Computational Materials Engineering is an advanced introduction to the computer-aided modeling of essential material properties and behavior, including the physical, thermal and chemical parameters, as well as the mathematical tools used to perform simulations. Its emphasis will be on crystalline materials, which includes all metals. The basis of Computational Materials Engineering allows scientists and engineers to create virtual simulations of material behavior and properties, to better understand how a particular material works and performs and then use that knowledge to design improvements for particular material applications. The text displays knowledge of software designers, materials scientists and engineers, and those involved in materials applications like mechanical engineers, civil engineers, electrical engineers, and chemical engineers. Readers from students to practicing engineers to materials research scientists will find in this book a single source of the major elements that make up contemporary computer modeling of materials characteristics and behavior. The reader will gain an understanding of the underlying statistical and analytical tools that are the basis for modeling complex material interactions, including an understanding of computational thermodynamics and molecular kinetics; as well as various modeling systems. Finally, the book will offer the reader a variety of algorithms to use in solving typical modeling problems so that the theory presented herein can be put to real-world use.

Key Features

Balanced coverage of fundamentals of materials modeling, as well as more advanced aspects of modeling, such as modeling at all scales from the atomic to the molecular to the macro-material Concise, yet rigorous mathematical coverage of such analytical tools as the Potts type Monte Carlo method, cellular automata, phase field, dislocation dynamics and Finite Element Analysis in statistical and analytical modeling Companion web site will offer ample workable programs, along with suggested projects, resources for further reading, and useful classroom exercises


Graduate Engineering Students in computational materials modeling and related courses in materials and materials processing simulation; Graduate Students in related science disciplines who may wish to take a materials course elective, including students in chemistry, physics and the life sciences; Professional Engineers and Scientists working in materials research, including all areas of materials science and engineering, generally, as well as chemical engineering, metallurgy, and biomaterials

Table of Contents

1 Introduction 1.1 Microstructures Defined 1.2 Microstructure Evolution 1.3 Why simulate Microstructure evolution? 1.4 Further Reading 1.4.1 On Microstructures and their evolution from a noncomputational point of view 1.4.2 On what is not treated in this book 2 Basic Thermodynamics 2.1 Reversible and Irreversible Thermodynamics 2.1.1 The first law of thermodynamics 2.1.2 The Gibbs energy 2.1.3 Molar quantities and the chemical potential 2.1.4 Entropy production and the Second Law of Thermodynamics 2.1.5 Driving force for internal processes 2.1.6 Conditions for thermodynamic equilibrium 2.2 Solution thermodynamics 2.2.1 Entropy of mixing 2.2.2 The ideal solution 2.2.3 Regular solutions 2.2.4 General solutions in multi-phase equilibrium 2.2.5 The dilute solution limit – Henry’s and Raoult’s law 2.2.6 The chemical driving force 2.2.7 Influence of curvature and pressure 2.2.8 General solutions and the CALPHAD formalism 2.2.9 Practical evaluation of multi-component thermodynamic equilibrium 5 6 CONTENTS 3 Monte Carlo Potts Model 3.1 Introduction 3.2 Two state Potts model (Ising model) 3.2.1 Hamiltonians 3.2.2 Dynamics (Probability Transition Functions) 3.2.3 Lattice Type 3.2.4 Boundary Conditions 3.2.5 The Vanilla Algorithm 3.2.6 Motion by Curvature 3.2.7 The Dynamics of Kinks and Ledges 3.2.8 Temperature 3.2.9 Boundary Anisotropy 3.2.10 Summary 3.3 Q-State Potts Model 3.3.1 Uniform En


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© 2007
Academic Press
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About the authors

Koenraad Janssens

Affiliations and Expertise

Scientist, Paul Scherrer Institute, Villigen PSI, Switzerland

Dierk Raabe

Affiliations and Expertise

Director and Executive, Max-Planck-Institut für Eisenforschung GmbH