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Computational Materials Science

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Computational Materials Science

Computational Materials Science Book
Author : Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe
Publisher : Springer
Release : 2018-04-14
ISBN : 3662565420
Language : En, Es, Fr & De

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Book Description :

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.

Topics in Computational Materials Science

Topics in Computational Materials Science Book
Author : Ching-yao Fong
Publisher : World Scientific
Release : 1998
ISBN : 9789810231491
Language : En, Es, Fr & De

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Book Description :

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

Computational Materials Science Book
Author : Anonim
Publisher : Elsevier
Release : 2004-03-19
ISBN : 9780080529639
Language : En, Es, Fr & De

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Book Description :

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

Computational Materials Science Book
Author : Richard Catlow,Eugene Kotomin
Publisher : IOS Press
Release : 2003
ISBN : 9781586033354
Language : En, Es, Fr & De

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Book Description :

Download Computational Materials Science book written by Richard Catlow,Eugene Kotomin, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Computational Materials Science

Computational Materials Science Book
Author : Wofram Hergert,Arthur Ernst,Markus Däne
Publisher : Springer Science & Business Media
Release : 2004-04-29
ISBN : 9783540210511
Language : En, Es, Fr & De

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Book Description :

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

Computational Materials Science Book
Author : June Gunn Lee
Publisher : CRC Press
Release : 2016-11-25
ISBN : 1498749755
Language : En, Es, Fr & De

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Book Description :

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.

Introduction to Computational Materials Science

Introduction to Computational Materials Science Book
Author : Richard LeSar
Publisher : Cambridge University Press
Release : 2013-03-28
ISBN : 0521845874
Language : En, Es, Fr & De

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Book Description :

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

Computational Materials Science Book
Author : A.M. Ovrutsky,A. S Prokhoda,M.S. Rasshchupkyna
Publisher : Elsevier
Release : 2013-11-19
ISBN : 0124202071
Language : En, Es, Fr & De

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Book Description :

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

Computational Materials Science

Computational Materials Science Book
Author : Dierk Raabe
Publisher : Wiley-VCH
Release : 1998-10-27
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

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

Computational Materials Science Book
Author : C. R. A. Catlow,Richard Catlow,Charles Richard Arthur Catlow,Evgeniĭ Alekseevich Kotomin,Eugene Kotomin
Publisher : NATO Science Series: Computer & Systems Sciences
Release : 2003
ISBN : 9781586033354
Language : En, Es, Fr & De

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Book Description :

This text gives a survey of the fundamental methodologies of computational materials science and an illustrative range of contemporary applications. The focus is on inorganic (especially oxide) materials and semiconductors where there have been many important developments.

Computational Materials Science of Polymers

Computational Materials Science of Polymers Book
Author : A. A. Askadskii
Publisher : Cambridge Int Science Publishing
Release : 2003-01-01
ISBN : 1898326622
Language : En, Es, Fr & De

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Book Description :

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.

Computational Materials Science

Computational Materials Science Book
Author : Feng Xiong
Publisher : Trans Tech Publications Ltd
Release : 2011-07-04
ISBN : 3038136115
Language : En, Es, Fr & De

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Book Description :

The goal of this collection was to gather together up-to-date knowledge from researchers in academia and industry, as well as end-uses, and also give them the opportunity to share ideas, problems and solutions related to the divers aspects of Computational Materials Science, Mechanical, Industrial and Manufacturing Engineering. The result is an up-to-date survey which should be essential reading for those interested in thesetopics. Volume is indexed by Thomson Reuters CPCI-S (WoS).

Computational Materials Science Theory and Applications

Computational Materials Science  Theory and Applications Book
Author : Lily Chen
Publisher : Willford Press
Release : 2018-02-19
ISBN : 9781682854266
Language : En, Es, Fr & De

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Book Description :

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.

Multiscale Paradigms in Integrated Computational Materials Science and Engineering

Multiscale Paradigms in Integrated Computational Materials Science and Engineering Book
Author : Pierre Deymier,Keith Runge,Krishna Muralidharan
Publisher : Springer
Release : 2015-11-25
ISBN : 3319245295
Language : En, Es, Fr & De

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Book Description :

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.

Tight binding Approach to Computational Materials Science

Tight binding Approach to Computational Materials Science Book
Author : Patrice E. A. Turchi,Antonios Gonis,Luciano Colombo
Publisher : Unknown
Release : 1998
ISBN : 9781558993969
Language : En, Es, Fr & De

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Book Description :

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.

Integrated Computational Materials Engineering ICME for Metals

Integrated Computational Materials Engineering  ICME  for Metals Book
Author : Mark F. Horstemeyer
Publisher : John Wiley & Sons
Release : 2012-06-07
ISBN : 1118342658
Language : En, Es, Fr & De

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Book Description :

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 Materials Science for Materials Under Extremes

Computational Materials Science for Materials Under Extremes Book
Author : Anonim
Publisher : Unknown
Release : 2014
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Computational Materials Science for Materials Under Extremes book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Computational Materials Science on the Internet

Computational Materials Science on the Internet Book
Author : E. J. Garboczi
Publisher : Unknown
Release : 1997
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Computational Materials Science on the Internet book written by E. J. Garboczi, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Applied Computational Materials Modeling

Applied Computational Materials Modeling Book
Author : Guillermo Bozzolo,Ronald D. Noebe,Phillip B. Abel
Publisher : Springer Science & Business Media
Release : 2007-12-19
ISBN : 0387345655
Language : En, Es, Fr & De

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Book Description :

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.