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.

Numerical modelling and validation of Marangoni and surface tension phenomena using the finite volume method

Surface tension induced flow is implemented into a numerical modelling framework and validated for a number of test cases. Finite volume unstructured mesh techniques are used to discretize the mass, momentum and energy conservation equations in three dimensions. An explicit approach is used to include the effect of surface tension forces on the flow profile and final shape of a liquid domain. Validation of this approach is made against both analytical and experimental data. Finally, the method is used to model the wetting balance test for solder alloy material, where model predictions are used to gain a greater insight into this process. Copyright © 2000 John Wiley & Sons, Ltd.

Modelling induction melting energy savings

Electromagnetic processing of liquid metals involves dynamic change of the fluid volume interfacing with a melting solid material, gas or vacuum, and possibly a different liquid. Electromagnetic field and the associated force field are strongly coupled to the free surface dynamics and the heat-mass transfer. We present practical modelling examples of the flow and heat transfer using an accurate pseudo-spectral code and the k-omega turbulence model suitable for complex and transitional flows with free surfaces. The 'cold crucible' melting is modelled dynamically including the melting front gradual propagation and the magnetically confined free surrounding interface. Intermittent contact with the water-cooled segmented wall and the radiation heat losses are parts of the complex problem.

Utilising computational fluid dynamics (CFD) for the modelling of granular material in large-scale engineering processes

In this paper, the framework is described for the modelling of granular material by employing Computational Fluid Dynamics (CFD). This is achieved through the use and implementation in the continuum theory of constitutive relations, which are derived in a granular dynamics framework and parametrise particle interactions that occur at the micro-scale level. The simulation of a process often met in bulk solids handling industrial plants involving granular matter, (i.e. filling of a flat-bottomed bin with a binary material mixture through pneumatic conveying-emptying of the bin in core flow mode-pneumatic conveying of the material coming out of a the bin) is presented. The results of the presented simulation demonstrate the capability of the numerical model to represent successfully key granular processes (i.e. segregation/degradation), the prediction of which is of great importance in the process engineering industry.

Modelling the fluid dynamics and coupled phenomena in arc weld pools

A 3D model of melt pool created by a moving arc type heat sources has been developed. The model solves the equations of turbulent fluid flow, heat transfer and electromagnetic field to demonstrate the flow behaviour phase-change in the pool. The coupled effects of buoyancy, capillary (Marangoni) and electromagnetic (Lorentz) forces are included within an unstructured finite volume mesh environment. The movement of the welding arc along the workpiece is accomplished via a moving co-ordinator system. Additionally a method enabling movement of the weld pool surface by fluid convection is presented whereby the mesh in the liquid region is allowed to move through a free surface. The surface grid lines move to restore equilibrium at the end of each computational time step and interior grid points then adjust following the solution of a Laplace equation.

Predictions of segregation of granular material with the aid of PHYSICA, a 3-D unstructured finite-volume modelling framework

In this paper a continuum model for the prediction of segregation in granular material is presented. The numerical framework, a 3-D, unstructured grid, finite-volume code is described, and the micro-physical parametrizations, which are used to describe the processes and interactions at the microscopic level that lead to segregation, are analysed. Numerical simulations and comparisons with experimental data are then presented and conclusions are drawn on the capability of the model to accurately simulate the behaviour of granular matter during flow.

Computational modelling of metal extrusion and forging processes

The computational modelling of extrusion and forging processes is now well established. There are two main approaches: Lagrangian and Eulerian. The first has considerable complexities associated with remeshing, especially when the code is parallelised. The second approach means that the mould has to be assumed to be entirely rigid and this may not be the case. In this paper, a novel approach is described which utilises finite volume methods on unstructured meshes. This approach involves the solution of free surface non-Newtonian fluid flow equations in an Eulerian context to track the behaviour of the workpiece and its extrusion/forging, and the solution of the solid mechanics equations in the Lagrangian context to predict the deformation/stress behaviour of the die. Test cases for modelling extrusion and forging problems using this approach will be presented.

Modelling air quality in street canyons: a review

High pollution levels have been often observed in urban street canyons due to the increased traffic emissions and reduced natural ventilation. Microscale dispersion models with different levels of complexity may be used to assess urban air qualityand support decision-making for pollution control strategies and traffic planning. Mathematical models calculate pollutant concentrations by solving either analytically a simplified set of parametric equations or numerically a set of differential equations that describe in detail wind flow and pollutant dispersion. Street canyon models, which might also include simplified photochemistry and particle deposition–resuspension algorithms, are often nested within larger-scale urban dispersion codes. Reduced-scale physical models in wind tunnels may also be used for investigating atmospheric processes within urban canyons and validating mathematical models. A range of monitoring techniques is used to measure pollutant concentrations in urban streets. Point measurement methods (continuous monitoring, passive and active pre-concentration sampling, grab sampling) are available for gaseous pollutants. A number of sampling techniques (mainlybased on filtration and impaction) can be used to obtain mass concentration, size distribution and chemical composition of particles. A combination of different sampling/monitoring techniques is often adopted in experimental studies. Relativelysimple mathematical models have usually been used in association with field measurements to obtain and interpret time series of pollutant concentrations at a limited number of receptor locations in street canyons. On the other hand, advanced numerical codes have often been applied in combination with wind tunnel and/or field data to simulate small-scale dispersion within the urban canopy.

