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Computational Materials Science

Computational Materials Science Book
Author : June Gunn Lee
Publisher : CRC Press
Release : 2011-09-27
ISBN : 1439897360
Language : En, Es, Fr & De

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Book Description :

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

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 : 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.

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.

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.

Computational Materials Science Surfaces Interfaces Crystallization

Computational Materials Science  Surfaces  Interfaces  Crystallization Book
Author : A. M. Ovrutsky,A. S. Prokhoda,M. S. Rasshchupkyna
Publisher : Elsevier
Release : 2017-11-13
ISBN : 9780128102473
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 coursesComputer programs available to supplement examplesPresents several new methods of computational materials science and clearly summarizes previous methods and results

Computational Materials Science

Computational Materials Science Book
Author : Gerhard Kahl
Publisher : Unknown
Release : 2011
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

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

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

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 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 Chemistry and Biochemistry From Bold Initiatives to the Last Mile

Computational Materials  Chemistry  and Biochemistry  From Bold Initiatives to the Last Mile Book
Author : Sadasivan Shankar,Richard Muller,Thom Dunning,Guan Hua Chen
Publisher : Springer
Release : 2021-01-26
ISBN : 9783030187774
Language : En, Es, Fr & De

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Book Description :

This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

Computational Materials Science

Computational Materials Science Book
Author : De Hossen,Vitek
Publisher : Pergamon
Release : 1999-03-01
ISBN : 9780080421308
Language : En, Es, Fr & De

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Book Description :

Download Computational Materials Science book written by De Hossen,Vitek, 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 : 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

Bayesian Optimization for Materials Science

Bayesian Optimization for Materials Science Book
Author : Daniel Packwood
Publisher : Springer
Release : 2017-10-04
ISBN : 9811067813
Language : En, Es, Fr & De

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Book Description :

This book provides a short and concise introduction to Bayesian optimization specifically for experimental and computational materials scientists. After explaining the basic idea behind Bayesian optimization and some applications to materials science in Chapter 1, the mathematical theory of Bayesian optimization is outlined in Chapter 2. Finally, Chapter 3 discusses an application of Bayesian optimization to a complicated structure optimization problem in computational surface science.Bayesian optimization is a promising global optimization technique that originates in the field of machine learning and is starting to gain attention in materials science. For the purpose of materials design, Bayesian optimization can be used to predict new materials with novel properties without extensive screening of candidate materials. For the purpose of computational materials science, Bayesian optimization can be incorporated into first-principles calculations to perform efficient, global structure optimizations. While research in these directions has been reported in high-profile journals, until now there has been no textbook aimed specifically at materials scientists who wish to incorporate Bayesian optimization into their own research. This book will be accessible to researchers and students in materials science who have a basic background in calculus and linear algebra.

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.

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.

Recent Advances in Computational Materials Science

Recent Advances in Computational Materials Science Book
Author : Yoshiyuki Kawazoe,Materials Research Society of Japan
Publisher : Unknown
Release : 2005
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Recent Advances in Computational Materials Science book written by Yoshiyuki Kawazoe,Materials Research Society of Japan, 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 Dane
Publisher : Unknown
Release : 2014-01-15
ISBN : 9783662144350
Language : En, Es, Fr & De

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Book Description :

Download Computational Materials Science book written by Wofram Hergert,Arthur Ernst,Markus Dane, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.