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.

An experimental and numerical CFD study of turbulence in a tundish container

This paper describes work performed at IRSID/USINOR in France and the University of Greenwich, UK, to investigate flow structures and turbulence in a water-model container, simulating aspects typical of metal tundish operation. Extensive mean and fluctuating velocity measurements were performed at IRSID using LDA to determine the flow field and these form the basis for a numerical model validation. This apparently simple problem poses several difficulties for the CFD modelling. The flow is driven by the strong impinging jet at the inlet. Accurate description of the jet is most important and requires a localized fine grid, but also a turbulence model that predicts the correct spreading rates of jet and impinging wall boundary layers. The velocities in the bulk of the tundish tend to be (indeed need to be) much smaller than those of the jet, leading to damping of turbulence, or even laminar flow. The authors have developed several low-Reynolds number (low-Re) k–var epsilon model variants to compute this flow and compare against measurements. Best agreement is obtained when turbulence damping is introduced to account not only for walls, but also for low-Re regions in the bulk – the k–var epsilon model otherwise allows turbulence to accumulate in the container due to the restricted outlet. Several damping functions are tested and the results reported here. The k–ω model, which is more suited to transitional flow, also seems to perform well in this problem.

Characterisation of weldpool shapes in the laser welding of thick plates

We consider the problem of finding the heat distribution and the shape of the liquid fraction during laser welding of a thick steel plate using the finite volume CFD package PHYSICA. Since the shape of the keyhole is not known in advance, the following two-step approach to handling this problem has been employed. In the first stage, we determine the geometry of the keyhole for the steady-state case and form an appropriate mesh that includes both the workpiece and the keyhole. In the second stage, we impose the boundary conditions by assigning temperature to the walls of the keyhole and find the heat distribution and the shape of the liquid fraction for a given welding speed and material properties. We construct a fairly accurate approximation of the keyhole as a sequence of include sliced cones. A formula for finding the initial radius of the keyhole is derived by determining the radius of the vaporisation isotherm for the line heat source. We report on the results of a series of computational experiments for various heat input values and welding velocities.

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.

Computational model for prediction of particle degradation during dilute phase pneumatic conveying: the use of a laboratory scale degradation tester for the determination of degradation propensity

The overall objective of this work is to develop a computational model of particle degradation during dilute-phasepneumatic conveying. A key feature of such a model is the prediction of particle breakage due to particle–wall collisions in pipeline bends. This paper presents a method for calculating particle impact degradation propensity under a range of particle velocities and particle sizes. It is based on interpolation on impact data obtained in a new laboratory-scale degradation tester. The method is tested and validated against experimental results for degradation at 90± impact angle of a full-size distribution sample of granulated sugar. In a subsequent work, the calculation of degradation propensity is coupled with a ow model of the solids and gas phases in the pipeline.

Investigation into the performance of turbulence models for fluid flow and heat transfer phenomena in electronic applications

Computational Fluid Dynamics (CFD) is gradually becoming a powerful and almost essential tool for the design, development and optimization of engineering applications. However the mathematical modelling of the erratic turbulent motion remains the key issue when tackling such flow phenomena. The reliability of CFD analysis depends heavily on the turbulence model employed together with the wall functions implemented. In order to resolve the abrupt changes in the turbulent energy and other parameters situated at near wall regions a particularly fine mesh is necessary which inevitably increases the computer storage and run-time requirements. Turbulence modelling can be considered to be one of the three key elements in CFD. Precise mathematical theories have evolved for the other two key elements, grid generation and algorithm development. The principal objective of turbulence modelling is to enhance computational procedures of efficient accuracy to reproduce the main structures of three dimensional fluid flows. The flow within an electronic system can be characterized as being in a transitional state due to the low velocities and relatively small dimensions encountered. This paper presents simulated CFD results for an investigation into the predictive capability of turbulence models when considering both fluid flow and heat transfer phenomena. Also a new two-layer hybrid kε / kl turbulence model for electronic application areas will be presented which holds the advantages of being cheap in terms of the computational mesh required and is also economical with regards to run-time.

Computational modelling of bubbles, droplets and particles in metals reduction and refining

A multi-phase framework is typically required for the CFD modelling of metals reduction processes. Such processes typically involve the interaction of liquid metals, a gas (often air) top space, liquid droplets in the top space and injection of both solid particles and gaseous bubbles into the bath. The exchange of mass, momentum and energy between the phases is fundamental to these processes. Multi-phase algorithms are complex and can be unreliable in terms of either or both convergence behaviour or in the extent to which the physics is captured. In this contribution, we discuss these multi-phase flow issues and describe an example of each of the main “single phase” approaches to modelling this class of problems (i.e., Eulerian–Lagrangian and Eulerian–Eulerian). Their utility is illustrated in the context of two problems – one involving the injection of sparging gases into a steel continuous slab caster and the other based on the development of a novel process for aluminium electrolysis. In the steel caster, the coupling of the Lagrangian tracking of the gas phase with the continuum enables the simulation of the transient motion of the metal–flux interface. The model of the electrolysis process employs a novel method for the calculation of slip velocities of oxygen bubbles, resulting from the dissolution of alumina, which allows the efficiency of the process to be predicted.

