Order-disorder phase transition and multiferroic behaviour in a metal organic framework compound (CH3)(2)NH2Co(HCOO)(3)

We have investigated the multiferroic and glassy behaviour of metal-organic framework (MOF) material (CH3)(2)NH2Co(CHOO)(3). The compound has perovskite-like architecture in which the metal-formate forms a framework. The organic cation (CH3)(2)NH2+ occupies the cavities in the formate framework in the framework via N-H center dot center dot center dot O hydrogen bonds. At room temperature, the organic cation is disordered and occupies three crystallographically equivalent positions. Upon cooling, the organic cation is ordered which leads to a structural phase transition at 155 K. The structural phase transition is associated with a para-ferroelectric phase transition and is revealed by dielectric and pyroelectric measurements. Further, a PE hysteresis loop below 155 K confirms the ferroelectric behaviour of the material. Analysis of dielectric data reveal large frequency dispersion in the values of dielectric constant and tan delta which signifies the presence of glassy dielectric behaviour. The material displays a antiferromagnetic ordering below 15 K which is attributed to the super-exchange interaction between Co2+ ions mediated via formate linkers. Interestingly, another magnetic transition is also found around 11 K. The peak of the transition shifts to lower temperature with increasing frequency, suggesting glassy magnetism in the sample. (C) 2016 AIP Publishing LLC.

Density functional theory based study of chlorine doped WS2-metal interface

Investigation of a transition metal dichalcogenide (TMD)-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors. In this work, we employ the Density Functional Theory calculations to analyze the modulation of the electronic structure of monolayer WS2 with chlorine doping and the relative changes in the contact properties when interfaced with gold and palladium. We initially examine the atomic and electronic structures of pure and doped monolayer WS2 supercell and explore the formation of midgap states with band splitting near the conduction band edge. Further, we analyze the contact nature of the pure supercell with Au and Pd. We find that while Au is physiosorbed and forms n-type contact, Pd is chemisorped and forms p-type contact with a higher valence electron density. Next, we study the interface formed between the Cl-doped supercell and metals and observe a reduction in the Schottky barrier height (SBH) in comparison to the pure supercell. This reduction found is higher for Pd in comparison to Au, which is further validated by examining the charge transfer occurring at the interface. Our study confirms that Cl doping is an efficient mechanism to reduce the n-SBH for both Au and Pd, which form different types of contact with WS2. (C) 2016 AIP Publishing LLC.

Direct numerical simulation of transition and turbulence in compressible mixing layer

The three-dimensional compressible Navier-Stokes equations are approximated by a fifth order upwind compact and a sixth order symmetrical compact difference relations combined with three-stage Ronge-Kutta method. The computed results are presented for convective Mach number Mc = 0.8 and Re = 200 with initial data which have equal and opposite oblique waves. From the computed results we can see the variation of coherent structures with time integration and full process of instability, formation of Lambda-vortices, double horseshoe vortices and mushroom structures. The large structures break into small and smaller vortex structures. Finally, the movement of small structure becomes dominant, and flow field turns into turbulence. It is noted that production of small vortex structures is combined with turning of symmetrical structures to unsymmetrical ones. It is shown in the present computation that the flow field turns into turbulence directly from initial instability and there is not vortex pairing in process of transition. It means that for large convective Mach number the transition mechanism for compressible mixing layer differs from that in incompressible mixing layer.

The Uniaxial Tensile Deformation of Ni Nanowire: Atomic-Scale Computer Simulations

The mechanical deformations of nickel nanowire subjected to uniaxial tensile strain at 300 K are simulated by using molecular dynamics with the quantum corrected Sutten-Chen many-body force field. We have used common neighbor analysis method to investigate the structural evolution of Ni nanowire during the elongation process. For the strain rate of 0.1%/ps, the elastic limit is up to about 11% strain with the yield stress of 8.6 GPa. At the elastic stage, the deformation is carried mainly through the uniform elongation of the distances between the layers (perpendicular to the Z-axis) while the atomic structure remains basically unchanged. With further strain, the slips in the {111} planes start to take place in order to accommodate the applied strain to carry the deformation partially, and subsequently the neck forms. The atomic rearrangements in the neck region result in a zigzag change in the stress-strain curve; the atomic structures beyond the region, however, have no significant changes. With the strain close to the point of the breaking, we observe the formation of a one-atom thick necklace in Ni nanowire. The strain rates have no significant effect on the deformation mechanism, but have some influence on the yield stress, the elastic limit, and the fracture strain of the nanowire.

Glass transition and crystallization process of hard magnetic bulk Nd60Al10Fe20Co10 metallic glass

Glass transition and crystallization process of bulk Nd60Al10Fe20Co10 metallic glass were investigated by means of dynamic mechanical thermal analysis (DMTA), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and scanning electronic microscopy (SEM). It is shown that the glass transition and onset crystallization temperature determined by DMTA at a heating rate of 0.167 K/s are 480 and 588 K respectively. The crystallization process of the metallic glass is concluded as follows: amorphous alpha-->alpha' + metastable FeNdAl novel phase -->alpha' + primary delta phase-->primary delta phase + eutectic delta phase Nd3Al phase + Nd3Co phase. The appearance of hard magnetism in this alloy is ascribed to the presence of amorphous phase with highly relaxed structure. The hard magnetism disappeared after the eutectic crystallization of amorphous phase.

