Nanoscopic modelling of the adhesion, indentation and fracture characteristics of metallic systems via molecular dynamics simulations

Large-scale molecular dynamics simulations have been performed on canonical ensembles to model the adhesion and indentation characteristics of 3-D metallic nano-scale junctions in tip-substrate geometries, and the crack propagation in 2-D metallic lattices. It is shown that irreversible flows in nano-volumes of materials control the behaviour of the 3-D nano-contacts, and that local diffusional flow constitutes the atomistic mechanism underlying these plastic flows. These simulations show that the force of adhesion in metallic nano-contacts is reduced when adsorbate monolayers are present at the metal—metal junctions. Our results are in agreement with the conclusions of very accurate point-contact experiments carried out in this field. Our fracture simulations reveal that at low temperatures cleavage fractures can occur in both an elemental metal and an alloy. At elevated temperatures, the nucleation of dislocations is shown to cause a brittle-to-ductile transition. Limiting crack propagation velocities are computed for different strain rates and a dynamic instability is shown to control the crack movement beyond this limiting velocity, in line with the recent experimental results.

Characterization of carbonated tricalcium silicate and its sorption capacity for heavy metals: A micron-scale composite adsorbent of active silicate gel and calcite

Adsorption-based processes are widely used in the treatment of dilute metal-bearing wastewaters. The development of versatile, low-cost adsorbents is the subject of continuing interest. This paper examines the preparation, characterization and performance of a micro-scale composite adsorbent composed of silica gel (15.9 w/w%), calcium silicate hydrate gel (8.2 w/w%) and calcite (75.9 w/w%), produced by the accelerated carbonation of tricalcium silicate (C(3)S, Ca(3)SiO(5)). The Ca/Si ratio of calcium silicate hydrate gel (C-S-H) was determined at 0.12 (DTA/TG), 0.17 ((29)Si solid-state MAS/NMR) and 0.18 (SEM/EDS). The metals-retention capacity for selected Cu(II), Pb(II), Zn(II) and Cr(III) was determined by batch and column sorption experiments utilizing nitrate solutions. The effects of metal ion concentration, pH and contact time on binding ability was investigated by kinetic and equilibrium adsorption isotherm studies. The adsorption capacity for Pb(II), Cr(III), Zn(II) and Cu(II) was found to be 94.4 mg/g, 83.0 mg/g, 52.1 mg/g and 31.4 mg/g, respectively. It is concluded that the composite adsorbent has considerable potential for the treatment of industrial wastewater containing heavy metals.

Multiscale numerical modelling of crack propagation in two-dimensional metal plate

A novel multiscale model of brittle crack propagation in an Ag plate with macroscopic dimensions has been developed. The model represents crack propagation as stochastic drift-diffusion motion of the crack tip atom through the material, and couples the dynamics across three different length scales. It integrates the nanomechanics of bond rupture at the crack tip with the displacement and stress field equations of continuum based fracture theories. The finite element method is employed to obtain the continuum based displacement and stress fields over the macroscopic plate, and these are then used to drive the crack tip forward at the atomic level using the molecular dynamics simulation method based on many-body interatomic potentials. The linkage from the nanoscopic scale back to the macroscopic scale is established via the Ito stochastic calculus, the stochastic differential equation of which advances the tip to a new position on the macroscopic scale using the crack velocity and diffusion constant obtained on the nanoscale. Well known crack characteristics, such as the roughening transitions of the crack surfaces, crack velocity oscillations, as well as the macroscopic crack trajectories, are obtained.

Three-dimensional free surface modelling in an unstructured mesh environment for metal processing applications

In the casting of metals, tundish flow, welding, converters, and other metal processing applications, the behaviour of the fluid surface is important. In aluminium alloys, for example, oxides formed on the surface may be drawn into the body of the melt where they act as faults in the solidified product affecting cast quality. For this reason, accurate description of wave behaviour, air entrapment, and other effects need to be modelled, in the presence of heat transfer and possibly phase change. The authors have developed a single-phase algorithm for modelling this problem. The Scalar Equation Algorithm (SEA) (see Refs. 1 and 2), enables the transport of the property discontinuity representing the free surface through a fixed grid. An extension of this method to unstructured mesh codes is presented here, together with validation. The new method employs a TVD flux limiter in conjunction with a ray-tracing algorithm, to ensure a sharp bound interface. Applications of the method are in the filling and emptying of mould cavities, with heat transfer and phase change.

