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.

The Displacement and Strain Field of Three-Dimensional Rheologic Model of Earthquake Preparation

Based on the three-dimensional elastic inclusion model proposed by Dobrovolskii, we developed a rheological inclusion model to study earthquake preparation processes. By using the Corresponding Principle in the theory of rheologic mechanics, we derived the analytic expressions of viscoelastic displacement U(r, t) , V(r, t) and W(r, t), normal strains epsilon(xx) (r, t), epsilon(yy) (r, t) and epsilon(zz) (r, t) and the bulk strain theta (r, t) at an arbitrary point (x, y, z) in three directions of X axis, Y axis and Z axis produced by a three-dimensional inclusion in the semi-infinite rheologic medium defined by the standard linear rheologic model. Subsequent to the spatial-temporal variation of bulk strain being computed on the ground produced by such a spherical rheologic inclusion, interesting results are obtained, suggesting that the bulk strain produced by a hard inclusion change with time according to three stages (alpha, beta, gamma) with different characteristics, similar to that of geodetic deformation observations, but different with the results of a soft inclusion. These theoretical results can be used to explain the characteristics of spatial-temporal evolution, patterns, quadrant-distribution of earthquake precursors, the changeability, spontaneity and complexity of short-term and imminent-term precursors. It offers a theoretical base to build physical models for earthquake precursors and to predict the earthquakes.

Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding.

We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidized Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and of a potential originally developed to simulate SiO(2) polymorphs. The potential parameters are chosen to reproduce the structure, charge distribution, tensile surface stress, and interactions with single water molecules of a natively oxidized Si surface model previously obtained by means of accurate density functional theory simulations. We have applied the potential to the case of hydrophilic silicon wafer bonding at room temperature, revealing maximum room temperature work of adhesion values for natively oxidized and amorphous silica surfaces of 97 and 90 mJm(2), respectively, at a water adsorption coverage of approximately 1 ML. The difference arises from the stronger interaction of the natively oxidized surface with liquid water, resulting in a higher heat of immersion (203 vs 166 mJm(2)), and may be explained in terms of the more pronounced water structuring close to the surface in alternating layers of larger and smaller densities with respect to the liquid bulk. The computed force-displacement bonding curves may be a useful input for cohesive zone models where both the topographic details of the surfaces and the dependence of the attractive force on the initial surface separation and wetting can be taken into account.

Theory and Application of the Transient Injection Well Test

Based on the theory of the pumping well test, the transient injection well test was suggested in this paper. The design method and the scope of application are discussed in detail. The mathematical models are developed for the short-time and long-time transient injection test respectively. A double logarithm type curve matching method was introduced for analyzing the field transient injection test data. A set of methods for the transient injection test design, experiment performance and data analysis were established. Some field tests were analyzed, and the results show that the test model and method are suitable for the transient injection test and can be used to deal with the real engineering problems.

The development of an inhomogeneous damage field in an elastic-plastic model

By making use of the evolution equation of the damage field as derived from the statistical mesoscopic damage theory, we have preliminarily examined the inhomogeneous damage field in an elastic-plastic model under constant-velocity tension. Three types of deformation and damage field evolution are presented. The influence of the plastic matrix is examined. It seems that matrix plasticity may defer the failure due to damage evolution. A criterion for damage localization is consistent with the numerical results.

Crack Tip Field and J-Integral with Strain Gradient Effect

The mode I plane strain crack tip field with strain gradient effects is presented in this paper based on a simplified strain gradient theory within the framework proposed by Acharya and Bassani. The theory retains the essential structure of the incremental version of the conventional J_2 deformation theory No higher-order stress is introduced and no extra boundary value conditions beyond the conventional ones are required. The strain gradient effects are considered in the constitutive relation only through the instantaneous tangent modulus. The strain gradient measures are included into the tangent modulus as internal parameters. Therefore the boundary value problem is the same as that in the conventional theory Two typical crack Problems are studied: (a) the crack tip field under the small scale yielding condition induced by a linear elastic mode-I K-field and (b) the complete field for a compact tension specimen. The calculated results clearly show that the stress level near the crack tip with strain gradient effects is considerable higher than that in the classical theory The singularity of the strain field near the crack tip is nearly equal to the square-root singularity and the singularity of the stress field is slightly greater than it. Consequently, the J-integral is no longer path independent and increases monotonically as the radius of the calculated circular contour decreases.

