Solid-phase wetting at grain boundaries in the Zr-Nb system

The microstructure of Zr-Nb polycrystalline alloys with niobium concentrations of 1, 2.5, 4, and 8 wt % is investigated in the temperature interval of 620–840°C. It is revealed that the second solid phase β-Nb forms either a chain of separate lens-like precipitates or continuous homogeneous layers at grain boundaries in zirconium, depending on the annealing temperature and the energy of the Zr/Zr grain boundary. It is shown that the greater the quantity of the second solid phase, the lower is the temperature of the termination of grain-boundary wetting. A model is constructed that explains the dependence of the temperature of grain boundary wetting on the amount of wetting phase. It is found that the complete wetting of all grain boundaries in zirconium by the second solid phase does not occur in Zr-Nb alloys.     

First observation of a wetting phase transition in low-angle grain boundaries

The wetting phase transition at low-angle intercrystallite grain boundaries has been experimentally observed. In contrast to the high-angle grain boundaries with the misorientation angels θ > 15°, the low-angle grain boundaries (θ < 15°) are not continuous two-dimensional defects, but constitute a discrete wall (network) of lattice dislocations (edge and/or helical). The theory predicts that, depending on θ, either a continuous layer of the liquid phase or a wall (network) of microscopic liquid tubes on wetted dislocation nuclei is formed at completely wetted low-angle grain boundaries. It has been shown that the continuous liquid layers at low-angle grain boundaries in the Cu-Ag alloys appear at the temperature T _wminL = 970°C, which is 180°C higher than the onset temperature T _wmin = 790°C and 50°C lower than the finish temperature of the wetting phase transition at high-angle grain boundaries, T _wmax = 1020°C.     

Superfluidity of grain boundaries in solid 4He

By large-scale quantum Monte Carlo simulations we show that grain boundaries in 4He crystals are generically superfluid at low temperature, with a transition temperature of the order of approximately 0.5 K at the melting pressure; nonsuperfluid grain boundaries are found only for special orientations of the grains. We also find that close vicinity to the melting line is not a necessary condition for superfluid grain boundaries, and a grain boundary in direct contact with the superfluid liquid at the melting curve is found to be mechanically stable and the grain-boundary superfluidity observed by Sasaki et al. [Science 313, 1098 (2006)10.1126/science.1130879] is not just a crack filled with superfluid.     

Defect chemistry of grain boundaries in proton-conducting solid oxides

The defect chemistry of charged grain boundaries in an acceptor-doped oxide in equilibrium with water vapour is examined theoretically. The basis of the theoretical approach is that the formation of charged grain boundaries and attendant space-charge zones is governed by differences in the standard chemical potentials of oxygen vacancies and hydroxide ions between bulk and grain-boundary core, that is, by the thermodynamic driving energies for defect redistribution. A one-dimensional continuum treatment is used to predict the space-charge potential and defect concentrations in the grain-boundary core as a function of water partial pressure, temperature and acceptor dopant concentration for various values of the two thermodynamic driving energies. The results are discussed with respect to experimental data in the literature for acceptor-doped perovskite oxides (e.g. BaZrO₃) and fluorite oxides (e.g. CeO₂).     

Wetting of grain boundaries by the second solid phase in Al-based alloys

This work presents data on changes in the structure and properties of aluminum-based alloys subjected to severe plastic deformation by high-pressure torsion. Microstructure and the composition and change in temperature for phases are studied for double (Al-Zn, Al-Mg) and ternary (Al-Mg-Zn) alloys. Tie-lines of the liquid phase wetting of grain boundaries and grain boundary solvus lines are constructed on phase diagrams of our Al-Zn and Al-Mg systems. The shifting of the phase composition in the bulk of aluminum grains from the Al + τ region to the Al + η region of the Al-Mg-Zn phase diagram with an increase in the specific area of grain boundaries is described.     

The formation of rhombohedral phase during the slow cooling of the Al-Zn solid solutions

The decomposition of Al-Zn solid solutions (from 20 to 60 wt. % of zinc) during slow cooling was studied by differential thermal analysis. The X-ray diffraction and electron microscopic investigation of structural changes were carried out on samples heat-treated simultaneously with DTA-samples. The pronounced peaks on DTA-curves were explained by the formation of metastable rhombohedral α′ _R -phase. This decomposition of supercooled Al-Zn solid solution starts at temperatures corresponding to the nose of the C-shaped T-T-T curve for the beginning of transformation.     

Grain boundary wetting phase transition and analysis of the energy characteristics of grain boundaries in the Sns-(Zn/Sn)l system

Regularities of the interaction of tin grain boundaries (special Σ5 and general Σ17 〈001〉) and a Sn-Zn melt of equilibrium composition were studied. The grain boundary wetting phase transition temperature was determined; for Σ5 and Σ17, it is 216°C. More than 90% of the general grain boundaries were completely wetted by the melt over a range of temperatures, from the eutectic melting temperature to the tin melting temperature. It was shown that the anisotropy of interphase energy at the solid tin-Zn-Sn melt interface is 64 ± 10 mJ m^?2 at 216°C. The energies of the Σ5 and Σ17 grain boundaries in the range of 201–216°C were obtained on the basis of the experimental dependence of the dihedral angle on temperature.     

