Introduction To Computational Materials Science

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Introduction to Computational Materials Science

Author : Richard LeSar
Publisher : Cambridge University Press
ISBN 13 : 1107328144
Total Pages : pages
Book Rating : 4.1/5 (73 download)

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Book Synopsis Introduction to Computational Materials Science by : Richard LeSar

Download or read book Introduction to Computational Materials Science written by Richard LeSar and published by Cambridge University Press. This book was released on 2013-03-28 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Materials Science

Author : June Gunn Lee
Publisher : CRC Press
ISBN 13 : 1000005232
Total Pages : 376 pages
Book Rating : 4.0/5 ( download)

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Book Synopsis Computational Materials Science by : June Gunn Lee

Download or read book Computational Materials Science written by June Gunn Lee and published by CRC Press. This book was released on 2016-11-25 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : Kaoru Ohno
Publisher : Springer
ISBN 13 : 3662565420
Total Pages : 427 pages
Book Rating : 4.6/5 (625 download)

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Book Synopsis Computational Materials Science by : Kaoru Ohno

Download or read book Computational Materials Science written by Kaoru Ohno and published by Springer. This book was released on 2018-04-14 with total page 427 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : Dierk Raabe
Publisher : Wiley-VCH
ISBN 13 :
Total Pages : 408 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Computational Materials Science by : Dierk Raabe

Download or read book Computational Materials Science written by Dierk Raabe and published by Wiley-VCH. This book was released on 1998-10-27 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Engineering

Author : Koenraad George Frans Janssens
Publisher : Academic Press
ISBN 13 : 9780080555492
Total Pages : 360 pages
Book Rating : 4.5/5 (554 download)

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Book Synopsis Computational Materials Engineering by : Koenraad George Frans Janssens

Download or read book Computational Materials Engineering written by Koenraad George Frans Janssens and published by Academic Press. This book was released on 2010-07-26 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Introduction to Computational Science

Author : Angela B. Shiflet
Publisher : Princeton University Press
ISBN 13 : 140085055X
Total Pages : 856 pages
Book Rating : 4.4/5 (8 download)

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Book Synopsis Introduction to Computational Science by : Angela B. Shiflet

Download or read book Introduction to Computational Science written by Angela B. Shiflet and published by Princeton University Press. This book was released on 2014-03-30 with total page 856 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational science is an exciting new field at the intersection of the sciences, computer science, and mathematics because much scientific investigation now involves computing as well as theory and experiment. This textbook provides students with a versatile and accessible introduction to the subject. It assumes only a background in high school algebra, enables instructors to follow tailored pathways through the material, and is the only textbook of its kind designed specifically for an introductory course in the computational science and engineering curriculum. While the text itself is generic, an accompanying website offers tutorials and files in a variety of software packages. This fully updated and expanded edition features two new chapters on agent-based simulations and modeling with matrices, ten new project modules, and an additional module on diffusion. Besides increased treatment of high-performance computing and its applications, the book also includes additional quick review questions with answers, exercises, and individual and team projects. The only introductory textbook of its kind—now fully updated and expanded Features two new chapters on agent-based simulations and modeling with matrices Increased coverage of high-performance computing and its applications Includes additional modules, review questions, exercises, and projects An online instructor's manual with exercise answers, selected project solutions, and a test bank and solutions (available only to professors) An online illustration package is available to professors

Computational Materials Science

Author : Wofram Hergert
Publisher : Springer Science & Business Media
ISBN 13 : 9783540210511
Total Pages : 346 pages
Book Rating : 4.2/5 (15 download)

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Book Synopsis Computational Materials Science by : Wofram Hergert

Download or read book Computational Materials Science written by Wofram Hergert and published by Springer Science & Business Media. This book was released on 2004-04-29 with total page 346 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : June Gunn Lee
Publisher : CRC Press
ISBN 13 : 1498749755
Total Pages : 365 pages
Book Rating : 4.4/5 (987 download)

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Book Synopsis Computational Materials Science by : June Gunn Lee

Download or read book Computational Materials Science written by June Gunn Lee and published by CRC Press. This book was released on 2016-11-25 with total page 365 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Methods in Catalysis and Materials Science

Author : Rutger A. van Santen
Publisher : John Wiley & Sons
ISBN 13 : 3527802665
Total Pages : 472 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Computational Methods in Catalysis and Materials Science by : Rutger A. van Santen

Download or read book Computational Methods in Catalysis and Materials Science written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2015-11-19 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Introduction to Computational Materials Science

Author : Richard LeSar
Publisher :
ISBN 13 : 9781107336247
Total Pages : 430 pages
Book Rating : 4.3/5 (362 download)

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Book Synopsis Introduction to Computational Materials Science by : Richard LeSar

Download or read book Introduction to Computational Materials Science written by Richard LeSar and published by . This book was released on 2013 with total page 430 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : June Gunn Lee
Publisher : CRC Press
ISBN 13 : 1439897360
Total Pages : 295 pages
Book Rating : 4.4/5 (398 download)

