Computational Materials Engineering

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Computational Materials Engineering

Koenraad George Frans Janssens,Dierk Raabe,Ernest Kozeschnik,Mark A Miodownik,Britta Nestler
Computational Materials Engineering Book PDF

Author : Koenraad George Frans Janssens,Dierk Raabe,Ernest Kozeschnik,Mark A Miodownik,Britta Nestler
Publisher : Academic Press
Page : 360 pages
File Size : 48,7 Mb
Release : 2010-07-26
Category : Technology & Engineering
ISBN : 0080555497

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Computational Materials Engineering by Koenraad George Frans Janssens,Dierk Raabe,Ernest Kozeschnik,Mark A Miodownik,Britta Nestler Pdf

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 Science

Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe
Computational Materials Science Book PDF

Author : Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe
Publisher : Springer
Page : 427 pages
File Size : 50,8 Mb
Release : 2018-04-14
Category : Technology & Engineering
ISBN : 9783662565421

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Computational Materials Science by Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe Pdf

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.

Integrated Computational Materials Engineering (ICME) for Metals

Mark F. Horstemeyer
Integrated Computational Materials Engineering ICME for Metals Book PDF

Author : Mark F. Horstemeyer
Publisher : John Wiley & Sons
Page : 474 pages
File Size : 44,6 Mb
Release : 2012-06-07
Category : Technology & Engineering
ISBN : 9781118342657

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Integrated Computational Materials Engineering (ICME) for Metals by Mark F. Horstemeyer Pdf

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.

Introduction to Computational Materials Science

Richard LeSar
Introduction to Computational Materials Science Book PDF

Author : Richard LeSar
Publisher : Cambridge University Press
Page : 128 pages
File Size : 40,6 Mb
Release : 2013-03-28
Category : Technology & Engineering
ISBN : 9781107328143

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Introduction to Computational Materials Science by Richard LeSar Pdf

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.

Integrated Computational Materials Engineering

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

Author : National Research Council,Division on Engineering and Physical Sciences,National Materials Advisory Board,Committee on Integrated Computational Materials Engineering
Publisher : National Academies Press
Page : 152 pages
File Size : 41,8 Mb
Release : 2008-10-24
Category : Technology & Engineering
ISBN : 9780309119993

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

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.

Computational Materials Science

June Gunn Lee
Computational Materials Science Book PDF

Author : June Gunn Lee
Publisher : CRC Press
Page : 376 pages
File Size : 42,6 Mb
Release : 2016-11-25
Category : Science
ISBN : 9781000005233

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Computational Materials Science by June Gunn Lee Pdf

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

Dierk Raabe
Computational Materials Science Book PDF

Author : Dierk Raabe
Publisher : Wiley-VCH
Page : 408 pages
File Size : 45,5 Mb
Release : 1998-10-27
Category : Computers
ISBN : UOM:39015047514164

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Computational Materials Science by Dierk Raabe Pdf

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.

Integrated Computational Materials Engineering (ICME) for Metals

Mark F. Horstemeyer
Integrated Computational Materials Engineering ICME for Metals Book PDF

Author : Mark F. Horstemeyer
Publisher : John Wiley & Sons
Page : 688 pages
File Size : 41,6 Mb
Release : 2018-03-01
Category : Technology & Engineering
ISBN : 9781119018384

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Integrated Computational Materials Engineering (ICME) for Metals by Mark F. Horstemeyer Pdf

Focuses entirely on demystifying the field and subject of ICME and provides step-by-step guidance on its industrial application via case studies This highly-anticipated follow-up to Mark F. Horstemeyer’s pedagogical book on Integrated Computational Materials Engineering (ICME) concepts includes engineering practice case studies related to the analysis, design, and use of structural metal alloys. A welcome supplement to the first book—which includes the theory and methods required for teaching the subject in the classroom—Integrated Computational Materials Engineering (ICME) For Metals: Concepts and Case Studies focuses on engineering applications that have occurred in industries demonstrating the ICME methodologies, and aims to catalyze industrial diffusion of ICME technologies throughout the world. The recent confluence of smaller desktop computers with enhanced computing power coupled with the emergence of physically-based material models has created the clear trend for modeling and simulation in product design, which helped create a need to integrate more knowledge into materials processing and product performance. Integrated Computational Materials Engineering (ICME) For Metals: Case Studies educates those seeking that knowledge with chapters covering: Body Centered Cubic Materials; Designing An Interatomic Potential For Fe-C Alloys; Phase-Field Crystal Modeling; Simulating Dislocation Plasticity in BCC Metals by Integrating Fundamental Concepts with Macroscale Models; Steel Powder Metal Modeling; Hexagonal Close Packed Materials; Multiscale Modeling of Pure Nickel; Predicting Constitutive Equations for Materials Design; and more. Presents case studies that connect modeling and simulation for different materials' processing methods for metal alloys Demonstrates several practical engineering problems to encourage industry to employ ICME ideas Introduces a new simulation-based design paradigm Provides web access to microstructure-sensitive models and experimental database Integrated Computational Materials Engineering (ICME) For Metals: Case Studies is a must-have book for researchers and industry professionals aiming to comprehend and employ ICME in the design and development of new materials.

