Computational modelling of multi-physics processes on high performance parallel computer systems

The demands of the process of engineering design, particularly for structural integrity, have exploited computational modelling techniques and software tools for decades. Frequently, the shape of structural components or assemblies is determined to optimise the flow distribution or heat transfer characteristics, and to ensure that the structural performance in service is adequate. From the perspective of computational modelling these activities are typically separated into: • fluid flow and the associated heat transfer analysis (possibly with chemical reactions), based upon Computational Fluid Dynamics (CFD) technology • structural analysis again possibly with heat transfer, based upon finite element analysis (FEA) techniques.

Material properties, geometry and their effect on the fatigue life of two flip-chip models

This paper describes how modeling technology has been used in providing fatigue life time data of two flip-chip models. Full-scale three-dimensional modeling of flip-chips under cyclic thermal loading has been combined with solder joint stand-off height prediction to analyze the stress and strain conditions in the two models. The Coffin-Manson empirical relationship is employed to predict the fatigue life times of the solder interconnects. In order to help designers in selecting the underfill material and the printed circuit board, the Young's modulus and the coefficient of thermal expansion of the underfill, as well as the thickness of the printed circuit boards are treated as variable parameters. Fatigue life times are therefore calculated over a range of these material and geometry parameters. In this paper we will also describe how the use of micro-via technology may affect fatigue life

Surface physics at the nano-scale via scanning probe microscopy and molecular dynamics simulations

Probe-based scanning microscopes, such as the STM and the AFM, are used to obtain the topographical and electronic structure maps of material surfaces, and to modify their morphologies on nanoscopic scales. They have generated new areas of research in condensed matter physics and materials science. We will review some examples from the fields of experimental nano-mechanics, nano-electronics and nano-magnetism. These now form the basis of the emerging field of Nano-technology. A parallel development has been brought about in the field of Computational Nano-science, using quantum-mechanical techniques and computer-based numerical modelling, such as the Molecular Dynamics (MD) simulation method. We will report on the simulation of nucleation and growth of nano-phase films on supporting substrates. Furthermore, a theoretical modelling of the formation of STM images of metallic clusters on metallic substrates will also be discussed within the non-equilibrium Keldysh Green function method to study the effects of coherent tunnelling through different atomic orbitals in a tip-sample geometry.

A non-Newtonian computational fluid dynamics study of the stencil printing process

This paper describes the application of computational fluid dynamics (CFD) to simulate the macroscopic bulk motion of solder paste ahead of a moving squeegee blade in the stencil printing process during the manufacture of electronic components. The successful outcome of the stencil printing process is dependent on the interaction of numerous process parameters. A better understanding of these parameters is required to determine their relation to print quality and improve guidelines for process optimization. Various modelling techniques have arisen to analyse the flow behaviour of solder paste, including macroscopic studies of the whole mass of paste as well as microstructural analyses of the motion of individual solder particles suspended in the carrier fluid. This work builds on the knowledge gained to date from earlier analytical models and CFD investigations by considering the important non-Newtonian rheological properties of solder pastes which have been neglected in previous macroscopic studies. Pressure and velocity distributions are obtained from both Newtonian and non-Newtonian CFD simulations and evaluated against each other as well as existing established analytical models. Significant differences between the results are observed, which demonstrate the importance of modelling non-Newtonian properties for realistic representation of the flow behaviour of solder paste.

A computational model for defect prediction in shape castings based on the interaction of free surface flow, heat transfer, and solidification phenomena

High-integrity castings require sophisticated design and manufacturing procedures to ensure they are essentially macrodefect free. Unfortunately, an important class of such defects—macroporosity, misruns, and pipe shrinkage—are all functions of the interactions of free surface flow, heat transfer, and solidication in complex geometries. Because these defects arise as an interaction of the preceding continuum phenomena, genuinely predictive models of these defects must represent these interactions explicitly. This work describes an attempt to model the formation of macrodefects explicitly as a function of the interacting continuum phenomena in arbitrarily complex three-dimensional geometries. The computational approach exploits a compatible set of finite volume procedures extended to unstructured meshes. The implementation of the model is described together with its testing and a measure of validation. The model demonstrates the potential to predict reliably shrinkage macroporosity, misruns, and pipe shrinkage directly as a result of interactions among free-surface fluid flow, heat transfer, and solidification.

