Introduction to Computational Materials Science

Fundamentals to Applications

Author: Richard LeSar

Publisher: Cambridge University Press

ISBN: 0521845874

Category: Science

Page: 414

View: 8079

Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavior. 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. Modeling 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.

Computational Materials Science

An Introduction, Second Edition

Author: June Gunn Lee

Publisher: CRC Press

ISBN: 1498749763

Category: Science

Page: 351

View: 6387

This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.

Computational Materials Science

From Basic Principles to Material Properties

Author: Wofram Hergert,Arthur Ernst,Markus Däne

Publisher: Springer Science & Business Media

ISBN: 9783540210511

Category: Science

Page: 320

View: 4259

Computational Physics is now a discipline in its own right, comparable with theoretical and experimental physics. Computational Materials Science concentrates on the calculation of materials properties starting from microscopic theories. It has become a powerful tool in industrial research for designing new materials, modifying materials properties and optimizing chemical processes. This book focusses on the application of computational methods in new fields of research, such as nanotechnology, spintronics and photonics, which will provide the foundation for important technological advances in the future. Methods such as electronic structure calculations, molecular dynamics simulations and beyond are presented, the discussion extending from the basics to the latest applications.

Computational materials science

the simulation of materials microstructures and properties

Author: Dierk Raabe

Publisher: Wiley-VCH Verlag GmbH

ISBN: 9783527295418

Category: Science

Page: 379

View: 8809

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.

Computational Materials Science

From Ab Initio to Monte Carlo Methods

Author: Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe

Publisher: Springer

ISBN: 3662565420

Category: Technology & Engineering

Page: 427

View: 354

This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.

Computational Materials Science

Surfaces, Interfaces, Crystallization

Author: A.M. Ovrutsky,A. S Prokhoda,M.S. Rasshchupkyna

Publisher: Elsevier

ISBN: 0124202071

Category: Computers

Page: 388

View: 7924

Computational Materials Science provides the theoretical basis necessary for understanding atomic surface phenomena and processes of phase transitions, especially crystallization, is given. The most important information concerning computer simulation by different methods and simulation techniques for modeling of physical systems is also presented. A number of results are discussed regarding modern studies of surface processes during crystallization. There is sufficiently full information on experiments, theory, and simulations concerning the surface roughening transition, kinetic roughening, nucleation kinetics, stability of crystal shapes, thin film formation, imperfect structure of small crystals, size dependent growth velocity, distribution coefficient at growth from alloy melts, superstructure ordering in the intermetallic compound. Computational experiments described in the last chapter allow visualization of the course of many processes and better understanding of many key problems in Materials Science. There is a set of practical steps concerning computational procedures presented. Open access to executable files in the book make it possible for everyone to understand better phenomena and processes described in the book. Valuable reference book, but also helpful as a supplement to courses Computer programs available to supplement examples Presents several new methods of computational materials science and clearly summarizes previous methods and results

Topics in Computational Materials Science

Author: Ching-yao Fong

Publisher: World Scientific

ISBN: 9789810231491

Category: Technology & Engineering

Page: 382

View: 523

This book describes the state-of-the-art research topics in theoretical materials science. It encompasses the computational methods and techniques which can advance more realistic calculations for understanding the physical principles in new growth methods of optoelectronic materials and related surface problems. These principles also govern the photonic, electronic, and structural properties of materials which are essential for device applications. They will also provide the crucial ingredients for the growth of future novel materials.

Computational Materials Science

Author: N.A

Publisher: Elsevier

ISBN: 9780080529639

Category: Technology & Engineering

Page: 472

View: 6516

Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics, molecular dynamics, and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs, and chemicals. This volume on Computational Material Sciences covers selected examples of notable applications of computational techniques to material science. The chapters contained in this volume include discussions of the phenomenon of chaos in chemistry, reaction network analysis, and mechanisms of formation of clusters. Details of more practical applications are also included in the form of reviews of computational design of new materials and the prediction of properties and structures of well known molecular assemblies. Current developments of effective computational methods, which will help in understanding, predicting, and optimizing periodic systems, nanostructures, clusters and model surfaces are also covered in this volume. Reviews of current computational methods applied in material science Reviews of practical applications of modelling of structures and properties of materials Cluster and periodical approaches

Computational Materials Science of Polymers

Author: A. A. Askadskii

Publisher: Cambridge Int Science Publishing

ISBN: 1898326622

Category: Science

Page: 696

View: 7912

Annotation Methods of quantitative analysis of the effect of the chemical structure of linear and network polymers on their properties, computer synthesis of polymers with specific physical properties.