Computational Materials Engineering

Maciej Pietrzyk,Lukasz Madej,Lukasz Rauch,Danuta Szeliga
Computational Materials Engineering Book PDF

Author : Maciej Pietrzyk,Lukasz Madej,Lukasz Rauch,Danuta Szeliga
Publisher : Butterworth-Heinemann
Page : 376 pages
File Size : 53,7 Mb
Release : 2015-07-14
Category : Technology & Engineering
ISBN : 9780124167247

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Computational Materials Engineering by Maciej Pietrzyk,Lukasz Madej,Lukasz Rauch,Danuta Szeliga Pdf

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

Integrated Computational Materials Engineering (ICME)

Somnath Ghosh,Christopher Woodward,Craig Przybyla
Integrated Computational Materials Engineering ICME Book PDF

Author : Somnath Ghosh,Christopher Woodward,Craig Przybyla
Publisher : Springer Nature
Page : 416 pages
File Size : 55,8 Mb
Release : 2020-03-20
Category : Technology & Engineering
ISBN : 9783030405625

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Integrated Computational Materials Engineering (ICME) by Somnath Ghosh,Christopher Woodward,Craig Przybyla Pdf

​This book introduces research advances in Integrated Computational Materials Engineering (ICME) that have taken place under the aegis of the AFOSR/AFRL sponsored Center of Excellence on Integrated Materials Modeling (CEIMM) at Johns Hopkins University. Its author team consists of leading researchers in ICME from prominent academic institutions and the Air Force Research Laboratory. The book examines state-of-the-art advances in physics-based, multi-scale, computational-experimental methods and models for structural materials like polymer-matrix composites and metallic alloys. The book emphasizes Ni-based superalloys and epoxy matrix carbon-fiber composites and encompasses atomistic scales, meso-scales of coarse-grained models and discrete dislocations, and micro-scales of poly-phase and polycrystalline microstructures. Other critical phenomena investigated include the relationship between microstructural morphology, crystallography, and mechanisms to the material response at different scales; methods of identifying representative volume elements using microstructure and material characterization, and robust deterministic and probabilistic modeling of deformation and damage. Encompassing a slate of topics that enable readers to comprehend and approach ICME-related issues involved in predicting material performance and failure, the book is ideal for mechanical, civil, and aerospace engineers, and materials scientists, in in academic, government, and industrial laboratories.

Topics in Computational Materials Science

Ching-yao Fong
Topics in Computational Materials Science Book PDF

Author : Ching-yao Fong
Publisher : World Scientific
Page : 400 pages
File Size : 47,5 Mb
Release : 1998
Category : Technology & Engineering
ISBN : 9810231490

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Topics in Computational Materials Science by Ching-yao Fong Pdf

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

June Gunn Lee
Computational Materials Science Book PDF

Author : June Gunn Lee
Publisher : CRC Press
Page : 295 pages
File Size : 49,6 Mb
Release : 2011-09-27
Category : Science
ISBN : 9781439897362

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Computational Materials Science by June Gunn Lee Pdf

Computational Materials Science: An Introduction covers the essentials of computational science and explains how computational tools and techniques work to help solve materials science problems. The book focuses on two levels of a materials system: the electronic structure level of nuclei and electrons and the atomistic/molecular level. It presents

Computational Quantum Mechanics for Materials Engineers

Levente Vitos
Computational Quantum Mechanics for Materials Engineers Book PDF

Author : Levente Vitos
Publisher : Springer Science & Business Media
Page : 237 pages
File Size : 52,7 Mb
Release : 2007-08-10
Category : Technology & Engineering
ISBN : 9781846289514

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Computational Quantum Mechanics for Materials Engineers by Levente Vitos Pdf

This is the only book to cover the most recent developments in applied quantum theory and their use in modeling materials properties. It describes new approaches to modeling disordered alloys and focuses on those approaches that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques. In doing so, it establishes a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates.

Computational Materials Science

June Gunn Lee
Computational Materials Science Book PDF

Author : June Gunn Lee
Publisher : CRC Press
Page : 365 pages
File Size : 46,6 Mb
Release : 2016-11-25
Category : Science
ISBN : 9781498749756

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Computational Materials Science by June Gunn Lee Pdf

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

Wofram Hergert,Arthur Ernst,Markus Däne
Computational Materials Science Book PDF

Author : Wofram Hergert,Arthur Ernst,Markus Däne
Publisher : Springer Science & Business Media
Page : 346 pages
File Size : 52,9 Mb
Release : 2004-04-29
Category : Science
ISBN : 3540210512

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Computational Materials Science by Wofram Hergert,Arthur Ernst,Markus Däne Pdf

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.