Crystalline misfit-angle implications for solid sliding

For the contact of two finite portions of interacting rigid crystalline surfaces, we compute the pinning energy barrier dependency on the misfit angle and contact area. This simple model allows us to investigate a broad contact-size and angular range, thus obtaining the statistical properties of the energy barriers opposing sliding for a single asperity. These data are used to generate the distribution of static frictional thresholds for the contact of polycrystals, as in dry or even lubricated friction. This distribution is used as the input of a master equation to predict the sliding properties of macroscopic contacts.     

Persistent currents in mesoscopic rings and conformal invariance

The effect of point defects on persistent currents in mesoscopic rings is studied in a simple tight-binding model. Using an analogy with the treatment of the critical quantum Ising chain with defects, conformal invariance techniques are employed to relate the persistent current amplitude to the Hamiltonian spectrum just above the Fermi energy. From this, the dependence of the current on the magnetic flux is found exactly for a ring with one or two point defects. The effect of an aperiodic modulation of the ring, generated through a binary substitution sequence, on the persistent current is also studied. The flux-dependence of the current is found to vary remarkably between the Fibonacci and the Thue-Morse sequences. Received: 4 March 1998 / Revised: 20 April 1998 / Accepted: 30 April 1998     

Towards the construction of mesoscopic species with emergent and functional properties via the derivatisation of molybdenum-oxide ‘Giant-Wheel’ clusters

Polyoxometalate chemistry has proved to be an extraordinary source of a large variety of compounds, clusters and solid–state structures—these are built using very simple metal oxygen fragments linked together in an enormous variety of modes. Herein we focus on the ‘Giant-Wheel’ clusters which contain 154 and 176 Mo atoms and examine the variety of structural modifications that has been achieved to date with these systems. The generation of structural vacancies (here referred to as defects), substitution of ligands, and incorporation of hetero-metallic centres offers many fascinating possibilities with respect to the targeted functionalisation of these species for a pre-determined function and application. Furthermore, evidence is presented which suggests the identity of the most labile and, therefore, most easily derivatised units present in these systems. The consequences of this assignment are then discussed in the context of inter- (formation of layers and chains) and intra- (assembly inside the cavity) molecular growth.     

Electronic transport time through mesoscopic devices with contact barriers

Information about the transport time of electrons through a quasi one-dimensional sample is obtained by calculating the energy auto-correlation function of the conductance. Depending on the length of the sample and its coupling to the external device (here modelled by perfectly conducting leads), the transport time undergoes a smooth crossover between two different limiting regimes. In the case of long samples and good coupling it coincides with the diffusion time. In the opposite limit of short and weakly coupled systems, however, the transport time is given by the reciprocal of the quantum mechanical decay width into the leads. The transition between both regimes is discussed in terms of a few model independent concepts.     

Effect of Intercalated LiF on Interface Contact Characteristics of MoS2 Field Effect Transistor: A First-Principles Study

Based on the first-principles calculation, the effect of intercalated LiF on the contact characteristics of the interface between Au electrode and MoS₂ layer is studied. It is found that adding LiF film can change the contact type between metal electrode Au and MoS₂ layer from Schottky contact to ohmic contact, which is accompanied by interfacial charge transfer from LiF layer to MoS₂ layer and the downward movement of d (d_xy and d_z2) orbital of Mo atom and p (p_x and p_y) orbital of S atom to Fermi level. And the interlayer spacing between LiF layer and Au electrode has a great impact on the interface contact characteristics. The electric field effect and stress effect of interface contact of Au, LiF and MoS₂ (Au/LiF/MoS₂)is more obvious than that of interface contact of Au and MoS₂ (Au/MoS₂). Au/LiF/MoS₂ shows ohmic contact with the interlayer spacing between Au layer and LiF layer less than 3.05 Å and with the electric field less than 0.15 VÅ⁻¹, respectively, while Au/MoS₂ still shows N-type Schottky contact. These findings are helpful to control the contact resistance and have guiding significance for high performance MoS₂ field effect transistor and other electronic components.     

