Computational Materials Science

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Introduction To Computational Materials Science

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Author : Richard LeSar
language : en
Publisher: Cambridge University Press
Release Date : 2013-03-28

Introduction To Computational Materials Science written by Richard LeSar and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-28 with Technology & Engineering categories.

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 Engineering

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Author : Koenraad George Frans Janssens
language : en
Publisher: Academic Press
Release Date : 2010-07-26

Computational Materials Engineering written by Koenraad George Frans Janssens and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-07-26 with Technology & Engineering categories.

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

Topics In Computational Materials Science

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Author : Ching-yao Fong
language : en
Publisher: World Scientific
Release Date : 1998

Topics In Computational Materials Science written by Ching-yao Fong and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Technology & Engineering categories.

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 Technologies In Materials Science

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Author : Shubham Tayal
language : en
Publisher: CRC Press
Release Date : 2021-10-06

Computational Technologies In Materials Science written by Shubham Tayal and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-06 with Science categories.

Advanced materials are essential for economic security and human well-being, with applications in industries aimed at addressing challenges in clean energy, national security, and human welfare. Yet, it can take years to move a material to the market after its initial discovery. Computational techniques have accelerated the exploration and development of materials, offering the chance to move new materials to the market quickly. Computational Technologies in Materials Science addresses topics related to AI, machine learning, deep learning, and cloud computing in materials science. It explores characterization and fabrication of materials, machine-learning-based models, and computational intelligence for the synthesis and identification of materials. This book • Covers material testing and development using computational intelligence • Highlights the technologies to integrate computational intelligence and materials science • 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 materials. This book encourages material researchers and academics to develop novel theories and sustainable computational techniques and explores the potential for computational intelligence to replace traditional materials research.

Computational Materials Science Of Polymers

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Author : Andreĭ Aleksandrovich Askadskiĭ
language : en
Publisher: Cambridge Int Science Publishing
Release Date : 2003

Computational Materials Science Of Polymers written by Andreĭ Aleksandrovich Askadskiĭ and has been published by Cambridge Int Science Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Technology & Engineering categories.

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 Chemistry And Biochemistry From Bold Initiatives To The Last Mile

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Author : Sadasivan Shankar
language : en
Publisher: Springer Nature
Release Date : 2021-01-25

Computational Materials Chemistry And Biochemistry From Bold Initiatives To The Last Mile written by Sadasivan Shankar and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-01-25 with Technology & Engineering categories.

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.

Integrated Computational Materials Engineering Icme For Metals

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Author : Mark F. Horstemeyer
language : en
Publisher: John Wiley & Sons
Release Date : 2012-06-07

Integrated Computational Materials Engineering Icme For Metals written by Mark F. Horstemeyer and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-07 with Technology & Engineering categories.

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.

Applied Computational Materials Modeling

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Author : Guillermo Bozzolo
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-10-12

Applied Computational Materials Modeling written by Guillermo Bozzolo and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-12 with Computers categories.

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.

Computational Materials Science

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Author : June Gunn Lee
language : en
Publisher: CRC Press
Release Date : 2016-11-25

Computational Materials Science written by June Gunn Lee and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-11-25 with Science categories.

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 Chemistry Of Solid State Materials

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Author : Richard Dronskowski
language : en
Publisher: John Wiley & Sons
Release Date : 2008-01-08

Computational Chemistry Of Solid State Materials written by Richard Dronskowski and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-01-08 with Science categories.

This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.