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The effect of W on the nanovoid formation in annealed amorphous Al2O3 was studied by transmission electron microscopy and molecular dynamics simulations. A comparison of the void formation behavior in electron-beam deposited Al2O3 (without W) and resistance-heating deposited Al2O3 (with 10 at. % W) revealed that W enhances the formation and growth of nanovoids. An analysis of the pair distribution function (PDF) in both types of amorphous Al2O3 showed that the introduction of W into amorphous Al2O3 brings about a significant change in the amorphous structure. Furthermore, it was found by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) that sub-nm sized W clusters exist in as-deposited Al2O3 prepared by resistance-heating and then dissolve in the amorphous matrix with annealing. The combination of PDF analysis and HAADF-STEM observation provides evidence that the enhancement of void formation originates in the heterogeneous short-range atomic configurations induced by the addition of W. [ABSTRACT FROM AUTHOR]

We have performed angle-resolved photoemission spectroscopy (ARPES) on Cux, (PbSe)5(Bi2Se3)6 [(CPSBS); x = 1.47], a superconductor derived from a topological insulator heterostructure, to elucidate the electronic states relevant to the occurrence of possible unconventional superconductivity. Upon Cu intercalation into the parent compound (PbSe)s(Bi2Se3)6, we observed a distinct energy shift of the bulk conduction band due to electron doping. Photon-energy-dependent ARPES measurements of CPSBS revealed that the observed bulk band forms a cylindrical electronlike Fermi surface at the Brillouin-zone center. The two-dimensional nature of the bulk electronic states puts strong constraints on the possible topological character of the superconducting state in CPSBS. [ABSTRACT FROM AUTHOR]

Abstract: The formation mechanism of a high density of nanovoids by annealing amorphous Al2O3 thin films prepared by an electron beam deposition method was investigated. Transmission electron microscopy observations revealed that nanovoids ∼1–2nm in size were formed by annealing amorphous Al2O3 thin films at 973K for 1–12h, where the amorphous state was retained. The elastic stiffness, measured by a picosecond laser ultrasound method, and the density, measured by X-ray reflectivity, increased drastically after the annealing process, despite nanovoid formation. These increases indicate a change in the amorphous structure during the annealing process. Molecular dynamics simulations indicated that an increase in stable AlO6 basic units and the change in the ring distribution lead to a drastic increase in both the elastic stiffness and the density. It is probable that a pre-annealed Al2O3 amorphous film consists of unstable low-density regions containing a low fraction of stable AlO6 units and stable high-density regions containing a high fraction of stable AlO6 units. Thus, local density growth in the unstable low-density regions during annealing leads to nanovoid formation (i.e., local volume shrinkage). [Copyright &y& Elsevier]

Solid-state precipitation is a key heat-treatment strategy for strengthening engineering alloys. Therefore, predicting the precipitation process of localized solute-rich clusters, such as Guinier-Preston (GP) zones, is necessary. We quantitatively evaluated the critical nucleus size and nucleation barrier of GP zones in Al-Cu alloys, illustrating the precipitation preferences of single-layer (GP1) and double-layer (GP2) GP zones. Based on classical nucleation theory using an effective multi-body potential for dilute Al-Cu systems, our model predicted GP1 and GP2 precipitation sequences at various temperatures and Cu concentrations in a manner consistent with experimental observations. The crossover between formation enthalpy curves of GP1 and GP2 with increasing cluster size determines the critical conditions under which GP2 zones can nucleate without prior formation of GP1 zones. This relationship reflects competing interactions within and between clusters. The results illustrate the underlying mechanisms of competing nucleation between zones, and provide guidance for tailoring aging conditions to achieve desired mechanical properties for specific applications.