Multiscale Paradigms in Integrated Computational Materials Science and Engineering

Materials Theory, Modeling, and Simulation for Predictive Design

Author: Pierre A. Deymier,Keith Runge,Krishna Muralidharan

Publisher: Springer

ISBN: 3319245295

Category: Science

Page: 300

View: 6636

This book presents cutting-edge concepts, paradigms, and research highlights in the field of computational materials science and engineering, and provides a fresh, up-to-date perspective on solving present and future materials challenges. The chapters are written by not only pioneers in the fields of computational materials chemistry and materials science, but also experts in multi-scale modeling and simulation as applied to materials engineering. Pedagogical introductions to the different topics and continuity between the chapters are provided to ensure the appeal to a broad audience and to address the applicability of integrated computational materials science and engineering for solving real-world problems.

Computational Materials Science

Author: Richard Catlow

Publisher: IOS Press

ISBN: 9781586033354

Category: Materials science

Page: 419

View: 1262

Computational Materials Engineering

An Introduction to Microstructure Evolution

Author: Koenraad George Frans Janssens,Dierk Raabe,Ernest Kozeschnik,Mark A Miodownik,Britta Nestler

Publisher: Academic Press

ISBN: 9780080555492

Category: Technology & Engineering

Page: 360

View: 9285

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

Computational Materials Engineering

Achieving High Accuracy and Efficiency in Metals Processing Simulations

Author: Maciej Pietrzyk,Lukasz Madej,Lukasz Rauch,Danuta Szeliga

Publisher: Butterworth-Heinemann

ISBN: 0124167241

Category: Technology & Engineering

Page: 376

View: 4382

Computational Materials Engineering: Achieving High Accuracy and Efficiency in Metals Processing Simulations describes the most common computer modeling and simulation techniques used in metals processing, from so-called "fast" models to more advanced multiscale models, also evaluating possible methods for improving computational accuracy and efficiency. Beginning with a discussion of conventional fast models like internal variable models for flow stress and microstructure evolution, the book moves on to advanced multiscale models, such as the CAFÉ method, which give insights into the phenomena occurring in materials in lower dimensional scales. The book then delves into the various methods that have been developed to deal with problems, including long computing times, lack of proof of the uniqueness of the solution, difficulties with convergence of numerical procedures, local minima in the objective function, and ill-posed problems. It then concludes with suggestions on how to improve accuracy and efficiency in computational materials modeling, and a best practices guide for selecting the best model for a particular application. Presents the numerical approaches for high-accuracy calculations Provides researchers with essential information on the methods capable of exact representation of microstructure morphology Helpful to those working on model classification, computing costs, heterogeneous hardware, modeling efficiency, numerical algorithms, metamodeling, sensitivity analysis, inverse method, clusters, heterogeneous architectures, grid environments, finite element, flow stress, internal variable method, microstructure evolution, and more Discusses several techniques to overcome modeling and simulation limitations, including distributed computing methods, (hyper) reduced-order-modeling techniques, regularization, statistical representation of material microstructure, and the Gaussian process Covers both software and hardware capabilities in the area of improved computer efficiency and reduction of computing time

Computational Materials Science: Theory and Applications

Author: Lily Chen

Publisher: Willford Press

ISBN: 9781682854266

Category: Computers

Page: 203

View: 372

Computational materials science is a fast growing field. It involves computational tools for solving problems related to materials science. Different mathematical models are used for developing a better understanding of material structures and properties. Most research done in this field focuses on the behavior of materials at varied levels. This book on computational materials science is a collective contribution of a renowned group of international experts. It aims to serve as a resource guide for students and experts alike and contribute to the growth of the discipline.

Computational Methods in Catalysis and Materials Science

An Introduction for Scientists and Engineers

Author: Rutger A. van Santen,Philippe Sautet

Publisher: John Wiley & Sons

ISBN: 3527802665

Category: Technology & Engineering

Page: 472

View: 7151

This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.

