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.

A noble and single source precursor for the synthesis of metal-rich sulphides embedded in an N-doped carbon framework for highly active OER electrocatalysts

Here, we demonstrate a green and environment-friendly pyrolysis route for the synthesis of metal-rich sulphide embedded in an N-doped carbon (NC) framework in the absence of sulphide ions (S2-). The metal-chelate complex (tris(ethylenediamine) metal(II) sulfate) serves as a new and single source precursor for the synthesis of earth abundant and non-precious hybrid structures such as metal-rich sulphides Co9S8@NC and Ni3S2@ NC when M-II = Co2+ and Ni2+ and counter sulphate (SO42-) ions are the source of S. Both the hybrids show superior OER activity as compared to commercial RuO2.

Size-dependent inelastic behavior of particle-reinforced metal-matrix composites

The strengthening behavior of particle-reinforced metal-matrix composites (MMCp) is primarily attributed to the dislocation strengthening effect and the load-transfer effect. To account for these two effects in a unified way, a new hybrid approach is developed in this paper by incorporating the geometrically necessary dislocation strengthening effect into the incremental micromechanical scheme. By making use of this hybrid approach, the particle-size-dependent inelastic deformation behavior of MMCp is given. Some comparisons with the available experimental results demonstrate that the present approach is satisfactory.

Flow Stress of Biomorphous Metal-Matrix Composites

For metal-matrix composites (MMCs), interfacial debonding between the ductile matrix and the reinforcing hard inclusions is an important failure mode. A fundamental approach to improving the properties of MMCs is to optimize their microstructure to achieve maximum strength and toughness. Here, we investigate the flow stress of a MMC with a nanoscale microstructure similar to that of bone. Such a 'biomorphous' MMC would be made of staggered hard and slender nanoparticles embedded in a ductile matrix. We show that the large aspect ratio and the nanometer size of inclusions in the biomorphous MMC lead to significantly improved properties with increased tolerance of interfacial damage. In this case, the partially debonded inclusions continue to carry mechanical load transferred via longitudinal shearing of the matrix material between neighboring inclusions. The larger the inclusion aspect ratio, the larger is the flow stress and work hardening rate for the composite. Increasing the volume concentration of inclusion also makes the biomorphous MMC more tolerant of interfacial damage.

Material response and failure mechanism of unidirectional metal matrix composites under impulsive shear loading

The material response and failure mechanism of unidirectional metal matrix composite under impulsive shear loading are investigated in this paper. Both experimental and analytical studies were performed. The shear strength of unidirectional C-f/A356.0 composite and A356.0 aluminum alloy at high strain rate were measured with a modified split Hopkinson torsional bar technique. The results indicated that the carbon fibers did not improve the shear strength of aluminum matrix if the fiber orientation aligned with the shear loading axis. The microscopic inspection of the fractured surface showed a multi-scale zigzag feature which implied a complicated shear failure mechanism in the composite. In addition to testing, the micromechanical stress field in the composite was analyzed by the generalized Eshelby equivalent method (GEEM). The influence of cracking in matrix on the micromechanical stress field was investigated as well. The results showed that the stress distribution in the composite is quite nonhomogeneous and very high shear stress concentrations are found in some regions in the matrix. The high shear stress concentration in the matrix induces tensile cracking at 45 degrees to the shear direction. This in turn aggravates the stress concentration at the fiber/matrix interface and finally leads to a catastrophic failure in the composite. From the correlation between the analysis and experimental results, the shear failure mechanism of unidirectional C-f/A356.0 composite can be elucidated qualitatively.

Ab initio pair potentials at metal-ceramic interfaces

A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O2-, Ag and Mg2+, Al and O2-, Al and Mg2+. The interfacial potentials, obtained from this method, demonstrate general features of bondings between metal atoms and ceramic ions.

Effect of temperature on dislocation emission from crack tip for BCC metal Mo

The effect of thermally activated energy on the dislocation emission from a crack tip in BCC metal Mo is simulated in this paper. Based on the correlative reference model on which the flexible displacement boundary scheme is introduced naturally, the simulation shows that as temperature increases the critical stress intensity factor for the first dislocation emission will decrease and the total number of emitted dislocations increase for the same external load. The dislocation velocity and extensive distance among partial dislocations are not sensitive to temperature. After a dislocation emission, two different deformation slates are observed, the stable and unstable deformation states. In the stable deformation slate, the nucleated dislocation will emit from the crack tip and piles up at a distance far away from the crack tip, after that the new dislocation can not be nucleated unless the external loading increases. In the unstable deformation state, a number of dislocations can be emitted from the crack lip continuously under the same external load.

Dynamic properties and asymmetry of tension and compression of metal matrix composites under impact loading

The mechanical behaviors of 2124, Al-5Cu, Al-Li and 6061 alloys reinforced by silicon carbide particulates, together with 15%SiCw/6061 alloy, were studied under the quasi-static and impact loading conditions, using the split Hopkinson tension/compression bars and Instron universal testing machine. The effect of strain rate on the ultra tensile strength (UTS), the hardening modulus and the failure strain was investigated. At the same time, the SEM observations of dynamic fracture surfaces of various MMC materials showed some distinguished microstructures and patterns. Some new characteristics of asymmetry of mechanical behaviors of MMCs under tension and compression loading were also presented and explained in details, and they could be considered as marks to indicate, to some degree, the mechanism of controlling damage and failure of MMCs under impact loading. The development of new constitutive laws about MMCs under impact loading should benefit from these experimental results and theoretical analysis.

Effect of Particle Size on the Formation of Adiabatic Shear Band In Particle Reinforced Metal Matrix Composites

In this paper, the effect of particle size on the formation of adiabatic shear band in 2024 All matrix composites reinforced with 15% volume fraction of 3.5, 10 and 20 mum SiC particles was investigated by making use of split Hopkinson pressure bar (SHPB). The results have demonstrated that the onset of adiabatic shear banding in the composites strongly depends on the particle size and adiabatic shear banding is more readily observed in the composite reinforced with small particles than that in the composite with large particles. This size dependency phenomenon can be characterized by the strain gradient effect. Instability analysis reveals that high strain gradient is a strong driving force for the formation of adiabatic shear banding in particle reinforced metal matrix composites (MMCp).