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## Computational Materials Science

- Author : June Gunn Lee
- Publisher :Unknown
- Release Date :2011-09-27
- Total pages :302
- ISBN : 9781439897362

**Summary :** 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,A. S Prokhoda,M.S. Rasshchupkyna
- Publisher :Unknown
- Release Date :2013-11-19
- Total pages :388
- ISBN : 9780124202078

**Summary :** 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

## Introduction to Computational Materials Science

- Author : Richard LeSar
- Publisher :Unknown
- Release Date :2013-03-28
- Total pages :414
- ISBN : 9780521845878

**Summary :** 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 : Anonim
- Publisher :Unknown
- Release Date :2004-03-19
- Total pages :472
- ISBN : 0080529631

**Summary :** 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

- Author : Wofram Hergert,Arthur Ernst,Markus Däne
- Publisher :Unknown
- Release Date :2004-04-29
- Total pages :320
- ISBN : 3540210512

**Summary :** 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 : Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe
- Publisher :Unknown
- Release Date :2018-04-14
- Total pages :427
- ISBN : 9783662565421

**Summary :** 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 : June Gunn Lee
- Publisher :Unknown
- Release Date :2016-11-25
- Total pages :351
- ISBN : 9781498749756

**Summary :** 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 : Dierk Raabe
- Publisher :Unknown
- Release Date :1998-10-27
- Total pages :379
- ISBN : UOM:39015047514164

**Summary :** 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.

## Topics in Computational Materials Science

- Author : Ching-yao Fong
- Publisher :Unknown
- Release Date :1998
- Total pages :382
- ISBN : 9810231490

**Summary :** 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 of Polymers

- Author : A. A. Askadskii
- Publisher :Unknown
- Release Date :2003-01-01
- Total pages :696
- ISBN : 9781898326625

**Summary :** 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 Engineering

- Author : Maciej Pietrzyk,Lukasz Madej,Lukasz Rauch,Danuta Szeliga
- Publisher :Unknown
- Release Date :2015-07-14
- Total pages :376
- ISBN : 9780124167247

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

## Computational Materials Science

- Author : Richard Catlow,Eugene Kotomin
- Publisher :Unknown
- Release Date :2003
- Total pages :419
- ISBN : 1586033352

**Summary :**

## Computational Materials Engineering

- Author : Koenraad George Frans Janssens,Dierk Raabe,Ernest Kozeschnik,Mark A Miodownik,Britta Nestler
- Publisher :Unknown
- Release Date :2010-07-26
- Total pages :360
- ISBN : 0080555497

**Summary :** 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: Surfaces, Interfaces, Crystallization

- Author : A. M. Ovrutsky,A. S. Prokhoda,M. S. Rasshchupkyna
- Publisher :Unknown
- Release Date :2017-11-13
- Total pages :390
- ISBN : 0128102470

**Summary :** 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 Discovery

- Author : Artem Oganov,Gabriele Saleh,Alexander Kvashnin
- Publisher :Unknown
- Release Date :2018-10-30
- Total pages :456
- ISBN : 9781782629610

**Summary :** New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering different computational methodologies as well as specific applications of materials design. The book starts by illustrating how and why first-principle calculations have gained importance in the process of materials discovery. The book is then split into three sections, the first exploring different approaches and ideas including crystal structure prediction from evolutionary approaches, data mining methods and applications of machine learning. Section two then looks at examples of designing specific functional materials with special technological relevance for example photovoltaic materials, superconducting materials, topological insulators and thermoelectric materials. The final section considers recent developments in creating low-dimensional materials. With contributions from pioneers and leaders in the field, this unique and timely book provides a convenient entry point for graduate students, researchers and industrial scientists on both the methodologies and applications of the computational design of materials.

## Multiscale Paradigms in Integrated Computational Materials Science and Engineering

- Author : Pierre Deymier,Keith Runge,Krishna Muralidharan
- Publisher :Unknown
- Release Date :2015-11-25
- Total pages :300
- ISBN : 9783319245294

**Summary :** 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 Methods in Catalysis and Materials Science

- Author : Rutger A. van Santen,Philippe Sautet
- Publisher :Unknown
- Release Date :2015-11-19
- Total pages :472
- ISBN : 9783527802661

**Summary :** 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.

## Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

- Author : Sadasivan Shankar,Richard Muller,Thom Dunning,Guan Hua Chen
- Publisher :Unknown
- Release Date :2021-01-26
- Total pages :1343
- ISBN : 3030187772

**Summary :** 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 Design

- Author : Tetsuya Saito
- Publisher :Unknown
- Release Date :2013-04-17
- Total pages :300
- ISBN : 9783662039236

**Summary :** This book consists of ten chapters which outline a wide range of technologies from first-principle calculations to continuum mechanics, with applications to materials design and development. Written with a clear exposition, this book will be invaluable for engineers who want to learn about the modern technologies and techniques utilized in materials design.

## Integrated Computational Materials Engineering (ICME) for Metals

- Author : Mark F. Horstemeyer
- Publisher :Unknown
- Release Date :2012-07-23
- Total pages :430
- ISBN : 9781118022528

**Summary :** 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.

## Integrated Computational Materials Engineering (ICME) for Metals

- Author : Mark F. Horstemeyer
- Publisher :Unknown
- Release Date :2012-06-07
- Total pages :456
- ISBN : 9781118342657

**Summary :** 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.