A multi-scale atomistic-continuum modelling of crack propagation in a two-dimensional macroscopic plate

A novel multi-scale seamless model of brittle-crack propagation is proposed and applied to the simulation of fracture growth in a two-dimensional Ag plate with macroscopic dimensions. The model represents the crack propagation at the macroscopic scale as the drift-diffusion motion of the crack tip alone. The diffusive motion is associated with the crack-tip coordinates in the position space, and reflects the oscillations observed in the crack velocity following its critical value. The model couples the crack dynamics at the macroscales and nanoscales via an intermediate mesoscale continuum. The finite-element method is employed to make the transition from the macroscale to the nanoscale by computing the continuum-based displacements of the atoms at the boundary of an atomic lattice embedded within the plate and surrounding the tip. Molecular dynamics (MD) simulation then drives the crack tip forward, producing the tip critical velocity and its diffusion constant. These are then used in the Ito stochastic calculus to make the reverse transition from the nanoscale back to the macroscale. The MD-level modelling is based on the use of a many-body potential. The model successfully reproduces the crack-velocity oscillations, roughening transitions of the crack surfaces, as well as the macroscopic crack trajectory. The implications for a 3-D modelling are discussed.

A multi-scale numerical modelling of crack propagation in a 2D metallic plate

A new multi-scale model of brittle fracture growth in an Ag plate with macroscopic dimensions is proposed in which the crack propagation is identified with the stochastic drift-diffusion motion of the crack-tip atom through the material. The model couples molecular dynamics simulations, based on many-body interatomic potentials, with the continuum-based theories of fracture mechanics. The Ito stochastic differential equation is used to advance the tip position on a macroscopic scale before each nano-scale simulation is performed. Well-known crack characteristics, such as the roughening transitions of the crack surfaces, as well as the macroscopic crack trajectories are obtained.

Multi-physics-multi-scale simulation and optimisation: the next generation

FEA and CFD analysis is becoming ever more complex with an emerging demand for simulation software technologies that can address ranges of problems that involve combinations of interactions amongst varying physical phenomena over a variety of time and length scales. Computation modelling of such problems requires software technologies that enable the representation of these complex suites of 'physical' interactions. This functionality requires the structuring of simulation modules for specific physical phemonmena so that the coupling can be effectiely represented. These 'multi-physics' and 'multi-scale' computations are very compute intensive and so the simulation software must operate effectively in parallel if it is to be used in this context. Of course the objective of 'multi-physics' and 'multi-scale' simulation is the optimal design of engineered systems so optimistation is an important feature of such classes of simulation. In this presentation, a multi-disciplinary approach to simulation based optimisation is described with some key examples of application to challenging engineering problems.

Computational modelling of multi-physics and multi-scale processes in parallel

This paper provides an overview of the developing needs for simulation software technologies for the computational modelling of problems that involve combinations of interactions amongst varying physical phenomena over a variety of time and space scales. Computational modelling of such problems requires software tech1nologies that enable the mathematical description of the interacting physical phenomena together with the solution of the resulting suites of equations in a numerically consistent and compatible manner. This functionality requires the structuring of simulation modules for specific physical phenomena so that the coupling can be effectively represented. These multi-physics and multi-scale computations are very compute intensive and the simulation software must operate effectively in parallel if it is to be used in this context. An approach to these classes of multi-disciplinary simulation in parallel is described, with some key examples of application to2 challenging engineering problems.

Choosing the appropriate level of coupling in multi-physics modeling of metallurgical processes

A computational model for the interrelated phenomena in the process of vacuum arc remelting is analyzed and adjusted of optimal accuracy and computation time. The decision steps in this case study are offered as an example how the coupling in models of similar processes can be addressed. Results show dominance of the electromagnetic forces over buoyancy and inertia for the investigated process conditions.

Multi-physics modeling of aluminium reduction cells

Aluminium cells involve a range of complex physical processes which act simultaneously to provide a narrow satisfactory operating range. These processes involve electromagnetic fields, coupled with heat transfer and phase change, two phase fluid flow with a range of complexities plus the development of stress in the cell structure. All of these phenomena are coupled in some significant sense and so to provide a comprehensive model of these processes involves their representation simultaneously. Conventionally, aspects of the process have been modeled separately using uncoupled estimates of the effects of the other phenomena; this has enabled the use of standard commercial CFD and FEA tools. In this paper we will describe an approach to the modeling of aluminium cells which describes all the physics simultaneously. This approach uses a finite volume approximation for each of the phenomena and facilitates their interactions directly in the modeling-the complex geometries involved are addressed by using unstructured meshes. The very challenging issues to be overcome in this venture will be outlined and some preliminary results will be shown.

