NH3 adsorption on PtM (Fe, Co, Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strain

Adsorption of a molecule or group with an atom which is less electronegative than oxygen (0) and directly interacting with the surface is very relevant to development of PtM (M = 3d-transition metal) catalysts with high activity. Here, we present theoretical analysis of the adsorption of NH3 molecule (N being less electronegative than 0) on (111) surfaces of PtM (Fe, Co, Ni) alloys using the first principles density functional approach. We find that, while NH3-Pt interaction is stronger than that of NH3 with the elemental M-surfaces, it is weaker than the strength of interaction of NH3 with M-site on the surface of PtM alloy. (C) 2016 Published by Elsevier B.V.

Electron-hole asymmetry in the electron-phonon coupling in top-gated phosphorene transistor

Using in situ Raman scattering from phosphorene channel in an electrochemically top-gated field effect transistor, we show that phonons with A(g) symmetry depend much more strongly on concentration of electrons than that of holes, wheras phonons with B-g symmetry are insensitive to doping. With first-principles theoretical analysis, we show that the observed electon-hole asymmetry arises from the radically different constitution of its conduction and valence bands involving pi and sigma bonding states respectively, whose symmetry permits coupling with only the phonons that preserve the lattice symmetry. Thus, Raman spectroscopy is a non-invasive tool for measuring electron concentration in phosphorene-based nanoelectronic devices.

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.

Component Assembling Model and Its Application to Quasi-Brittle Damage

Potential energy can be approximated by ‘‘pair-functional’’ potentials which is composed of pair potentials and embedding energy. Pair potentials are grouped according to discrete directions of atomic bonds such that each group is represented by an orientational component. Meanwhile, another kind of component, the volumetric one is derived from embedding energy. Damage and fracture are the changing and breaking of atomic bonds at the most fundamental level and have been reflected by the changing of these components’ properties. Therefore, material is treated as a component assembly, and its constitutive equations are formed by means of assembling these two kinds of components’ response functions. This material model is referred to as the component assembling model. Theoretical analysis and numerical computing indicate that the proposed model has the capacity of reproducing some results satisfactorily, with the advantages of physical explicitness and intrinsic induced anisotropy, etc.

Micro- and macroscopic characterizations of the viscoelastic fracture of resin-based fibre composites

Micro- and macroscopic characterizations of the viscoelastic fracture of a unidirectional carbon-fibre-reinforced epoxy composite are presented. First, the micro-cracking behavior of the material is studied by the use of scanning electron microscopy; the in situ creep cracking process is observed and the crack propagation is measured. In order to obtain insight into the mechanisms of the observed creep cracking, macroscopic investigations were also carried out. Finite-element method simulations were carried out to calculate the stress distribution and the variation of stresses with time. A theoretical analysis of the orthotropy of viscoelastic fracture behavior of the material is also conducted.

Formation Mechanism of Cracks in Saturated Sand

The formation mechanism of “water film” (or crack) in saturated sand is analyzed theoretically and numerically. The theoretical analysis shows that there will be no stable “water film” in the saturated sand if the strength of the skeleton is zero and no positions are choked. It is shown by numerical simulation that stable water films initiate and grow if the choking state keeps unchanged once the fluid velocities decrease to zero in the liquefied sand column. The developments of “water film” based on the model presented in this paper are compared with experimental results.

Mechanics of a grip system of three-key-board hydraulic tongs developed for offshore oil pipe lines

This paper carries out the analysis of mechanics of a grip system of three-key-board hydraulic tongs developed for offshore oil pipe lines which has been successfully used in oil fields in China. The main improvement of this system is that a lever frame structure is used in the structural design, which reduces greatly the stresses of the major components of the oil pipe tongs. Theoretical analysis and numerical calculation based on thirteen basic equations developed Show that the teeth board of the tongs is not easy to slip as frequently happens to other systems and is of higher reliability.

The Stability of a Vertical Single-Walled Carbon Nanotube Under Its Own Weight

It has been reported recently that single carbon nanotubes were attached to AFM tips to act as nanotweezers. In order to investigate its stability, a vertical single-walled carbon nanotube (SWCNT) under its own weight is studied in this paper. The lower end of the carbon nanotube is clamped. Firstly the governing dimensionless numbers are derived by dimensional analysis. Then the theoretical analysis based on an elastic column model is carried out. Two ratios, I.e., the ratio of half wall thickness to radius (t=R) and the ratio of gravity to elastic resilience ($\rho$gR=E), and their influences on the ratio of critical length to radius are discussed. It is found that the relationship between the critical ratio of altitude to radius and ratio of half thickness to radius is approximately linear. As the dimensionless number $\rho$gR=E increases, the compressive force per unit length (weight) becomes larger, thus critical ratio of altitude to radius must become smaller to maintain stability. At last the critical length of SWCNT is calculated. The results of this paper will be helpful for the stability design of nanotweezers-like nanostructures.

两类经典滑坡发生时间预报模型的理论分析

老化和应变速率对土体强度和变形性质的影响研究,以及野外事例观察,已经证实大多数滑坡的形成机制可以由深部蠕变理论解释.土体蠕动速率在滑坡爆发之前将随着造成滑坡因素的增加而增加.根据这一理论,人们可以建立早期滑动的唯象蠕变方程来预测滑坡.早期的这类代表模型是Saito模型和Voight模型.本文重新进行的理论分析表明:这些模型具有丰富的理论内涵和深入的理论基础,具备滑坡预报模型要求的所有条件,包含的参数物理意义明确,因而具有新的生命力.

