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A survey of published literature reveals a difference in the density of amorphous and crystalline solids (organic and inorganic) on the order of 10%–15%, whereas for metallic alloys, it is found to be typically less than 5%. Standard geometric models of atomic packing can account for the polymeric and inorganic glasses without requiring changes in interatomic separations (bond lengths). By contrast, the relatively small difference in density between crystalline and glassy metals (and metallic alloys) implies variations in interatomic separations due to merging orbitals giving rise to reduced atomic volumes. To test this hypothesis, quantum density functional theory computations were carried out on ordered and irregular clusters of aluminum. The results point to decreasing interatomic distances with decreasing coordination, from which one can deduce that the geometrical method of random hard sphere packing significantly underestimates the densities of amorphous metallic alloys. [ABSTRACT FROM AUTHOR]

Modern wide field-of-view atom probes permit observation of a wide range of crystallographic features that can be used to calibrate the tomographic reconstruction of the analyzed volume. In this study, methodologies to determine values of the geometric parameters involved in the tomographic reconstruction of atom probe data sets are presented and discussed. The influence of the tip to electrode distance and specimen temperature on these parameters is explored. Significantly, their influence is demonstrated to be very limited, indicating a relatively wide regime of experimental parameters space for sound atom probe tomography (APT) experiments. These methods have been used on several specimens and material types, and the results indicate that the reconstruction parameters are specific to each specimen. Finally, it is shown how an accurate calibration of the reconstruction enables improvements to the quality and reliability of the microscopy and microanalysis capabilities of the atom probe. [ABSTRACT FROM AUTHOR]

Electric fields are regarded as a promising means of graphene oxide reduction, but previous studies have only focused on pristine graphene. Here, based on first principles density functional theory calculations, we report on electric field mediated reduction of neutral and charged O and hydroxyl groups from both pristine and defective graphene sheets. The critical electric field strengths for different species are determined in facilitating a progressive and selective graphene oxide reduction. Our results demonstrate that the presence of vacancy defects significantly inhibits the effectiveness of electric fields as a means of reduction of O and OH functionals, due to the complexities that arise between the functional group and vacancy edge atoms in the presence of an applied electric field. [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]

Ferroelectric materials have been extensively explored for applications in electronic devices because of their ferroelectric/ferroelastic domain switching behaviour under electric bias or mechanical stress. Recent findings on applying mechanical loading to manipulate reversible logical signals in non-volatile ferroelectric memory devices make ferroelectric materials more attractive to scientists and engineers. However, the dynamical microscopic structural behaviour of ferroelectric domains under stress is not well understood, which limits the applications of ferroelectric/ferroelastic switching in memory devices. Here, the kinetics of reversible and irreversible ferroelectric domain switching induced by mechanical stress in relaxor-based ferroelectrics was explored. In-situ transmission electron microscopy investigation revealed that 90° ferroelastic and 180° ferroelectric domain switching can be induced by low and high mechanical stresses. The nucleation and growth of nanoscale domains overwhelm the defect-induced pinning effect on the stable micro-domain walls. This study provides deep insights for exploring the mechanical kinetics for ferroelectric/ferroelastic domains and a clear pathway to overcome the domain pinning effect of defects in ferroelectrics. [ABSTRACT FROM AUTHOR]

We report the atomic-scale observation of parallel development of super elasticity and reversible dislocation-based plasticity from an early stage of bending deformation until fracture in GaAs nanowires. While this phenomenon is in sharp contrast to the textbook knowledge, it is expected to occur widely in nanostructures. This work indicates that the super recoverable deformation in nanomaterials is not simple elastic or reversible plastic deformation in nature, but the coupling of both. [ABSTRACT FROM AUTHOR]

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]

Carbon atoms are counted at near atomic-level precision using a scanning transmission electron microscope calibrated by carbon nanocluster mass standards. A linear calibration curve governs the working zone from a few carbon atoms up to 34 000 atoms. This linearity enables adequate averaging of the scattering cross sections, imparting the experiment with near atomic-level precision despite the use of a coarse mass reference. An example of this approach is provided for layer counting of stacked graphene sheets. Suspended graphene sheets with a size below 100 nm are visualized, providing quantitative measurement in a regime inaccessible to optical and scanning probe methods. [ABSTRACT FROM AUTHOR]

Atom-probe microscopy offers unprecedented insights on the subnanometer structure and chemistry of materials in three dimensions. The actual spatial resolution achievable is however still an uncertain parameter, as no comprehensive study has been undertaken to unveil the physics underpinning how key parameters impact the performance. Here, we present a comprehensive investigation of the in-depth and lateral resolution of the technique. We discuss methods to estimate the resolution and show a resolution better than 20 pm in-depth. Models to support our results were developed and are discussed in the present letter. [ABSTRACT FROM AUTHOR]