Continuum scale simulation of engineering materials: fundamentals, microstructures, process applications

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Wiley-VCH, Sep 6, 2004 - Technology & Engineering - 855 pages
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This book presents our current knowledge and understanding of continuum-based concepts behind computational methods used for microstructure and process simulation of engineering materials above the atomic scale. While the area of ground-state and molecular dynamics simulation techniques has recently been reviewed in some excellent overviews no such collection was presented for the field of continuum scale materials simulation concepts. This book tries to fill that gap.
By presenting in this volume a spectrum of different computational approaches to materials we also hope to initiate the development of corresponding virtual laboratories in the industry in which these methods are exploited. Another field which might substantially profit from the field of computational continuum materials science is the domain of computational bio-materials science which increasingly makes use of modeling approaches which have been developed by the materials community.

We feel that students and scientists who increasingly work in the field of continuum-based materials simulations should have a chance to compare the different methods in terms of their respective particular weaknesses and advantages. Such critical evaluation is important since continuum models do as a rule not emerge directly from ab-initio calculations. In other words, continuum simulations of materials rely on approximate constitutive models which are usually not derived by the help of quantum mechanics. This means that one should carefully check the underlying model assumptions of such approaches with respect to their applicability to a given problem. We hope that this volume provides a good overview on the different methods and train the reader in its ability to identify appropriate approaches to the new challenges emerging every day in this exciting domain.

Continuum-based simulation approaches cover a wide class of activities in the materials research community ranging from basic thermodynamics and kinetics to large scale structural materials mechanics and microstructure-oriented process simulations. This spectrum of tasks is matched by a variety of simulation methods. The volume, therefore, consists of three main parts. The first one presents basic overview chapters which cover fundamental key methods in the field of continuum scale materials simulation. Prominent examples are the phase field model, cellular automata, crystal elasticity-plasticity finite element methods, Potts models, lattice gas approaches, discrete dislocation dynamics, yield surface plasticity, as well as artificial neural networks. The second one presents applications of these methods to the prediction of microstructures.

This part deals with explicit simulation examples such as phase field simulations of solidification, modeling of dendritic structures by means of cellular automata, phase field simulations of solid-state phase transformations and strain/stress-dominated microstructure evolution, statistical theory of grain growth, curvature-driven grain growth and coarsening including the motion of multiple interfaces, deformation and recrystallization of particle-containing aluminum alloys, cellular automaton simulation with variable cell size of grain growth, vertex grain boundary modeling, fluid mechanics of suspensions, thermal activation in discrete dislocation dynamics, statistical dislocation modeling, discrete dislocation simulations of thin film plasticity and brittle to ductile transition in fracture mechanics, coarse graining of dislocation dynamics, constitutive modeling of polymer deformation, Taylor-type homogenization methods for texture and anisotropy, continuum thermodynamic modeling, self consistent homogenization methods for texture and anisotropy, crystal plasticity finite element simulations, texture component crystal plasticity finite element methods, coupling of continuum fields to materials properties through microstructure (the OOF project), micromechanical simulations of composites, as well as computational fracture mechanics.

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Contents

Introduction to the PhaseField Method of Microstructure Evolution
37
Cellular Lattice Gas and Boltzmann Automata
57
The Monte Carlo Method
77
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About the author (2004)

Professor Dierk Raabe received his Ph.D. (1992) and habilitation (1997) at RWTH Aachen, Germany, in the fields of Physical Metallurgy and Metal Physics. He is currently Director and Executive at the Max-Planck Institut für Eisenforschung, Düsseldorf, Germany, after working some time as researcher at Carnegie Mellon University, USA, the High Magnetic Field Laboratory in Tallahassee, USA, and serving as senior researcher and lecturer at the Institut für Metallkunde und Metallphysik, RWTH Aachen, Germany. His research fields are computer simulation of materials, composites, textures, and micromechanics, in which he authored more than 100 papers in peer-reviewed magazines and three books. He teaches various courses on computational materials science, materials mechanics, history of metals, and textures at RWTH Aachen (Germany) and at Carnegie Mellon University Pittsburgh (USA). His work was already awarded with several prizes, among them the Adolf-Martens Award, Masing Award, Heisenberg Award, and the Leibniz Award.

Dr. Franz Roters studied Physics in Braunschweig, where he got his diploma degree in 1993. From 1994 to 1998 he was scientist at the Institute for Metal Physics and Physical Metallurgy at the RWTH Aachen. He got his PhD. degree in 1999 in the field of constitutive modelling of aluminium. From 1999 till 2000 he was researcher at the R&&D centre of VAW (today Hydro Aluminium Deutschland GmbH) in Bonn. Since 2000 he is senior scientist at the Max-Planck-Institut für Eisenforschung in Düsseldorf, where he is the leader of the research group “Theory and Simulation” in the department for Microstructure Physics and Metal Forming. Dr. Roters published more than 30 papers in the field of constitutive modelling and simulation of forming. He is head of the Technical Committee “Computersimulation” of the Deutsche Gesellschaft für Materialkunde e.V. (DGM).

Professor Long-Qing Chen is teaching Materials Science and Engineering at Penn State. He received his B.S. in Ceramics from Zhejiang University in China in 1982, a M.S. in Materials Science and Engineering from State University of New York at Stony Brook in 1985, and a Ph.D. degree in Materials Science and Engineering from MIT in 1990. He worked with Armen G. Khachaturyan as a postdoc at Rutgers University from 1990 to 1992. Professor Chen joined the Department of Materials Science and Engineering at Penn State as an assistant professor in 1992 and was promoted to associate professor in 1998. His main research interests include materials theory and computational materials science. Professor Chen received the Young Investigator Award from the Office of Naval Research (ONR) in 1995, the research creativity award from the National Science Foundation (NSF) in 1999, the Wilson Award for Excellence in Research in the College of Earth and Mineral Sciences in 2000, and the University Faculty Scholar Medal at Penn State in 2003.

Dr. Frédéric Barlat received a PhD in Mechanics from the “Institut National Polytechnique de Grenoble,” France, in 1984. The same year, he joined Alcoa Technical Center; Pittsburgh, Pennsylvania, USA, the research facility of Alcoa Inc. (formerly the Aluminum Company of America). Dr. Barlat is currently a technology specialist in their materials science division. He is responsible for conceptualizing, importing and implementing mathematical models that predict the mechanical behavior of materials for long-term development applications in the areas of metal plasticity, fracture and material performance. His work is used for the design of alloys and processes in support of Alcoa's major business units, including packaging, automotive and aerospace. Dr. Barlat is also an invited professor at the University of Aveiro’s Center for Mechanical Technology and Automation, Portugal, where he directs activities on the fundamentals of plasticity and forming. He has actively participated in the scientific committees of various international conferences, has been a regular reviewer in a number of scientific journals and serves as a member of the Advisory Board of the International Journal of Plasticity. Dr. Barlat is published as an author or co-author in approximately 80 papers of peer-reviewed scientific journals and has delivered more than 60 technical presentations at conferences worldwide. In 1995, he was the honored recipient of the ASM Henry Marion Howe Medal of the Material Society for the best technical paper published in Metallurgical Transactions A. He holds three US patents with co-inventors from Alcoa Inc. and Kobe Steel, Ltd., Japan.

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