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Book Synopsis Computational Materials Science by : June Gunn Lee

Download or read book Computational Materials Science written by June Gunn Lee and published by CRC Press. This book was released on 2011-09-27 with total page 295 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Materials Science

Author : A.M. Ovrutsky
Publisher : Elsevier
ISBN 13 : 0124202071
Total Pages : 388 pages
Book Rating : 4.1/5 (242 download)

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Book Synopsis Computational Materials Science by : A.M. Ovrutsky

Download or read book Computational Materials Science written by A.M. Ovrutsky and published by Elsevier. This book was released on 2013-11-19 with total page 388 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Integrated Computational Materials Engineering (ICME) for Metals

Author : Mark F. Horstemeyer
Publisher : John Wiley & Sons
ISBN 13 : 1118342658
Total Pages : 474 pages
Book Rating : 4.1/5 (183 download)

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Book Synopsis Integrated Computational Materials Engineering (ICME) for Metals by : Mark F. Horstemeyer

Download or read book Integrated Computational Materials Engineering (ICME) for Metals written by Mark F. Horstemeyer and published by John Wiley & Sons. This book was released on 2012-06-07 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Approaches to Energy Materials

Author : Richard Catlow
Publisher : John Wiley & Sons
ISBN 13 : 1118551443
Total Pages : 423 pages
Book Rating : 4.1/5 (185 download)

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Book Synopsis Computational Approaches to Energy Materials by : Richard Catlow

Download or read book Computational Approaches to Energy Materials written by Richard Catlow and published by John Wiley & Sons. This book was released on 2013-04-03 with total page 423 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process. Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the development and optimization of energy materials, outlining their strengths, limitations, and future applications. The review of techniques includes current methodologies based on electronic structure, interatomic potential and hybrid methods. The methodological components are integrated into a comprehensive survey of applications, addressing the major themes in energy research. Topics covered include: • Introduction to computational methods and approaches • Modelling materials for energy generation applications: solar energy and nuclear energy • Modelling materials for storage applications: batteries and hydrogen • Modelling materials for energy conversion applications: fuel cells, heterogeneous catalysis and solid-state lighting • Nanostructures for energy applications This full colour text is an accessible introduction for newcomers to the field, and a valuable reference source for experienced researchers working on computational techniques and their application to energy materials.

Computational Technologies in Materials Science

Author : Shubham Tayal
Publisher : CRC Press
ISBN 13 : 1000459748
Total Pages : 251 pages
Book Rating : 4.0/5 (4 download)

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Book Synopsis Computational Technologies in Materials Science by : Shubham Tayal

Download or read book Computational Technologies in Materials Science written by Shubham Tayal and published by CRC Press. This book was released on 2021-10-06 with total page 251 pages. Available in PDF, EPUB and Kindle. Book excerpt: • Covers material testing and development using computational intelligence • Highlights the technologies to integrate computational intelligence and materials sciences • Discusses how computational tools can generate new materials with advanced applications • Details case studies and detailed applications • Investigates challenges in developing and using computational intelligence in materials science • Analyzes historic changes that are taking place in designing of materials

A Survey of Computational Physics

Author : Rubin H. Landau
Publisher : Princeton University Press
ISBN 13 : 1400841186
Total Pages : 688 pages
Book Rating : 4.4/5 (8 download)

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Book Synopsis A Survey of Computational Physics by : Rubin H. Landau

Download or read book A Survey of Computational Physics written by Rubin H. Landau and published by Princeton University Press. This book was released on 2011-10-30 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational physics is a rapidly growing subfield of computational science, in large part because computers can solve previously intractable problems or simulate natural processes that do not have analytic solutions. The next step beyond Landau's First Course in Scientific Computing and a follow-up to Landau and Páez's Computational Physics, this text presents a broad survey of key topics in computational physics for advanced undergraduates and beginning graduate students, including new discussions of visualization tools, wavelet analysis, molecular dynamics, and computational fluid dynamics. By treating science, applied mathematics, and computer science together, the book reveals how this knowledge base can be applied to a wider range of real-world problems than computational physics texts normally address. Designed for a one- or two-semester course, A Survey of Computational Physics will also interest anyone who wants a reference on or practical experience in the basics of computational physics. Accessible to advanced undergraduates Real-world problem-solving approach Java codes and applets integrated with text Companion Web site includes videos of lectures

Computational Materials Engineering

Author : Maciej Pietrzyk
Publisher : Butterworth-Heinemann
ISBN 13 : 0124167241
Total Pages : 376 pages
Book Rating : 4.1/5 (241 download)

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Book Synopsis Computational Materials Engineering by : Maciej Pietrzyk

Download or read book Computational Materials Engineering written by Maciej Pietrzyk and published by Butterworth-Heinemann. This book was released on 2015-07-14 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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