Modelling the nano-scale phenomena in condensed matter physics via computer-based numerical simulations

A review of the atomistic modelling of the behaviour of nano-scale structures and processes via molecular dynamics (MD) simulation method of a canonical ensemble is presented. Three areas of application in condensed matter physics are considered. We focus on the adhesive and indentation properties of the solid surfaces in nano-contacts, the nucleation and growth of nano-phase metallic and semi-conducting atomic and molecular films on supporting substrates, and the nano- and multi-scale crack propagation properties of metallic lattices. A set of simulations selected from these fields are discussed, together with a brief introduction to the methodology of the MD simulation. The pertinent inter-atomic potentials that model the energetics of the metallic and semi-conducting systems are also given.

Macro-Micro Modelling Analysis for High Density Packaged Flip Chips

A wide range of flip chip technologies with solder or adhesives have become dominant solutions for high density packaging applications due to the excellent electrical performance, high I/O density and good thermal performance. This paper discusses the use of modeling technique to predict the reliability of high density packaged flip chips in the humid environment. Reliability assessment is discussed for flip chip package at ultra-fine pitch with anisotropic conductive film (ACF). The purpose of this modeling work is to understand the role that moisture plays in the failure of ACF flip chips. A macro-micro 3D finite element modeling technique was used in order to make the multi-length-scale modeling of the ACF flip chip possible. Modeling results are consistent with the findings in the experimental work

Moisture Effects on the Reliability of Anisotropic Conductive Films

Anisotropic conductive film (ACF) which consists of an adhesive epoxy matrix and randomly distributed conductive particles are widely used as the connection material for electronic devices with high I/O counts. However, for the semiconductor industry the reliability of the ACF is still a major concern due to a lack of experimental reliability data. This paper reports an investigation into the moisture effects on the reliability of ACF interconnections in the flip-chip-on-flex (FCOF) applications. A macro-micro 3D finite element modeling technique was used in order to make the multi-length-scale modeling of the ACF flip chip possible. The purposes of this modeling work was to understand the role that moisture plays in the failure of ACF flip chips, and to look into the influence of physical properties and geometric characteristics, such as the coefficient of the moisture expansion (CME), Young's modulus of the adhesive matrix and the bump height on the reliability of the ACF interconnections in a humid environment. Simulation results suggest that moisture-induced swelling of the adhesive matrix is the major cause of the ACF joint opening. Modeling results are consistent with the findings in the experimental work.

A coarse grid extraction of sound signals for computational aeroacoustics

Sound waves are propagating pressure fluctuations, which are typically several orders of magnitude smaller than the pressure variations in the flow field that account for flow acceleration. On the other hand, these fluctuations travel at the speed of sound in the medium, not as a transported fluid quantity. Due to the above two properties, the Reynolds averaged Navier–Stokes equations do not resolve the acoustic fluctuations. This paper discusses a defect correction method for this type of multi-scale problems in aeroacoustics. Numerical examples in one dimensional and two dimensional are used to illustrate the concept. Copyright (C) 2002 John Wiley & Sons, Ltd.

Modelling technologies and applications

Numerical modelling technology and software is now being used to underwrite the design of many microelectronic and microsystems components. The demands for greater capability of these analysis tools are increasing dramatically, as the user community is faced with the challenge of producing reliable products in ever shorter lead times. This leads to the requirement for analysis tools to represent the interactions amongst the distinct phenomena and physics at multiple length and timescales. Multi-physics and Multi-scale technology is now becoming a reality with many code vendors. This chapter discusses the current status of modelling tools that assess the impact of nano-technology on the fabrication/packaging and testing of microsystems. The chapter is broken down into three sections: Modelling Technologies, Modelling Application to Fabrication, and Modelling Application to Assembly/Packing and Modelling Applied for Test and Metrology.

Macro-segregation of multi-component alloys in shape casting simulation

The objective of this work is to present a new scheme for temperature-solute coupling in a solidification model, where the temperature and concentration fields simultaneously satisfy the macro-scale transport equations and, in the mushy region, meet the constraints imposed by the thermodynamics and the local scale processes. A step-by-step explanation of the macrosegregation algorithm, implemented in the finite volume unstructured mesh multi-physics modelling code PHYSICA, is initially presented and then the proposed scheme is validated against experimental results obtained by Krane for binary and a ternary alloys.

Automatic and effective multi-dimensional parallelisation of structured mesh based codes

The most common parallelisation strategy for many Computational Mechanics (CM) (typified by Computational Fluid Dynamics (CFD) applications) which use structured meshes, involves a 1D partition based upon slabs of cells. However, many CFD codes employ pipeline operations in their solution procedure. For parallelised versions of such codes to scale well they must employ two (or more) dimensional partitions. This paper describes an algorithmic approach to the multi-dimensional mesh partitioning in code parallelisation, its implementation in a toolkit for almost automatically transforming scalar codes to parallel form, and its testing on a range of ‘real-world’ FORTRAN codes. The concept of multi-dimensional partitioning is straightforward, but non-trivial to represent as a sufficiently generic algorithm so that it can be embedded in a code transformation tool. The results of the tests on fine real-world codes demonstrate clear improvements in parallel performance and scalability (over a 1D partition). This is matched by a huge reduction in the time required to develop the parallel versions when hand coded – from weeks/months down to hours/days.