Mode I crack tip field with strain gradient effects

A plane strain mode I crack tip field with strain gradient effects is investigated. A new strain gradient theory is used. An elastic-power law hardening strain gradient material is considered and two hardening laws, i.e. a separation law and an integration Law are used respectively. As for the material with the separation law hardening, the angular distributions of stresses are consistent with the HRR field, which differs from the stress results([19]); the angular distributions of couple stresses are the same as the couple stress results([19]). For the material with the integration law hardening, the stress field and the couple stress field can not exist simultaneously, which is the same as the conclusion([19]), but for the stress dominated field, the angular distributions of stresses are consistent with the HRR field; for the couple stress dominated field, the angular distributions of couple stresses are consistent with those in Ref. [19]. However, the increase in stresses is not observed in strain gradient plasticity because the present theory is based on the rotation gradient of the deformation only, while the crack tip field of mode I is dominated by the tension gradient, which will be shown in another paper.

Closed form solutions of T-stress in plane elasticity crack problems

The T-stress is considered as an important parameter in linear elastic fracture mechanics. In this paper, several closed form solutions of T-stress in plane elasticity crack problems in an infinite plate are investigated using the complex potential theory. In the line crack case, if the applied loading is the remote stress or the concentrated forces, the T-stress can be derived from the basic field. Here, the basic field is defined as the field caused by the applied loading in the infinite plate without the crack. For the circular are crack, the T-stress can be abstracted from a known solution. For the cusp crack problems, the T-stress can be separated from the obtained stress solution for which the conformal mapping technique is used.

Lateral field emitters fabricated using carbon nanotubes

We report on the fabrication of lateral emitters using carbon nanotubes (CNTs) grown via plasma enhanced chemical vapour deposition (PECVD). Carbon nanotubes are dispersed randomly onto a substrate, mapped, contacted with metal, and by etching the substrate, a suspended lateral emitter structure is formed. Field emission measurements from the lateral emitters show a turn-on voltage as low as 12 V. The emission characteristics showed good fits to the Fowler-Nordheim (FN) theory indicating that conventional field emission was indeed observed from these devices. © 2003 Elsevier Science B.V. All rights reserved.

Non-axisymmetric magnetostatic equilibrium with strong twisted component of magnetic field

The perturbation theory is applied further to the discussion of the equilibrium properties of a sunspot-like magnetic field with a strong twisted component. The basic state reduces to the usual one discussed extensively for the axisymmetric magnetostatic equilibrium with twisted component of magnetic field, and the perturbed state is described by two coupled equations. As the magnetic force-line is twisted, there is a magnetic tension in the azimuthal direction. In this case, the perturbed total pressure is no longer independent of the azimuthal variable θ, and the magnetic field in the dark penumbal fibril may be either stronger or weaker relatively.

Turbulent passive scalar field of a small prandtl number

The statistical-mechanics theory of the passive scalar field convected by turbulence, developed in an earlier paper [Phys. Fluids 28, 1299 (1985)], is extended to the case of a small molecular Prandtl number. The set of governing integral equations is solved by the equation-error method. The resultant scalar-variance spectrum for the inertial range is F(k)~x−5/3/[1+1.21x1.67(1+0.353x2.32)], where x is the wavenumber scaled by Corrsin's dissipation wavenumber. This result reduces to the − (5)/(3) law in the inertial-convective range. It also approximately reduces to the − (17)/(3) law in the inertial-diffusive range, but the proportionality constant differs from Batchelor's by a factor of 3.6.

