagnetism or antiferromagnetism, depending on the exposed plane. First-principles density functional theory calculations confirm that both Mn- and O-terminated α-MnO2 (1 1 0) surfaces exhibit ferromagnetic ordering. The investigation of surface-controlled magnetic particles will lead to significant progress in our fundamental understanding of functional aspects of magnetism on the nanoscale, facilitating rational design of nanomagnets. Moreover, we approved that the facet engineering pave the way on designing semiconductors possessing unique properties for novel energy applications, owing to that the bandgap and the electronic transport of the semiconductor can be tailored via exposed surface modulations. [ABSTRACT FROM AUTHOR]

Superplastic deformation of polycrystalline materials is usually accommodated by diffusion-assisted grain boundary (GB) sliding at high temperatures. Lowering the temperature requirement for commercial superplastic forming enables green and cost-effective manufacturing. Recently, room-temperature (RT) superplasticity was realized in ultrafine-grained Al–Zn based alloys, but the underlying mechanism remains unclear. Here, we conducted in-situ tensile straining and post-mortem electron microscopy characterization, and atomistic density functional theory simulation to understand the RT superplasticity of an Al–15 Zn (at%) alloy. Results showed that the superplasticity is achieved by GB sliding and grain rotation, assisted by the continuous diffusion of Zn. In-situ observations showed Zn atoms diffusing from within grains to GBs, resulting in a Zn nanolayer at the GBs that acts as a solid lubricant to decrease the energy barrier of GB sliding. This research advances our understanding of diffusion-assisted deformation mechanism that is a prerequisite for the rational design of new materials with RT superplasticity. [Display omitted] [ABSTRACT FROM AUTHOR]

Highlights: [•] Cu atom tends to occupy the core position in the Ag–Cu nanoclusters. [•] Global minimum of Ag12Cu1 cluster is predicted to be cuboctahedral shape. [•] High symmetry clusters have high magnetic moment. [•] Icosahedral core–shell Ag12Cu1 cluster has ferromagnetic properties. [Copyright &y& Elsevier]

Solute clustering is a technologically important microstructural process in Al alloys. Exerting control over this process to enhance the alloy properties and reduce the energy costs of production is a major scientific and technological focus, with automotive sheet applications serving as a key driver. In this work, we detail changes in the state of clustering arising from the insertion of a thermomechanical pre-ageing process, via a coil-cooling step in a commercial production line, immediately after solution treatment. This pre-ageing step effectively mitigates the negative effects of the natural ageing on the mechanical properties that would otherwise occur after solution treatment and ahead of the final paint-bake step. Our work was focussed on a short duration/low temperature single-step pre-ageing process on a Cu-lean grade of AA6016. Using a combination of atom probe tomography and first principles density functional theory simulations, we are able to reveal and explain the atomic-scale microstructure arising from this thermomechanical process. Mg–Si co-clusters ≥ 20 solute atoms were found responsible for the excellent properties in the material exposed to the pre-ageing plus paint-baking process. Our simulations revealed that vacancies can effectively stabilise single-species Si clusters enabling them to attract further solute and serving as a pathway to formation of the larger Mg–Si co-clusters that are so beneficial to alloy properties. Our simulations also revealed that the nearest neighbour configurations are a critical aspect to the stability of the clusters. Image, graphical abstract [ABSTRACT FROM AUTHOR]

