Introduction to Computational Materials Science

Introduction to Computational Materials Science

Author: Richard LeSar

Publisher: Cambridge University Press

Published: 2013-03-28

Total Pages: 429

ISBN-13: 1107328144

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Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.


Mechanics of Deformable Solids

Mechanics of Deformable Solids

Author: Issam Doghri

Publisher: Springer Science & Business Media

Published: 2013-03-09

Total Pages: 587

ISBN-13: 3662041685

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Three subjects of major interest in one textbook: linear elasticity, mechanics of structures in linear isotropic elasticity, and nonlinear mechanics including computational algorithms. After the simplest possible, intuitive approach there follows the mathematical formulation and analysis, with computational methods occupying a good portion of the book. There are several worked-out problems in each chapter and additional exercises at the end of the book, plus mathematical expressions are bery often given in more than one notation. The book is intended primarily for students and practising engineers in mechanical and civil engineering, although students and experts from applied mathematics, materials science and other related fields will also find it useful.


Computational Materials Engineering

Computational Materials Engineering

Author: Koenraad George Frans Janssens

Publisher: Academic Press

Published: 2010-07-26

Total Pages: 359

ISBN-13: 0080555497

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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. - 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


A New Direction in Mathematics for Materials Science

A New Direction in Mathematics for Materials Science

Author: Susumu Ikeda

Publisher: Springer

Published: 2015-12-08

Total Pages: 93

ISBN-13: 4431558640

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This book is the first volume of the SpringerBriefs in the Mathematics of Materials and provides a comprehensive guide to the interaction of mathematics with materials science. The anterior part of the book describes a selected history of materials science as well as the interaction between mathematics and materials in history. The emergence of materials science was itself a result of an interdisciplinary movement in the 1950s and 1960s. Materials science was formed by the integration of metallurgy, polymer science, ceramics, solid state physics, and related disciplines. We believe that such historical background helps readers to understand the importance of interdisciplinary interaction such as mathematics–materials science collaboration. The middle part of the book describes mathematical ideas and methods that can be applied to materials problems and introduces some examples of specific studies—for example, computational homology applied to structural analysis of glassy materials, stochastic models for the formation process of materials, new geometric measures for finite carbon nanotube molecules, mathematical technique predicting a molecular magnet, and network analysis of nanoporous materials. The details of these works will be shown in the subsequent volumes of this SpringerBriefs in the Mathematics of Materials series by the individual authors. The posterior section of the book presents how breakthroughs based on mathematics–materials science collaborations can emerge. The authors' argument is supported by the experiences at the Advanced Institute for Materials Research (AIMR), where many researchers from various fields gathered and tackled interdisciplinary research.


Materials Science and Engineering

Materials Science and Engineering

Author: S. Samudrala

Publisher: Elsevier Inc. Chapters

Published: 2013-07-10

Total Pages: 36

ISBN-13: 0128059362

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Materials science research has witnessed an increasing use of data-mining techniques in establishing structure–process–property relationships. Significant advances in high-throughput experiments and computational capability have resulted in the generation of huge amounts of data. Various statistical methods are currently employed to reduce the noise, redundancy, and dimensionality of the data to make analysis more tractable. Popular methods for reduction (such as principal component analysis) assume a linear relationship between the input and output variables. Recent developments in nonlinear reduction (neural networks, self-organizing maps), though successful, have computational issues associated with convergence and scalability. This chapter reviews various spectral-based techniques that efficiently unravel linear and nonlinear structures in the data, which can subsequently be used to tractably investigate structure–property–process relationships. We compare and contrast the advantages and disadvantages of these techniques and discuss the mathematical and algorithmic underpinning of these methods. In addition, we describe techniques (based on graph-theoretic analysis) to estimate the optimal dimensionality of the low-dimensional parametric representation. We show how these techniques can be packaged into a modular, computationally scalable software framework with a graphical user interface – Scalable Extensible Toolkit for Dimensionality Reduction (SETDiR). This interface helps to separate out the mathematics and computational aspects from the material science applications, thus significantly enhancing utility to the materials science community. The applicability of the framework in constructing reduced order models of complicated materials data sets is illustrated.


Mechanics and Electrodynamics of Magneto- and Electro-elastic Materials

Mechanics and Electrodynamics of Magneto- and Electro-elastic Materials

Author: Raymond Ogden

Publisher: Springer Science & Business Media

Published: 2011-05-25

Total Pages: 268

ISBN-13: 3709107016

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This volume presents a state-of-the-art overview of the continuum theory of both electro- and magneto-sensitive elastomers and polymers, which includes mathematical and computational aspects of the modelling of these materials from the point of view of material properties and, in particular, the "smart-material" control of their mechanical properties.


Numerical Modeling in Materials Science and Engineering

Numerical Modeling in Materials Science and Engineering

Author: Michel Rappaz

Publisher: Springer Science & Business Media

Published: 2002-11-05

Total Pages: 556

ISBN-13: 3540426760

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Computing application to materials science is one of the fastest-growing research areas. This book introduces the concepts and methodologies related to the modeling of the complex phenomena occurring in materials processing. It is intended for undergraduate and graduate students in materials science and engineering, mechanical engineering and physics, and for engineering professionals or researchers.


Numerical Modeling in Materials Science and Engineering

Numerical Modeling in Materials Science and Engineering

Author: Michel Rappaz

Publisher: Springer Science & Business Media

Published: 2010-03-11

Total Pages: 544

ISBN-13: 3642118216

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Computing application to materials science is one of the fastest-growing research areas. This book introduces the concepts and methodologies related to the modeling of the complex phenomena occurring in materials processing. It is intended for undergraduate and graduate students in materials science and engineering, mechanical engineering and physics, and for engineering professionals or researchers.


Multiscale Modeling of Complex Materials

Multiscale Modeling of Complex Materials

Author: Tomasz Sadowski

Publisher: Springer

Published: 2014-10-14

Total Pages: 285

ISBN-13: 3709118123

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The papers in this volume deal with materials science, theoretical mechanics and experimental and computational techniques at multiple scales, providing a sound base and a framework for many applications which are hitherto treated in a phenomenological sense. The basic principles are formulated of multiscale modeling strategies towards modern complex multiphase materials subjected to various types of mechanical, thermal loadings and environmental effects. The focus is on problems where mechanics is highly coupled with other concurrent physical phenomena. Attention is also focused on the historical origins of multiscale modeling and foundations of continuum mechanics currently adopted to model non-classical continua with substructure, for which internal length scales play a crucial role.