Collector-metal behaviour in the recovery of platinum-group metals from catalytic converters

A commercial pyrometallurgical process for the extraction of platinum-group metals (PGM) from a feedstock slag was analysed with the use of a model based on computational fluid dynamics. The results of the modelling indicate that recovery depends on the behaviour of the collector phase. A possible method is proposed for estimation of the rate at which PGM particles in slag are absorbed into an iron collector droplet that falls through it. Nanoscale modelling techniques (for particle migration or capture) are combined with a diffusion-controlled mass-transfer model to determine the iron collector droplet size needed for >95% PGM recovery in a typical process bath (70 mm deep) in a realistic time-scale (<1 h). The results show that an iron droplet having a diameter in the range 0.1–0.3 mm gives good recovery (>90%) within a reasonable time. This finding is compatible with published experimental data. Pyrometallurgical processes similar to that investigated should be applicable to other types of waste that contain low levels of potentially valuable metals.

The application of free-surface techniques to metal forming processes

In this paper the use of free-surface techniques, within the framework of a finite volume methodology, are investigated for the simulation of metal forming processes. In such processes, for example extrusion and forging, a workpiece is subjected to large scale deformation to create the product's shape. The use of Eulerian free-surface techniques to predict this final shape offers the advantage, over the traditionally used Lagrangian finite element method, of not requiring remmeshing. Two free-surface techniques to predict this final shape offers the advantage, over the traditionally used Lagrangian finite element method, of not requiring remesingh. Two free-surface techniques are compared by modelling a typical example of this type of process - non-Newtonian extrusion of an aluminium workpiece through a conical die.

Modelling metal powder production by the gas atomisation process

Metal powder in the range of 10-100 microns is widely employed in the production of Raney nickel type catalysts for hydrogenation reactions and hydrogen fuel cell manufacture. In this presentation we examine the modelling of powder production in a gas atomisation vessel using CFD techniques. In a fully coupled Lagrangian-Eulerian two phase scheme, liquid meal particles are tracked through the vessel following atomisation of a liquid nickel-aluminium stream. There is full momentum, heat and turbulence transport between particles and surrounding argon gas and the model predicts the position of solidification depending on particle size and undercooled condition. Maps of collision probability of particles at different stages of solidification are computed, to predict the creation of satellite defects, or to initiate solidification of undercooled droplets. The model is used to support experimental work conducted under the ESA/EU project IMPRESS.

Metal oxide photoanodes for solar hydrogen production

The development of sustainable hydrogen production is a key target in the further facilitation of a hydrogen economy. Solar hydrogen generation through the photolytic splitting of water sensitised by semiconductor materials is attractive as it is both renewable and does not lead to problematic by-products, unlike current hydrogen sources such as natural gas. Consequently, the development of these semiconductor materials has undergone considerable research since their discovery over 30 years ago and it would seem prescient to review the more practical results of this research. Among the critical factors influencing the choice of semiconductor material for photoelectrolysis of water are the band-gap energies, flat band potentials and stability towards photocorrosion; the latter of these points directs us to focus on metal oxides. Careful design of thin films of photocatalyst material can eliminate potential routes of losses in performance, i.e., recombination at grain boundaries. Methods to overcome these problems are discussed such as coupling a photoanode for photolysis of water to a photovoltaic cell in a 'tandem cell' device.

Three-dimensional free surface modelling in an unstructured mesh environment for metal processing applications

In the casting of metals, tundish flow, welding, converters, and other metal processing applications, the behaviour of the fluid surface is important. In aluminium alloys, for example, oxides formed on the surface may be drawn into the body of the melt where they act as faults in the solidified product affecting cast quality. For this reason, accurate description of wave behaviour, air entrapment, and other effects need to be modelled, in the presence of heat transfer and possibly phase change. The authors have developed a single-phase algorithm for modelling this problem. The Scalar Equation Algorithm (SEA) (see Refs. 1 and 2), enables the transport of the property discontinuity representing the free surface through a fixed grid. An extension of this method to unstructured mesh codes is presented here, together with validation. The new method employs a TVD flux limiter in conjunction with a ray-tracing algorithm, to ensure a sharp bound interface. Applications of the method are in the filling and emptying of mould cavities, with heat transfer and phase change.