The development and validation of computational MHD techniques for the modelling of metal production processes

Magnetic fields are used in a number of processes related to the extraction of metals, production of alloys and the shaping of metal components. Computational techniques have an increasingly important role to play in the simulation of such processes, since it is often difficult or very costly to conduct experiments in the high temperature conditions encountered and the complex interaction of fluid flow, heat transfer and magnetic fields means simple analytic models are often far removed from reality. In this paper an overview of the computational activity at the University of Greenwich is given in this area, covering the past ten years. The overview is given from the point of view of the modeller and within the space limitations imposed by the format it covers the numerical methods used, attempts at validation against experiments or analytic procedures; it highlights successes, but also some failures. A broad range of models is covered in the review (and accompanying lecture), used to simulate (a) A-C field applications: induction melting, magnetic confinement and levitation, casting and (b) D-C field applications such as: arc welding and aluminium electroloysis. Most of these processes involve phase change of the metal (melting or solidification), the presence of a dynamic free surface and turbulent flow. These issues affect accuracy and need to be address by the modeller.

The use of evacuation modelling techniques in the design of very large transport aircraft and blended wing body aircraft

Very Large Transport Aircraft (VLTA) pose considerable challenges to designers, operators and certification authorities. Questions concerning seating arrangement, nature and design of recreational space, the number, design and location of internal staircases, the number of cabin crew required and the nature of the cabin crew emergency procedures are just some of the issues that need to be addressed. Other more radical concepts such as blended wing body (BWB) design, involving one or two decks with possibly four or more aisles offer even greater challenges. Can the largest exits currently available cope with passenger flow arising from four or five aisles? Do we need to consider new concepts in exit design? Should the main aisles be made wider to accommodate more passengers? In this paper we demonstrate how computer based evacuation models can be used to investigate these issues through examination of staircase evacuation procedures for VLTA and aisle/exit configuration for BWB cabin layouts.

Computational modelling of particle degradation in dilute phase pneumatic conveyors

The aim of this paper is to develop a mathematical model with the ability to predict particle degradation during dilute phase pneumatic conveying. A numerical procedure, based on a matrix representation of degradation processes, is presented to determine the particle impact degradation propensity from a small number of particle single impact tests carried out in a new designed laboratory scale degradation tester. A complete model of particle degradation during dilute phase pneumatic conveying is then described, where the calculation of degradation propensity is coupled with a flow model of the solids and gas phases in the pipeline. Numerical results are presented for degradation of granulated sugar in an industrial scale pneumatic conveyor.

Modelling electromagnetically levitated liquid droplet oscillations

This work comprises accurate computational analysis of levitated liquid droplet oscillations in AC and DC magnetic fields. The AC magnetic field interacting with the induced electric current within the liquid metal droplet generates intense fluid flow and the coupled free surface oscillations. The pseudo-spectral technique is used to solve the turbulent fluid flow equations for the continuously dynamically transformed axisymmetric fluid volume. The volume electromagnetic force distribution is updated with the shape and position change. We start with the ideal fluid test case for undamped Rayleigh frequency oscillations in the absence of gravity, and then add the viscous and the DC magnetic field damping. The oscillation frequency spectra are further analysed for droplets levitated against gravity in AC and DC magnetic fields at various combinations. In the extreme case electrically poorly conducting, diamagnetic droplet (water) levitation dynamics are simulated. Applications are aimed at pure electromagnetic material processing techniques and the material properties measurements in uncontaminated conditions.

AC & DC magnetic levitation and semi-levitation modelling

This work presents computation analysis of levitated liquid thermal and flow fields with free surface oscillations in AC and DC magnetic fields. The volume electromagnetic force distribution is continuously updated with the shape and position change. The oscillation frequency spectra are analysed for droplets levitation against gravity in AC and DC magnetic fields at various combinations. For larger volume liquid metal confinement and melting the semi-levitation induction skull melting process is simulated with the same numerical model. Applications are aimed at pure electromagnetic material processing techniques and the material properties measurements in uncontaminated conditions.

AC and DC magnetic levitation: melting, fluid flow and oscillations

The presented numerical modelling for the magnetic levitation involves coupling of the electromagnetic field, liquid shape change, fluid velocities and the temperature field at every time step during the simulation in time evolution. Combination of the AC and DC magnetic fields can be used to achieve high temperature, stable levitation conditions. The oscillation frequency spectra are analysed for droplets levitated in AC and DC magnetic fields at various combinations. An electrically poorly conducting, diamagnetic droplet (e.g. water) can be stably levitated using the dia- and para-magnetic properties of the sample material in a high intensity, gradient DC field.

Turbulence modelling and its effects on electronic systems

This paper presents simulated computational fluid dynamics (CFD) results for comparison against experimental data. The performance of four turbulence models has been assessed for electronic application areas considering both fluid flow and heat transfer phenomenon. CFD is vast becoming a powerful and almost essential tool for design, development and optimization in engineering problems. However turbulence models remain to be the key problem issue when tackling such flow phenomena. The reliability of CFD analysis depends heavily on the performance of the turbulence model employed together with the wall functions implemented. To be able to resolve the abrupt changes in the turbulent energy and other parameters near the wall a particularly fine mesh is necessary which unfortunately increases the computer storage capacity requirements. The objective of turbulence modelling is to enhance computational procdures of sufficient acccuracy and generality for engineers to anticipate the Reynolds stresses and the scalar transport terms.