Size effects and idealized dislocation microstructure at small scales: Predictions of a Phenomenological model of Mesoscopic Field Dislocation Mechanics: Part II

In Part I of this set of two papers, a model of mesoscopic plasticity is developed for studying initial-boundary value problems of small scale plasticity. Here we make qualitative, finite element method-based computational predictions of the theory. We demonstrate size effects and the development of strong inhomogeneity in simple shearing of plastically constrained grains. Non-locality in elastic straining leading to a strong Bauschinger effect is analyzed. Low shear strain boundary layers in constrained simple shearing of infinite layers of polycrystalline materials are not predicted by the model, and we justify the result based on an examination of the no-dislocation-flow boundary condition. The time-dependent, spatially homogeneous, simple shearing solution of PMFDM is studied numerically. The computational results and an analysis of continuous dependence with respect to initial data of solutions for a model linear problem point to the need for a nonlinear study of a stability transition of the homogeneous solution with decreasing grain size and increasing applied deformation. The continuous-dependence analysis also points to a possible mechanism for the development of spatial inhomogeneity in the initial stages of deformation in lower-order gradient plasticity theory. Results from thermal cycling of small scale beams/films with different degrees of constraint to plastic flow are presented showing size effects and reciprocal-film-thickness scaling of dislocation density boundary layer width. Qualitative similarities with results from discrete dislocation analyses are noted where possible.We discuss the convergence of approximate solutions with mesh refinement and its implications for the prediction of dislocation microstructure development, motivated by the notion of measure-valued solutions to conservation laws.     

有限长线接触弹流润滑研究的现状与展望

在已有的研究工作积累文献调研的基础上，对有限长线接触弹流润滑研究的形成背景、发展过程、研究现状及其应用等进行了简要的综合介绍与分析评述，并指出了现有的研究工作的特点、存在的问题和进一步研究的主政方向及其必要性，展望了这方面研究工作的发展前景。     

N—H…X (X = Cl and Br) hydrogen bonds in three isomorphous 3,5‐dichloropyridinium salts

Specific short contacts are important in crystal engineering. Hydrogen bonds have been particularly successful and together with halogen bonds can be useful for assembling small molecules or ions into crystals. The ionic constituents in the isomorphous 3,5‐dichloropyridinium (3,5‐diClPy) tetrahalometallates 3,5‐dichloropyridinium tetrachloridozincate(II), (C₅H₄Cl₂N)₂[ZnCl₄] or (3,5‐diClPy)₂ZnCl₄, 3,5‐dichloropyridinium tetrabromidozincate(II), (C₅H₄Cl₂N)₂[ZnBr₄] or (3,5‐diClPy)₂ZnBr₄, and 3,5‐dichloropyridinium tetrabromidocobaltate(II), (C₅H₄Cl₂N)₂[CoBr₄] or (3,5‐diClPy)₂CoBr₄, arrange according to favourable electrostatic interactions. Cations are preferably surrounded by anions and vice versa ; rare cation–cation contacts are associated with an antiparallel dipole orientation. N—H…X (X = Cl and Br) hydrogen bonds and X …X halogen bonds compete as closest contacts between neighbouring residues. The former dominate in the title compounds; the four symmetrically independent pyridinium N—H groups in each compound act as donors in charge‐assisted hydrogen bonds, with halogen ligands and the tetrahedral metallate anions as acceptors. The M —X coordinative bonds in the latter are significantly longer if the halide ligand is engaged in a classical X …H—N hydrogen bond. In all three solids, triangular halogen‐bond interactions are observed. They might contribute to the stabilization of the structures, but even the shortest interhalogen contacts are only slightly shorter than the sum of the van der Waals radii.     

Experimental evidence of non-standard bifurcations in non-smooth oscillator dynamics

Analytical and experimental investigations are performed in order to characterize the dynamic behaviour of a non-smooth rotational oscillator, which exhibits multiple discontinuity boundaries in the phase space. The physical system consists of a rotating body subjected to an elastic restoring force and in contact with one or two rough discs rotating with constant driving velocities. The presence of multiple discontinuity boundaries caused by frictional contacts leads to non-standard bifurcations that are studied by means of a simple mechanical model.A test set-up has then been built to investigate the correctness of modelling of the friction force and the validity of the proposed model for technical applications: the experimental measurements qualitatively and quantitatively capture the basic scenarios anticipated by the model while a strong robustness of the phenomena pointed out by the theoretical analyses has been revealed in the experiments.