Computational Materials Science

Modeling and simulation play an ever increasing role in the development and optimization of materials.

Computational Materials Science presents the most important approaches in this new interdisciplinary field of materials science and engineering. The reader will learn to assess which numerical method is appropriate for performing simulations at the various microstructural leve...

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Modeling and simulation play an ever increasing role in the development and optimization of materials.

Computational Materials Science presents the most important approaches in this new interdisciplinary field of materials science and engineering. The reader will learn to assess which numerical method is appropriate for performing simulations at the various microstructural levels and how they can be coupled.

This book addresses graduate students and professionals in materials science and engineering as well as materials-oriented physicists and mechanical engineers.

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 fü r Eisenforschung, Dü sseldorf, Germany, after working some time as researcher at Carnegie Mellon University, USA, the High Magnetic Field Laboratory in Tallah...

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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 fü r Eisenforschung, Dü sseldorf, 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 fü r 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.

Abbreviations Used Frequently
Symbols
Appendices 309
A General Reading 311
I Introduction and Fundamentals 3
II Simulation Techniques at the Nano-Micro Scale 47
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Abbreviations Used Frequently
Symbols
Appendices 309
A General Reading 311
I Introduction and Fundamentals 3
II Simulation Techniques at the Nano-Micro Scale 47
III Simulation Techniques at the Micro-Meso Scale 111
IV Simulation Techniques at the Meso-Macro Scale 247
V Integrated Modeling and Simulation 301
B Computer Classification 315
C Advanced Empirical Methods 319
D Percolation Theory 325
1 Introduction 5
2 Modeling and Simulation in Materials Science 13
3 Fundamentals and Solution of Differential Equations 29
4 Fundamentals 49
5 Statistical Mechanics in Atomic-Scale Simulations 53
6 Monte Carlo Simulation and Integration 61
7 Molecular Dynamics 87
8 Introduction 113
9 Discrete Dislocation Statics and Dynamics 119
10 Ginzburg - Landau - Type Phase Field Kinetic Models 177
11 Cellular Automata 201
12 Mesoscale Kinetic Monte Carlo and Potts Models 225
13 Geometrical and Component Models 233
14 Topological Network and Vertex Models 239
15 Introduction 249
16 Finite Element and Difference Methods at the Meso - Macroscale 251
17 Polycrystal Elasticity and Plasticity Models 267
18 Fundamentals 303
19 Space and Time Scales in Microstructure Simulation 305
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