Understanding the band structure evolution of (AlxGa1−x)2O3 alloys is of fundamental importance for developing Ga2O3-based power electronic devices and vacuum ultraviolet super-radiation hard detectors. Here, we report on the bandgap engineering of β-(AlxGa1−x)2O3 thin films and the identification of compositionally dependent electronic band structures by a combination of absorption spectra analyses and density functional theory calculations. Single-monoclinic β-phase (AlxGa1−x)2O3 (0 ≤ x ≤ 0.54) films with a preferred (−201) orientation were grown by laser molecular beam epitaxy with tunable bandgap ranging from 4.5 to 5.5 eV. The excellent fitting of absorption spectra by the relation of (αhν)1/2∝ (hν-E) unambiguously identifies that β-(AlxGa1−x)2O3 alloys are indirect bandgap semiconductors. Theoretical calculations predict that the indirect nature of β-(AlxGa1−x)2O3 becomes more pronounced with increased Al composition due to the increased eigenvalue energy gap between M and Г points in the valence band. The experimentally determined indirect bandgap exhibits almost a linear relationship with Al composition, which is consistent with the theoretical calculation and indicates a small bowing effect and a good miscibility. The identification and modulation of (AlxGa1−x)2O3 band structures allows rational design of ultra-wide bandgap oxide heterostructures for the applications in power electronics and solar-blind or X-ray detection. [ABSTRACT FROM AUTHOR]

Highlights: [•] A review of the rise of computational techniques in atom probe microscopy. [•] The role of computation in enabling rigorous data analysis. [•] The new field of atom probe crystallography. [•] The nexus between atomic-scale microscopy and atomic scale materials modelling. [•] The future: atom probe microscopy and “the cloud”. [ABSTRACT FROM AUTHOR]

Abstract: Controllable doping of semiconductor nanowires is critical to realize their proposed applications, however precise and reliable characterization of dopant distributions remains challenging. In this article, we demonstrate an atomic-resolution three-dimensional elemental mapping of pristine semiconductor nanowires on growth substrates by using atom probe tomography to tackle this major challenge. This highly transferrable method is able to analyze the full diameter of a nanowire, with a depth resolution better than 0.17nm thanks to an advanced reconstruction method exploiting the specimen's crystallography, and an enhanced chemical sensitivity of better than 8-fold increase in the signal-to-noise ratio. [Copyright &y& Elsevier]

We report the magnetotransport properties of large area graphene on stretchable polyethylene terephthalate substrates. At 2 K, weak localization of electrons introduced negative magnetoresistance at low field; a transition to positive magnetoresistance followed as the external field increases. Our results suggest that weak localization contributes to Hall effect at low temperature. At room temperature, only classical Lorentz force contribution can be observed. Angular dependence of the external magnetic field on longitudinal and transverse resistivity is measured to test the interplay between weak localization and Lorentz force contribution. Quantitative simulations based on quantum interference theory produced excellent agreement with the experiments. [ABSTRACT FROM AUTHOR]

Abstract: Atom probe tomography (APT) is capable of simultaneously revealing the chemical identities and three dimensional positions of individual atoms within a needle-shaped specimen, but suffers from a limited field-of-view (FOV), i.e., only the core of the specimen is effectively detected. Therefore, the capacity to analyze the full tip is crucial and much desired in cases that the shell of the specimen is also the region of interest. In this paper, we demonstrate that, in the analysis of III–V nanowires epitaxially grown from a substrate, the presence of the flat substrate positioned only micrometers away from the analyzed tip apex alters the field distribution and ion trajectories, which provides extra image compression that allows for the analysis of the entire specimen. An array of experimental results, including field desorption maps, elemental distributions, and crystallographic features clearly demonstrate the fact that the whole tip has been imaged, which is confirmed by electrostatic simulations. [Copyright &y& Elsevier]

We report the fabrication of single crystal kinked ZnO[001] and [100] nanowires (NWs). From the detailed morphology andmicrostructure analyzed by transmission electron microscopy, we discussthe growth characteristics, including nucleation and kinking, froma growth process point of view. We have discovered that the crystallographicproperty of the substrate surface played a critical role in determiningthe growth directions, which in turn determine the characteristicsof single crystal kinking. A mechanism based on the unbalanced facetgrowth was proposed to explain the kinking of the single crystal kinkednanowires. Photoluminescence spectra confirm that the optical propertyof the ZnO NWs was not altered by the single crystal kinking. [ABSTRACT FROM AUTHOR]