Role of Pr segregation in acceptor-state formation at ZnO grain boundaries

The role of Pr doping on double Schottky barrier formations at ZnO single grain boundaries was investigated by the combination of current-voltage measurements, atomic-resolution Z-contrast scanning transmission electron microscopy, and first-principles calculations. Although Pr segregated to the specific atomic site along the boundaries, it was found not to be the direct cause of nonlinear current-voltage properties. Instead, under appropriate annealing conditions, Pr enhances formations of acceptor-type native defects that are essential for the creation of double Schottky barriers in ZnO.     

Effect of hydrogenation on the grain structure and parameters of a solid solution of commercial titanium after preliminary electron-beam treatment

Electron-beam treatment of commercial titanium prior to hydrogenation enhances the subsequent hydrogen saturation and leads to the formation of concentration inhomogeneities and subgrain structure in the solid solution.     

Effect of grain boundaries on the electron work function of nanocrystalline nickel

The electron work function of nickel with various grain sizes has been studied. It has been shown that the work function decreases as the specific length of grain boundaries in nickel increases with decreasing average grain size. It has been found that the transformation of grain boundaries from a nonequilibrium to equilibrium state leads to an increase in the electron work function by 0.15 eV.     

Effect of copassivation of Cl and Cu on CdTe grain boundaries

Using a first-principles method, we investigate the structural and electronic properties of grain boundaries (GBs) in polycrystalline CdTe and the effects of copassivation of elements with far distinct electronegativities. Of the two types of GBs studied in this Letter, we find that the Cd core is less harmful to the carrier transport, but is difficult to passivate with impurities such as Cl and Cu, whereas the Te core creates a high defect density below the conduction band minimum, but all these levels can be removed by copassivation of Cl and Cu. Our analysis indicates that for most polycrystalline systems copassivation or multipassivation is required to passivate the GBs.     

Effect of graphene grain boundaries on MoS_2/graphene heterostructures

The grain boundaries of graphene are disordered topological defects, which would strongly affect the physical and chemical properties of graphene. In this paper, the spectral characteristics and photoresponse of MoS_2/graphene heterostructures are studied. It is found that the blueshift of the G and 2 D peaks of graphene in Raman spectrum is due to doping. The lattice mismatch at the graphene boundaries results in a blueshift of MoS_2 features in the photoluminescence spectra, comparing to the MoS_2 grown on SiO_2. In addition, the photocurrent signal in MoS_2/hexagonal single-crystal graphene heterostructures is successfully captured without bias, but not in MoS_2/polycrystalline graphene heterostructures.The electron scattering at graphene grain boundaries affects the optical response of MoS_2/graphene heterostructures. The photoresponse of the device is attributed to the optical absorption and response of MoS_2 and the high carrier mobility of graphene. These findings offer a new approach to develop optoelectronic devices based on two-dimensional material heterostructures.     

Effect of Cr on the wetting in Cu/graphite system

The isotherm wetting and spreading behaviors of the molten Cu-Cr alloys with 0.5, 1.0 and 2.0 at.% Cr on porous graphite substrates were investigated at 1373 K in a flowing Ar atmosphere using a modified sessile drop method. The wettability improves with increasing Cr content in the alloy as a result of phase transition from Cr₃C₂ to more wettable and metallic-like Cr₇C₃ developed at the interface. The spreading kinetics are controlled by the interfacial reaction in the early stage and the diffusion of Cr from the drop bulk to the triple junction in the later stage together with a transition in the intermediate stage.     

Finite-size effects on the structure of grain boundaries

We present a combined experimental and theoretical analysis of the structure of finite-sized Sigma 3 [112] grain boundaries in Au. High-resolution electron microscopy shows lattice translations at the grain boundary, with the magnitude of the translation varying along the finite-sized grain boundaries. The presence of this structural profile is explained using continuum elasticity theory and first-principles calculations as originating from a competition between elastic energy and the energy cost of forming continuous [111] planes across the boundary. This competition leads to a structural transition between offset-free and nontrivial grain boundary structures at a critical grain boundary size, in agreement with the experiments. We also provide a method to estimate the energy barrier of the gamma surface.     

Effect of hydrostatic pressure on the migration of tilt grain boundaries in Sn- and Al-bicrystals

Abstract

The use of hydrostatic pressure as an intensive parameter for investigation of grain boundaries (GBs) migration in bicrystals is potentially important in gaining additional information on the mechanism of GB migration. This is because an analysis of the pressure dependence of the GB mobility yields a new activation parameter of the migration process, namely the activation volume V* which quantitatively is the difference between the volumes of the system in the ground and activated states. Only a few experiments to study the pressure dependence of GB mobility are known [1,2]. These experiments were made on polycrystalline materials. They provide the average data for all GBs in polycrystal and do not permit the determination of the connection between GB structure and value of activation volume V* of GB migration. In studying the mobility of single boundaries of a given type, there is the possibility of connecting the activation volume with the GB structural peculiarities, in particular, of determining the misorientation dependence of the activation volume, that is, of determining V* for GBs having various degrees of ordering.     

Faceting of a moving grain boundary and its effect on the kinetic properties of grain boundaries

The motion of an individual half-loop grain boundary in zinc is studied experimentally. A correlation is revealed between the half-loop’s mobility and the change in the shape of its structural elements (curved segments, facets, and grain boundary edges). A hysteresis is observed on the temperature dependence curve of grain boundary mobility. The results from investigating grain boundary migration accompanied by faceting inside zinc bicrystals indicate that unsteady grain boundary motion occurs upon high-temperature isothermal annealing. The unsteady motion is due to the considerable difference between the mobility of a facet and that of the curved part of a grain boundary.