[Book review] Philip E. Agre and Stanley J. Rosenschein (eds), Computational Theories of Interaction and Agency

Review of: Philip E. Agre and Stanley J. Rosenschein (eds), Computational Theories of Interaction and Agency, MIT Press (1996), ISBN: 978-0262510905

CAPLib - A 'thin layer' message passing library to support computational mechanics codes on distributed memory parallel systems

The Computer Aided Parallelisation Tools (CAPTools) [Ierotheou, C, Johnson SP, Cross M, Leggett PF, Computer aided parallelisation tools (CAPTools)-conceptual overview and performance on the parallelisation of structured mesh codes, Parallel Computing, 1996;22:163±195] is a set of interactive tools aimed to provide automatic parallelisation of serial FORTRAN Computational Mechanics (CM) programs. CAPTools analyses the user's serial code and then through stages of array partitioning, mask and communication calculation, generates parallel SPMD (Single Program Multiple Data) messages passing FORTRAN. The parallel code generated by CAPTools contains calls to a collection of routines that form the CAPTools communications Library (CAPLib). The library provides a portable layer and user friendly abstraction over the underlying parallel environment. CAPLib contains optimised message passing routines for data exchange between parallel processes and other utility routines for parallel execution control, initialisation and debugging. By compiling and linking with different implementations of the library, the user is able to run on many different parallel environments. Even with today's parallel systems the concept of a single version of a parallel application code is more of an aspiration than a reality. However for CM codes the data partitioning SPMD paradigm requires a relatively small set of message-passing communication calls. This set can be implemented as an intermediate `thin layer' library of message-passing calls that enables the parallel code (especially that generated automatically by a parallelisation tool such as CAPTools) to be as generic as possible. CAPLib is just such a `thin layer' message passing library that supports parallel CM codes, by mapping generic calls onto machine specific libraries (such as CRAY SHMEM) and portable general purpose libraries (such as PVM an MPI). This paper describe CAPLib together with its three perceived advantages over other routes: - as a high level abstraction, it is both easy to understand (especially when generated automatically by tools) and to implement by hand, for the CM community (who are not generally parallel computing specialists); - the one parallel version of the application code is truly generic and portable; - the parallel application can readily utilise whatever message passing libraries on a given machine yield optimum performance.

SMARTFIRE: an integrated computational fluid dynamics code and expert system for fire field modelling

SMARTFIRE, an open architecture integrated CFD code and knowledge based system attempts to make fire field modeling accessible to non-experts in Computational Fluid Dynamics (CFD) such as fire fighters, architects and fire safety engineers. This is achieved by embedding expert knowledge into CFD software. This enables the 'black-art' associated with the CFD analysis such as selection of solvers, relaxation parameters, convergence criteria, time steps, grid and boundary condition specification to be guided by expert advice from the software. The user is however given the option of overriding these decisions, thus retaining ultimate control. SMARTFIRE also makes use of recent developments in CFD technology such as unstructured meshes and group solvers in order to make the CFD analysis more efficient. This paper describes the incorporation within SMARTFIRE of the expert fire modeling knowledge required for automatic problem setup and mesh generation as well as the concept and use of group solvers for automatic and manual dynamic control of the CFD code.

Finite volume methods applied to the computational modelling of welding phenomena

This paper presents the computational modelling of welding phenomena within a versatile numerical framework. The framework embraces models from both the fields of computational fluid dynamics (CFD) and computational solid mechanics (CSM). With regard to the CFD modelling of the weld pool fluid dynamics, heat transfer and phase change, cell-centred finite volume (FV) methods are employed. Additionally, novel vertex-based FV methods are employed with regard to the elasto-plastic deformation associated with the CSM. The FV methods are included within an integrated modelling framework, PHYSICA, which can be readily applied to unstructured meshes. The modelling techniques are validated against a variety of reference solutions.

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.

Multiphase mesh partitioning for parallel computational mechanics codes

We consider the load-balancing problems which arise from parallel scientific codes containing multiple computational phases, or loops over subsets of the data, which are separated by global synchronisation points. We motivate, derive and describe the implementation of an approach which we refer to as the multiphase mesh partitioning strategy to address such issues. The technique is tested on example meshes containing multiple computational phases and it is demonstrated that our method can achieve high quality partitions where a standard mesh partitioning approach fails.

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.

A model to predict the life of pneumatic conveyor bends

A new approach to the prediction of bend lifetime in pneumatic conveyors, subject to erosive wear is described. Mathematical modelling is exploited. Commercial Computational Fluid Dynamics (CFD) software is used for the prediction of air flow and particle tracks, and custom code for the modelling of bend erosion and lifetime prediction. The custom code uses a toroidal geometry, and employs a range of empirical data rather than trying to fit classical erosion models to a particular circumstance. The data used was obtained relatively quickly and easily from a gas-blast erosion tester. A full-scale pneumatic conveying rig was used to validate a sample of the bend lifetime predictions, and the results suggest accuracy of within ±65%, using calibration methods. Finally, the work is distilled into user-friendly interactive software that will make erosion lifetime predictions for a wide range of bends under varying conveying conditions. This could be a valuable tool for the pneumatic conveyor design or maintenance engineer.