Using molecular dynamics simulations we show that two distinct crystallization processes, depending on the temperature at which crystallization occurs, appear in a supercooled liquid. As a model for glass-forming materials, an Al2O3 model system, in which both the glass transition and crystallization from the supercooled liquid can be well reproduced, is employed. Simulations in the framework of an isothermal-isobaric ensemble indicate that the calculated time-temperature-transformation curve for the crystallization to γ(defect spinel)-Al2O3 exhibited a typical nose shape, as experimentally observed in various glass materials. During annealing above the nose temperature, the structure of the supercooled liquid does not change before the crystallization, because of the high atomic mobility (material transport). Thus, the crystallization is governed by the abrupt crystal nucleation, which results in the formation of a stable crystal structure. In contrast, during annealing below the nose temperature, the structure of the supercooled liquid gradually changes before the crystallization, and the formed crystal structure is less stable than that formed above the nose temperature, because of the restricted material transport.

The Mg-Y-Zn ternary alloy system contains a series of novel structures known as long-period stacking ordered (LPSO) structures. The formation process and its key concept from a viewpoint of phase transition are not yet clear. The current study reveals that the phase transformation process is not a traditional spinodal decomposition or structural transformation but, rather a novel hierarchical phase transformation. In this transformation, clustering occurs first, and the spatial rearrangement of the clusters induce a secondary phase transformation that eventually lead to two-dimensional ordering of the clusters. The formation process was examined using in situ synchrotron radiation small-angle X-ray scattering (SAXS). Rapid quenching from liquid alloy into thin ribbons yielded strongly supersaturated amorphous samples. The samples were heated at a constant rate of 10 K/min. and the scattering patterns were acquired. The SAXS analysis indicated that small clusters grew to sizes of 0.2 nm after they crystallized. The clusters distributed randomly in space grew and eventually transformed into a microstructure with two well-defined cluster-cluster distances, one for the segregation periodicity of LPSO and the other for the in-plane ordering in segregated layer. This transformation into the LPSO structure concomitantly introduces the periodical stacking fault required for the 18R structures.

Predicting the equilibrium ordered structures at internal interfaces, especially in the case of nanometer-scale chemical heterogeneities, is an ongoing challenge in materials science. In this study, we established an ab-initio coarse-grained modeling technique for describing the phase-like behavior of a close-packed stacking-fault-type interface containing solute nanoclusters, which undergo a two-dimensional disorder-order transition, depending on the temperature and composition. Notably, this approach can predict the two-dimensional medium-range ordering in the nanocluster arrays realized in Mg-based alloys, in a manner consistent with scanning tunneling microscopy-based measurements. We predicted that the repulsively interacting solute-cluster system undergoes a continuous evolution into a highly ordered densely packed morphology while maintaining a high degree of six-fold orientational order, which is attributable mainly to an entropic effect. The uncovered interaction-dependent ordering properties may be useful for the design of nanostructured materials utilizing the self-organization of two-dimensional nanocluster arrays in the close-packed interfaces.

The adiabatic elastic constants ( C(ij)) of cristobalite have been evaluated successfully over the temperature range of 300-1800 K using the molecular-dynamics method with a fluctuation formula. Cristobalite shows a negative Poisson ratio over this temperature range. However, the mechanisms differ between the alpha and beta phases. In the cubic beta phase, C44 exhibits a value extremely close to C11 rather than C12, in contrast to the Cauchy relation. This predicts a remarkable property that the longitudinal and transverse velocities coincide for the acoustic waves propagating along the [100] direction.

The transports of tritiated ATP, ADP and AMP from the aqueous to scintillator phase with and without octadecylamine (or dodecyl guanidine) have been studied by the layered scintillation method and a theory suitable for an explanation of the results has been presented. (1) Transport processes were all expressed by the first order kinetics. (2) For the simple partitioning of ATP, the reciprocal of the rate constant of the backward permeation was linear with respect to the square of the partition coefficient. (3) For the transport of nucleotide with chemical reaction, the reciprocal of the rate constant of the backward permeation was linear against the overall partition coefficient of nucleotide. (4) A theory was presented on the basis of a general diffusion equation by assuming the two-film model with potential energy near the interface. (5) The theory could explain the dependences of the permeation rates on the partition coefficients. (6) From the finding that the ratio of the apparent diffusion coefficient in aqueous to scintillator phase was much smaller than unity, the occurrence of an energy barrier at interface was suggested. For the simple partitioning of ATP, the energy barrier was not significant.