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Rapid crystallization behavior of amorphous Tex Se 1 − x thin films limits the use of these alloys as coatings and in optoelectronic devices. Understanding the short- and medium-range ordering of the amorphous structure and the fundamental physics governing the crystallization of the films is crucial. Although the lack of long range crystalline order restricts the characterization of the amorphous films, electron microscopy offers a way to extract information about the nanoscale ordering. In this paper, the local ordering of amorphous Tex Se 1 − x thin films with x = 0.22 , 0.61 , 0.70 , 0.90 , and 1 grown by thermal evaporation is investigated using radial distribution function (RDF) and fluctuation electron microscopy (FEM) analysis. RDF results show that the nearest-neighbor distances of selenium (Se) and tellurium (Te) in their crystalline structure are preserved, and their bond lengths increase with the addition of Te. Density functional theory (DFT) calculations predict structures with interatomic distances similar to those measured experimentally. Additionally, fluctuations in atomic coordination are analyzed. Medium range order (MRO) analysis obtained from FEM and DFT calculations suggests that there are at least two populations within the chain network structure, which are close to the Se–Se and Te–Te intrachain distances. For the binary alloy with x > 0.61, Tex Se 1 − x , Te–Te like populations increase and Te fragments might form, suggesting that the glass forming ability decreases rapidly. [ABSTRACT FROM AUTHOR]

Classical nucleation theory is used to consider the solidification of a melt confined between two planar surfaces. The critical nucleus shapes and the associated nucleation energy barriers are computed as a function of the thickness of the film and the film's relevant bulk and interface energies. The analysis is then repeated for the melting transition, and expressions for the depression and elevation of the melting temperature, relative to the thermodynamic bulk melting temperature of the film material, are found. A nucleus morphology diagram is constructed. This diagram presents the lowest energy morphology of the nuclei, as well as melting points, as a function of the system parameters. Using the nucleus morphology diagram, experimental and system parameters that allow for the desired nucleation behavior can be identified. Furthermore, the nucleus morphology diagram illustrates a region of parameter space where the film is predicted to solidify above its thermodynamic bulk melting temperature, a behavior termed presolidification. The theory is used to predict the temperature at which the nucleation of the solid phase and liquid phase is expected for Ge between two glass substrates. Furthermore, a possible route for controlling the orientation of the film is identified. By controlling the growth temperature, certain orientations may not be able to nucleate, thereby reducing the possible number of orientations within a film. [ABSTRACT FROM AUTHOR]

At high pressure, Mg is expected to transform to the body-centered-cubic (BCC) phase. We use density functional theory to explore the structure of ⟨111⟩-type dislocation cores in BCC Mg as a function of pressure. As the pressure is reduced from the region of absolute stability for the BCC phase, the dislocation cores spread. When dislocation cores overlap the displacements of columns of atoms resemble the nanodisturbances observed in TiNb alloys known as gum metal. As the pressure is lowered further, these regions transform into the hexagonal close-packed phase. The ideal tensile strength of BCC Mg is also computed as a function of pressure. Despite its low shear modulus, BCC Mg is predicted to be intrinsically brittle at absolute zero. [ABSTRACT FROM AUTHOR]

A simple mathematical argument explains a recently identified route for the ion beam synthesis of nanoclusters with a narrowed size distribution. The key idea is that growth conditions for which the average nanocluster size is increasing rapidly can lead to narrowed size distributions. Modeling candidate processes using a self-consistent, mean-field theory shows that normalized nanocluster size distributions with full-width at half-maximum of 17% of the average can be attained. [ABSTRACT FROM AUTHOR]

Pulsed-laser melting (PLM) is commonly used to achieve a fast quench rate in both thin films and nanoparticles. A model for the size evolution during PLM of nanoparticles confined in a transparent matrix, such as those created by ion-beam synthesis, is presented. A self-consistent mean-field rate equations approach that has been used successfully to model ion beam synthesis of germanium nanoparticles in silica is extended to include the PLM process. The PLM model includes classical optical absorption, multiscale heat transport by both analytical and finite difference methods, and melting kinetics for confined nanoparticles. The treatment of nucleation and coarsening behavior developed for the ion beam synthesis model is modified to allow for a nonuniform temperature gradient and for interacting liquid and solid particles with different properties. The model allows prediction of the particle size distribution after PLM under various laser fluences, starting from any particle size distribution including as-implanted or annealed simulated samples. A route for narrowing the size distribution of embedded nanoparticles is suggested, with simulated distribution widths as low as 15% of the average size. [ABSTRACT FROM AUTHOR]

Isotopically pure 74Ge nanocrystals were formed in a sapphire matrix by the ion beam synthesis method. In contrast to those embedded in amorphous silica, sapphire-embedded nanocrystals are clearly faceted and are preferentially oriented with respect to the crystalline matrix. In situ transmission electron microscopy of heated samples reveals that the nanocrystals melt at 955±15 °C, very near to the bulk Ge melting point. The Raman spectra indicate that the sapphire-embedded Ge nanocrystals are under compressive stress in the range of 3–4 GPa. The magnitude of the stress is consistent with that expected for hydrostatic pressure arising from solidification. Stress relaxation was not observed for sapphire-embedded Ge nanocrystals; this is attributed to the slow self-diffusion rate of the alumina matrix atoms at temperatures below the nanocrystal melting point. [ABSTRACT FROM AUTHOR]

Freestanding Ge nanocrystals that are stable under ambient conditions have been synthesized in a two-step process. First, nanocrystals with a mean diameter of 5 nm are grown in amorphous SiO2 by ion implantation followed by thermal annealing. The oxide matrix is then removed by selective etching in diluted HF to obtain freestanding nanocrystals on a Si wafer. After etching, nanocrystals are retained on the surface and the size distribution is not significantly altered. Freestanding nanocrystals are stable under ambient atmospheric conditions, suggesting formation of a self-limiting native oxide layer. For freestanding as opposed to embedded Ge nanocrystals, an additional amorphouslike contribution to the Raman spectrum is observed and is assigned to surface reconstruction-induced disordering of near-surface atoms. [ABSTRACT FROM AUTHOR]

Due to their unique boundary conditions, nanowire heterostructures may exhibit defect-free interfaces even for systems with large lattice mismatch. Heteroepitaxial material integration is limited by lattice mismatches in planar systems, but we use a variational approach to show that nanowire heterostructures are more effective at relieving mismatch strain coherently. This is an equilibrium model based on the Matthews critical thickness in which the lattice mismatch strain is shared by the nanowire overlayer and underlayer, and could as well be partially accomodated by the introduction of a pair of misfit dislocations. The model is highly portable to other nanowire material systems and can be used to estimate critical feature sizes. We find that the critical radius of this system is roughly an order of magnitude larger than the critical thickness of the corresponding thin film/substrate material system. Finite element analysis is used to assess some aspects of the model; in particular, to show that the variational approach describes well the decay of the strain energy density away from the interface. [ABSTRACT FROM AUTHOR]

Presents a study that investigated the magnetic structure of stacking faults in nickel utilizing a fully self-consistent, layered Korringa-Kohn-Rostocker approach. Complications of alloy and overlayer systems; Discussion of the Korringa-Kohn-Rostocker approach; Calculations of the electronic structures of the close-packed bulk systems.