La revista “Ressorgiment” en la historia catalana : un proyecto editorial para la difusión del catalanismo político. Buenos Aires: 1916-1936

Resumen: El presente trabajo analiza la revista “Ressorgiment”, periódico ofi cial de los “catalanes de América”, el sector separatista de la colectividad catalana asentada en Buenos Aires desde comienzos del siglo XX. Efectúa un análisis teórico de la diagramación formal y de la línea editorial de la publicación y constituye un repaso del ideario del catalanismo separatista radical de ultramar, desde el punto de vista de su proyecto editorial distintivo.

Asymptotic behaviour of approximate Bayesian estimators

Although approximate Bayesian computation (ABC) has become a popular technique for performing parameter estimation when the likelihood functions are analytically intractable there has not as yet been a complete investigation of the theoretical properties of the resulting estimators. In this paper we give a theoretical analysis of the asymptotic properties of ABC based parameter estimators for hidden Markov models and show that ABC based estimators satisfy asymptotically biased versions of the standard results in the statistical literature.

Parameter Estimation for Hidden Markov Models with Intractable Likelihoods

Approximate Bayesian computation (ABC) is a popular technique for analysing data for complex models where the likelihood function is intractable. It involves using simulation from the model to approximate the likelihood, with this approximate likelihood then being used to construct an approximate posterior. In this paper, we consider methods that estimate the parameters by maximizing the approximate likelihood used in ABC. We give a theoretical analysis of the asymptotic properties of the resulting estimator. In particular, we derive results analogous to those of consistency and asymptotic normality for standard maximum likelihood estimation. We also discuss how sequential Monte Carlo methods provide a natural method for implementing our likelihood-based ABC procedures.

On-Board Experimental Study Of Bubble Thermocapillary Migration In A Recoverable Satellite

An on-board space experiment of bubble thermocapillary migration was performed in the Chinese 22nd recoverable satellite in 2005. Silicone oil of nominal viscosity 5cSt was used as the continuous phase in the experiment. Air bubbles were injected into the liquid in the same direction as the constant temperature gradient in the liquid. The velocities of bubbles were obtained by recording the paths of the bubbles. The results indicate that the scaled velocity of bubbles decreases with an increase of the Marangoni number extended to 9288, which agrees with the results of previous space experiments and numerical simulation. In addition, the interaction between two bubbles was also observed in the space experiment. The trajectories and the velocities of the bubbles were obtained. The two-bubble experiment results are also consistent with the theoretical analysis.

Measurement Of Fracture Toughness And Interfacial Shear Strength Of Hard And Brittle Cr Coating On Ductile Steel Substrate

The fracture toughness and interfacial adhesion properties of a coating on its substrate are considered to be crucial intrinsic parameters determining performance and reliability of coating-substrate system. In this work, the fracture toughness and interfacial shear strength of a hard and brittle Cr coating on a normal medium carbon steel substrate were investigated by means of a tensile test. The normal medium carbon steel substrate electroplated with a hard and brittle Cr coating was quasi-statically stretched to induce an array of parallel cracks in the coating. An optical microscope was used to observe the cracking of the coating and the interfacial decohesion between the coating and the substrate during the loading. It was found that the cracking of the coating initiated at critical strain, and then the number of the cracks of the coating per unit axial distance increased with the increase in the tensile strain. At another critical strain, the number of the cracks of the coating became saturated, i.e. the number of cracks per unit axial distance became a constant after this critical strain. Based on the experiment result, the fracture toughness of the brittle coating can be determined using a mechanical model. Interestingly, even when the whole specimen fractured completely under an extreme strain of the substrate, the interfacial decohesion or buckling of the coating on its substrate was completely absent. The test result is different from that appeared in the literature though the identical test method and the brittle coating/ductile metal substrate system are taken. It was found that this difference can be attributed to an important mechanism that the Cr coating on the steel substrate has a good adhesion, and the ultimate interfacial shear strength between the Cr coating and the steel substrate has exceeded the maximum shear flow strength level of the steel substrate. This result also indicates that the maximum shear flow strength level of the ductile steel substrate can be only taken as a lower bound estimate on the ultimate shear strength of the interface. This estimation of the ultimate interfacial shear strength is consistent with the theoretical analysis and prediction presented in the literature.

Basic Mechanical Behaviors And Mechanics Of Shear Banding In Bmgs

In this paper, some basic mechanical behaviors of bulk metallic glasses (BMGs) were discussed. It can be found from the discussions that the mechanical behaviors of BMGs are mainly due to the formation and operation of shear bands in BMGs. Furthermore, the relevant mechanics of shear banding were investigated in the paper. The theoretical analysis of deformation coupling thermal softening and free volume creation softening demonstrates that the free volume creation and thermal softening can jointly promote the formation of shear bands in BMGs, and the observed post mortem. shear band width looks more like that governed by free volume creation. (C) 2007 Elsevier Ltd. All rights reserved.