Multiscale modelling of dendrite growth during vacuum arc remelting

Vacuum Arc Remelting (VAR) is the accepted method for producing homogeneous, fine microstructures that are free of inclusions required for rotating grade applications. However, as ingot sizes are increasing INCONEL 718 becomes increasingly susceptible to defects such as freckles, tree rings, and white spots increases for large diameter billets. Therefore, predictive models of these defects are required to allow optimization of process parameters. In this paper, a multiscale and multi-physics model is presented to predict the development of microstructures in the VAR ingot during solidification. At the microscale, a combined stochastic nucleation approach and finite difference solution of the solute diffusion is applied in the semi-solid zone of the VAR ingot. The micromodel is coupled with a solution of the macroscale heat transfer, fluid flow and electromagnetism in the VAR process through the temperature, pressure and fluid flow fields. The main objective of this study is to achieve a better understanding of the formation of the defects in VAR by quantifying the influence of VAR processing parameters on grain nucleation and dendrite growth. In particular, the effect of different ingot growth velocities on the microstructure formation was investigated. It was found that reducing the velocity produces significantly more coarse grains.

Levitated liquid droplets in AC and DC magnetic field

Electromagnetic levitation of liquid metal droplets can be used to measure the properties of highly reactive liquid materials. Two independent numerical models, the commercial COMSOL and the spectral-collocation based free surface code SPHINX, have been applied to solve the transient electromagnetic, fluid flow and thermodynamic equations, which describe the levitated liquid motion and heating processes. The SPHINX model incorporates free surface deformation to accurately model the oscillations that result from the interaction between the electromagnetic and gravity forces, temperature dependent surface tension, magnetically controlled turbulent momentum transport. The models are adapted to incorporate periodic laser heating at the top of the droplet, which is used to measure the thermal conductivity of the material. Novel effects in the levitated droplet of magnetically damped turbulence and nonlinear growth of velocities in high DC magnetic field are analysed.

Parametrical modeling and design optimization of blood plasma separation device with microchannel mechanism

This paper presents an analysis of biofluid behavior in a T-shaped microchannel device and a design optimization for improved biofluid performance in terms of particle liquid separation. The biofluid is modeled with single phase shear rate non-Newtonian flow with blood property. The separation of red blood cell from plasma is evident based on biofluid distribution in the microchannels against various relevant effects and findings, including Zweifach-Fung bifurcation law, Fahraeus effect, Fahraeus-Lindqvist effect and cell free phenomenon. The modeling with the initial device shows that this T-microchannel device can separate red blood cell from plasma but the separation efficiency among different bifurcations varies largely. In accordance with the imbalanced performance, a design optimization is conducted. This includes implementing a series of simulations to investigate the effect of the lengths of the main and branch channels to biofluid behavior and searching an improved design with optimal separation performance. It is found that changing relative lengths of branch channels is effective to both uniformity of flow rate ratio among bifurcations and reduction of difference of the flow velocities between the branch channels, whereas extending the length of the main channel from bifurcation region is only effective for uniformity of flow rate ratio.

Using EMGs and kinematics data to study the take-off technique of experts and novices for a pole vaulting short run-up educational exercise

This study attempts to characterise the electromyographic activity and kinematics exhibited during the performance of take-off for a pole vaulting short run-up educational exercise, for different expertise levels. Two groups (experts and novices) participated in this study. Both groups were asked to execute their take-off technique for that specific exercise. Among the kinematics variables studied, the knee, hip and ankle angles and the hip and knee angular velocities were significantly different. There were also significant differences in the EMG variables, especially in terms of (i) biceps femoris and gastrocnemius lateralis activity at touchdown and (ii) vastus lateralis and gastrocnemius lateralis activity during take-off. During touchdown, the experts tended to increase the stiffness of the take-off leg to decrease braking. Novices exhibited less stiffness in the take-off leg due to their tendency to maintain a tighter knee angle. Novices also transferred less energy forward during take-off due to lack of contraction in the vastus lateralis, which is known to contribute to forward energy transfers. This study highlights the differences in both groups in terms of muscular and angular control according to the studied variables. Such studies of pole vaulting could be useful to help novices to learn expert's technique.