Kinetics of Glass Transition and Crystallization in Carbon Nanotube Reinforced Mg-Cu-Gd Bulk Metallic Glass

Mg65 Cu25 Gdlo bulk metallic glass and its carbon nanotube reinforced composite were prepared. Differential scanning calorimeter (DSC) was used to investigate the kinetics of glass transition and crystallization processes. The influence of CNTs addition to the glass matrix on the glass transition and crystallization kinetics was studied. It is shown that the kinetic effect on glass transition and crystallization are preserved for both the monothetic glass and its glass composite. Adding CNTs in to the glass matrix reduces the influence of the heating rate on the crystallization process. In addition, the CNTs increase the energetic barrier for the glass transition. This results in the decrease of GFA . The mechanism of the GFA decrease was also discussed.

Simulating shock to detonation transition: Algorithm and results

An algorithm based on flux-corrected transport and the Lagrangian finite element method is presented for solving the problem of shock dynamics. It is verified through the model problem of one-dimensional strain elastoplastic shock wave propagation that the algorithm leads to stable, non-oscillatory results. Shock initiation and detonation wave propagation is simulated using the algorithm, and some interesting results are obtained. (C) 1999 Academic Press.

Experimental Study on the Transition Process to the Oscillatory Thermocapillary Convections in a Floating Half Zone

The transition process of the thermocapillary convection from a steady and axisymmetric mode to the oscillatory mode in a liquid bridge with a fixed aspect ratio and varied volume ratio was studied experimentally. To ensure the surface tension to play an important role in the ground-based experiment, the geometrical configuration of the liquid bridge was so designed that the associated dynamic Bond number Bd ≈ 1. The velocity fields were measured by Particle Image Velocimetry (PIV) technique to effectively distinguish the different flow modes during the transition period in the experiments. Our experiments showed that as the temperature difference increased the slender and fat bridges presented quite different features on the evolution in their flow feature: for the former the thermocapillary convection transformed from a steady and axisymmetric pattern directly into an oscillatory one; but for the latter a transition flow status, characterized by an axial asymmetric steady convection, appeared before reaching the oscillatory mode. Experimental observations agree with the results of numerical simulations and it is obvious that the volume of liquid bridge is a sensitive geometric parameter. In addition, at the initial stage of the oscillation, for the former a rotating oscillatory convection with azimuthal wave number m = 1 was observed while for the latter a pulsating oscillatory pattern with azimuthal wave number m = 2 emerged, and then with further increase of the temperature difference, the pulsating oscillatory convection with azimuthal wave number m = 2 evolved into a rotating oscillatory pattern with azimuthal wave number m = 2.

Slug to annular flow transition of microgravity two-phase flow

A new model is developed for predicting the transition from the slug to annular flow of adiabatic two-phase gas/liquid flow in microgravity (mu g) environment. This model is based on the analyses of the effects of the surface tension and the gas inertia in a sense of more physical approach. The drift-flux model is applied to determine the gas void fraction near the transition region. The new model is compared with previous models and experimental data, and the results show the improvement in explanation of the experimental results.

Stability of ZrTiCuNiBe Bulk Metallic Glass Upon Isothermal Annealing Near the Glass Transition Temperature

The stability of Zr41Ti14Cu12.5Ni10Be22.5 bulk metallic glass (BMG) upon isothermal annealing near the glass transition temperature has been investigated by using x-ray diffraction, differential scanning calorimetry, and the pulse echo overlap method. The density, elastic constants, and thermodynamic parameters as well as their annealing time dependence have been determined. The microstructural and properties changes of the annealed BMG were checked by acoustic measurement. Obvious structural and property changes were observed with prolonged annealing of the BMG near the glass transition temperature.

Carbon transition efficiency and process cost in high-rate, large-area deposition of diamond films by DC arc plasma jet

A new DC plasma torch in which are jet states and deposition parameters can be regulated over a wide range has been built. It showed advantages in producing stable plasma conditions at a small gas flow rate. Plasma jets with and without magnetically rotated arcs could be generated. With straight are jet deposition, diamond films could be formed at a rate of 39 mu m/h on Mo substrates of Phi 25 mm, and the conversion rate of carbon in CH4 to diamond was less than 3%. Under magnetically rotated conditions, diamond films could be deposited uniformly in a range of Phi 40 mm at 30 mu m/h, with a quite low total gas flow rate and high carbon conversion rate of over 11%. Mechanisms of rapid and uniform deposition of diamond films with low gas consumption and high carbon transition efficiency are discussed.

Coherent Structures in Transition of a Flat-Plate Boundary Layer at Ma=0.7

Direct numerical simulation (DNS) of a spatially evolving flat-plate boundary layer transition process at free stream Mach number 0.7 is performed. Tollmien-Schlichting (T-S) waves are added on the inlet boundary as the disturbances before transition. Typical coherent structures in the transition process are investigated based on the second invariant of velocity gradient tensor. The instantaneous shear stress and the mean velocity profile in the transition region are studied. In our view, the fact that the peak value of shear stress in the stress concentration area increases and exceeds a threshold value during the later stage of the transition process plays an important role in the laminar breakdown process.