A closure theory of intermittency of turbulence

The variational approach to the closure problem of turbulence theory, proposed in an earlier article [Phys. Fluids 26, 2098 (1983); 27, 2229 (1984)], is extended to evaluate the flatness factor, which indicates the degree of intermittency of turbulence. Since the flatness factor is related to the fourth moment of a turbulent velocity field, the corresponding higher-order terms in the perturbation solution of the Liouville equation have to be considered. Most closure methods discard these higher-order terms and fail to explain the intermittency phenomenon. The computed flatness factor of the idealized model of infinite isotropic turbulence ranges from 9 to 15 and has the same order of magnitude as the experimental data of real turbulent flows. The intermittency phenomenon does not necessarily negate the Kolmogorov k−5/3 inertial range spectrum. The Kolmogorov k−5/3 law and the high degree of intermittency can coexist as two consistent consequences of the closure theory of turbulence. The Kolmogorov 1941 theory [J. Fluid Mech. 62, 305 (1974)] cannot be disqualified merely because the energy dissipation rate fluctuates.

A passive scalar field convected by turbulence

Classical statistical mechanics is applied to the study of a passive scalar field convected by isotropic turbulence. A complete set of independent real parameters and dynamic equations are worked out to describe the dynamic state of the passive scalar field. The corresponding Liouville equation is solved by a perturbation method based upon a Langevin–Fokker–Planck model. The closure problem is treated by a variational approach reported in earlier papers. Two integral equations are obtained for two unknown functions: the scalar variance spectrum F(k) and the effective damping coefficient (k). The appearance of the energy spectrum of the velocity field in the two integral equations represents the coupling of the scalar field with the velocity field. As an application of the theory, the two integral equations are solved to derive the inertial-convective-range spectrum, obtaining F(k)=0.61 −1/3 k−5/3. Here is the dissipation rate of the scalar variance and is the dissipation rate of the energy of the velocity field. This theoretical value of the scalar Kolmogorov constant, 0.61, is in good agreement with experiments.

Magnetic field configurations of radio jets in the double source of radio galaxy

As an improvement of resolution of observations, more and more radio galaxies with radiojets have been identified and many fine structures in the radio jets yielded. In the presentpaper, the two-dimensional magnetohydrodynamical theory is applied to the analysis of themagnetic field configurations in the radio jefs. Two-dimensional results not only are con-sistent theoretically, but also explain the fine structures of observations. One of the theo-retical models is discussed in detail, and is in good agreement as compared with the observedradio jets of NGC6251. The results of the present paper also show that the magneticfields in the radio jets are mainly longitudinal ones and associate with the double sources ofQSOs if the magnetic field of the central object is stronger; the fields in the radio jets aremainly transverse ones and associate with the double sources of radio galaxies if the fieldof the central object is weaker. The magnetic field has great influence on the morphol-ogy and dynamic process.

Variational approach to the closure problem of turbulence theory

A new method is proposed to solve the closure problem of turbulence theory and to drive the Kolmogorov law in an Eulerian framework. Instead of using complex Fourier components of velocity field as modal parameters, a complete set of independent real parameters and dynamic equations are worked out to describe the dynamic states of a turbulence. Classical statistical mechanics is used to study the statistical behavior of the turbulence. An approximate stationary solution of the Liouville equation is obtained by a perturbation method based on a Langevin-Fokker-Planck (LFP) model. The dynamic damping coefficient eta of the LFP model is treated as an optimum control parameter to minimize the error of the perturbation solution; this leads to a convergent integral equation for eta to replace the divergent response equation of Kraichnan's direct-interaction (DI) approximation, thereby solving the closure problem without appealing to a Lagrangian formulation. The Kolmogorov constant Ko is evaluated numerically, obtaining Ko = 1.2, which is compatible with the experimental data given by Gibson and Schwartz, (1963).