Integrated Computational Materials Engineering (ICME) for Metals

Using Multiscale Modeling to Invigorate Engineering Design with Science

Author: Mark F. Horstemeyer

Publisher: John Wiley & Sons

ISBN: 1118342658

Category: Technology & Engineering

Page: 456

View: 1486

State-of-the-technology tools for designing, optimizing, and manufacturing new materials Integrated computational materials engineering (ICME) uses computational materials science tools within a holistic system in order to accelerate materials development, improve design optimization, and unify design and manufacturing. Increasingly, ICME is the preferred paradigm for design, development, and manufacturing of structural products. Written by one of the world's leading ICME experts, this text delivers a comprehensive, practical introduction to the field, guiding readers through multiscale materials processing modeling and simulation with easy-to-follow explanations and examples. Following an introductory chapter exploring the core concepts and the various disciplines that have contributed to the development of ICME, the text covers the following important topics with their associated length scale bridging methodologies: Macroscale continuum internal state variable plasticity and damage theory and multistage fatigue Mesoscale analysis: continuum theory methods with discrete features and methods Discrete dislocation dynamics simulations Atomistic modeling methods Electronics structures calculations Next, the author provides three chapters dedicated to detailed case studies, including "From Atoms to Autos: A Redesign of a Cadillac Control Arm," that show how the principles and methods of ICME work in practice. The final chapter examines the future of ICME, forecasting the development of new materials and engineering structures with the help of a cyberinfrastructure that has been recently established. Integrated Computational Materials Engineering (ICME) for Metals is recommended for both students and professionals in engineering and materials science, providing them with new state-of-the-technology tools for selecting, designing, optimizing, and manufacturing new materials. Instructors who adopt this text for coursework can take advantage of PowerPoint lecture notes, a questions and solutions manual, and tutorials to guide students through the models and codes discussed in the text.

Advances in computational materials science II

proceedings of the VII Italian-Swiss Workshop : S. Margherita di Pula, (Cagliari) 19-23 September 1997

Author: Vincenzo Fiorentini,Franco Meloni

Publisher: N.A

ISBN: 9788877941411

Category: Technology & Engineering

Page: 122

View: 2840

Applied Computational Materials Modeling

Theory, Simulation and Experiment

Author: Guillermo Bozzolo,Ronald D. Noebe,Phillip B. Abel

Publisher: Springer Science & Business Media

ISBN: 0387345655

Category: Technology & Engineering

Page: 491

View: 5522

The scope of this book is to identify and emphasize the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. The book provides a more balanced perspective of the role that computational modeling can play in every day research and development efforts. Each chapter describes one or more particular computational tool and how they are best used.

Integrated Computational Materials Engineering:

A Transformational Discipline for Improved Competitiveness and National Security

Author: Committee on Integrated Computational Materials Engineering,National Materials Advisory Board,Division on Engineering and Physical Sciences,National Research Council

Publisher: National Academies Press

ISBN: 0309119995

Category: Technology & Engineering

Page: 152

View: 4812

Integrated computational materials engineering (ICME) is an emerging discipline that can accelerate materials development and unify design and manufacturing. Developing ICME is a grand challenge that could provide significant economic benefit. To help develop a strategy for development of this new technology area, DOE and DoD asked the NRC to explore its benefits and promises, including the benefits of a comprehensive ICME capability; to establish a strategy for development and maintenance of an ICME infrastructure, and to make recommendations about how best to meet these opportunities. This book provides a vision for ICME, a review of case studies and lessons learned, an analysis of technological barriers, and an evaluation of ways to overcome cultural and organizational challenges to develop the discipline.

Tight-binding Approach to Computational Materials Science

Symposium Held December 1-3, 1997, Boston, Massachusetts, U.S.A.

Author: Patrice E. A. Turchi,Antonios Gonis,Luciano Colombo

Publisher: N.A

ISBN: 9781558993969

Category: Science

Page: 542

View: 8449

The tight-binding model is the simplest scheme within a quantum mechanical framework for describing the energetics of materials which are characterized by fairly localized electrons, such as transition metals and their alloys, or by covalent bonding, such as semiconductors and insulators. Modern tight-binding theory provides a conceptual framework for a physical understanding of the structure of materials and relates the full-scale microscopic, quantum-mechanical computation of materials properties with intuitive chemical and physical arguments. This link between ab initio methods and phenomenological concepts allows one to address a wide range of complex materials issues, and at the same time retain the underlying physics responsible for typical materials behavior. This volume brings together researchers working on various aspects of tight-binding theory and on its applications to materials science. More specifically, important inroads are reported in our understanding of first-principles tight-binding methods, the use of tight-binding theory to study the effects of correlations in solids, the development of O(N) methods for electronic structure calculations and molecular dynamics, and parametrization schemes for use with semi-empirical tight-binding methods.