Sediment transfer and accumulation in two contrasting salt marsh/mudflat systems: the Seine estuary (France) and the Medway estuary (UK)

Understanding the dynamics of fine sediment transport across the upper intertidal zone is critical in managing the erosion and accretion of intertidal areas, and in managed realignment/estuarine habitat recreation strategies. This paper examines the transfer of sediments between salt marsh and mudflat environments in two contrasting macrotidal estuaries: the Seine (France) and the Medway (UK), using data collected during two joint field seasons undertaken by the Anglo-French RIMEW project (Rives-Manche Estuary Watch). High-resolution ADCP, Altimeter, OBS and ASM measurements from mudflat and marsh surface environments have been combined with sediment trap data to examine short-term sediment transport processes under spring tide and storm flow conditions. In addition, the longer-term accumulation of sediment in each salt marsh system has been examined via radiometric dating of sediment cores. In the Seine, rapid sediment accumulation and expansion of salt marsh areas, and subsequent loss of open intertidal mudflats, is a major problem, and the data collected here indicate a distinct net landward flux of sediments into the marsh interior. Suspended sediment fluxes are much higher than in the Medway estuary (averaging 0.09 g/m(3)/s), and vertical accumulation rates at the salt marsh/mudflat boundary exceed 3 cm/y. Suspended sediment data collected during storm surge conditions indicate that significant in-wash of fine sediments into the marsh interior can occur during (and following) these high-magnitude events. In contrast to the Seine, the Medway is undergoing erosion and general loss of salt marsh areas. Suspended sediment fluxes are of the order of 0.03 g/m(3)/s, and the marsh system here has much lower rates of vertical accretion (sediment accumulation rates are ca. 4 mm/y). Current velocity data for the Medway site indicate higher velocities on the ebb tide than occur on the flood tide, which may be sufficient to remobilise sediments deposited on the previous tide and so force net removal of material from the marsh.

Comparisons between “sand blast” and “centripetal effect accelerator” type erosion testers

There are two major types of erosion testing devices that are used throughout the world for quantifying particle impact erosion against a solid surface. The first of these uses pressurised air to accelerate abrasive particles through a nozzle so that they impinge upon a target specimen. The second adopts a rotating disc to accelerate abrasive particles using the centripetal effect so that they impinge upon a series of targets arranged around the periphery of the disc. This paper reports the findings of a collaborative project that was designed to compare the performance and results obtained from a rig of each of the two types mentioned above. The sand blast type rig was provided by The Department of Powder Science Technology (POSTEC) at The Telemark Technological Research and Development Centre (TEL-TEK), Porsgrunn, Norway while the centripetal effect accelerator was provided by The Wolfson Centre for Bulk Solids Handling Technology, University of Greenwich, London, UK. The test programme included tests against a wide range of materials that are commonly used in pneumatic handling facilities. (Pneumatic handling is a means of conveying and transporting powders and granular solid materials in bulk in industrial process plant, through pipelines using a gas as the carrier medium.) Olivine sand was used as the abrasive and it was projected against the test specimens at velocities and concentrations commensurate with those seen in pneumatic conveyors. In all instances the materials used in the test programme were taken from the same batch so that scatter of experimental results due to specimen variation was minimised. The paper contains a series of recommendations for erosion testing equipment. A discussion based on the results and their applicability to the prediction of wear in pneumatic conveyors concludes the paper.

A comparison of the gas-blast and centrifugal-accelerator erosion testers: The influence of particle dynamics

The gas-blast and centrifugal-accelerator testers are the two most commonly used erosion testers. An experimental and analytical study was made of the effect of particle characteristics (size, shape and concentration) on particle dynamics in each of these testers. Analysis showed that in the gas-blast tester both particle velocity and the dispersion angle of the particle jet were relatively sensitive to the particle characteristics. Particle characteristics, within the ranges studied, had little influence in the centrifugal accelerator tester. Consequently, during an erosion test, the range of particle velocities and dispersion angles in the gas-blast tester ismuch wider than in the centrifugal-accelerator tester. It was concluded that the centrifugal-accelerator tester gave closer control of the important erosion test parameters and therefore more consistent erosion test measurements. However, one drawback of the centrifugal-accelerator tester is the need to account for erosion effects associated with the impact of rotating particles, an inherent feature of this tester.

Evaluation of particle degradation due to high-speed impacts in a pneumatic handling system

Particle degradation can be a significant issue in particulate solids handling and processing, particularly in pneumatic conveying systems, in which high-speed impact is usually the main contributory factor leading to changes in particle size distribution (comparing the material to its virgin state). However, other factors may strongly influence particles breakage as well, such as particle concentrations, bend geometry,and hardness of pipe material. Because of such complex influences, it is often very difficult to predict particle degradation accurately and rapidly for industrial processes. In this article, a general method for evaluating particle degradation due to high-speed impacts is described, in which the breakage properties of particles are quantified using what are known as "breakage matrices". Rather than a pilot-size test facility, a bench-scale degradation tester has been used. Some advantages of using the bench-scale tester are briefly explored. Experimental determination of adipic acid has been carried out for a range of impact velocities in four particle size categories. Subsequently, particle breakage matrices of adipic acid have been established for these impact velocities. The experimental results show that the "breakage matrices" of particles is an effective and easy method for evaluation of particle degradation due to high-speed impacts. The possibility of the "breakage matrices" approach being applied to a pneumatic conveying system is also explored by a simulation example.