Computational Materials Science Book

Computational Materials Science


  • Author : June Gunn Lee
  • Publisher : CRC Press
  • Release Date : 2016-11-25
  • Genre: Science
  • Pages : 365
  • ISBN 10 : 9781498749756

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Computational Materials Science 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.

Introduction to Computational Materials Science Book

Introduction to Computational Materials Science


  • Author : Richard LeSar
  • Publisher : Cambridge University Press
  • Release Date : 2013-03-28
  • Genre: Technology & Engineering
  • Pages : null
  • ISBN 10 : 9781107328143

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Introduction to Computational Materials Science 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 Book

Computational Materials Science


  • Author : Kaoru Ohno
  • Publisher : Springer
  • Release Date : 2018-04-14
  • Genre: Technology & Engineering
  • Pages : 427
  • ISBN 10 : 9783662565421

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Computational Materials Science 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 Book

Computational Materials Science


  • Author : Dierk Raabe
  • Publisher : Wiley-VCH
  • Release Date : 1998-10-27
  • Genre: Science
  • Pages : 379
  • ISBN 10 : UOM:39015047514164

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Computational Materials Science 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 Science Book

Computational Materials Science


  • Author : A.M. Ovrutsky
  • Publisher : Elsevier
  • Release Date : 2013-11-19
  • Genre: Computers
  • Pages : 388
  • ISBN 10 : 9780124202078

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Computational Materials Science 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

Computational Materials Engineering Book

Computational Materials Engineering


  • Author : Koenraad George Frans Janssens
  • Publisher : Academic Press
  • Release Date : 2010-07-26
  • Genre: Technology & Engineering
  • Pages : 360
  • ISBN 10 : 0080555497

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Computational Materials Engineering 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

Computational Technologies in Materials Science Book

Computational Technologies in Materials Science


  • Author : Shubham Tayal
  • Publisher : CRC Press
  • Release Date : 2021-10-06
  • Genre: Science
  • Pages : 250
  • ISBN 10 : 9781000459746

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Computational Technologies in Materials Science Excerpt :

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.

Topics in Computational Materials Science Book

Topics in Computational Materials Science


  • Author : Ching-yao Fong
  • Publisher : World Scientific
  • Release Date : 1998
  • Genre: Technology & Engineering
  • Pages : 400
  • ISBN 10 : 9810231490

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Topics in Computational Materials Science Excerpt :

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 Book

Computational Materials Science


  • Author : Wofram Hergert
  • Publisher : Springer Science & Business Media
  • Release Date : 2004-04-29
  • Genre: Science
  • Pages : 346
  • ISBN 10 : 3540210512

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Computational Materials Science 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 Discovery Book

Computational Materials Discovery


  • Author : Artem Oganov
  • Publisher : Royal Society of Chemistry
  • Release Date : 2018-10-30
  • Genre: Science
  • Pages : 456
  • ISBN 10 : 9781782629610

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Computational Materials Discovery Excerpt :

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.

Computational and Experimental Approaches in Materials Science and Engineering Book

Computational and Experimental Approaches in Materials Science and Engineering


  • Author : Nenad Mitrovic
  • Publisher : Springer Nature
  • Release Date : 2019-09-24
  • Genre: Technology & Engineering
  • Pages : 500
  • ISBN 10 : 9783030308537

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Computational and Experimental Approaches in Materials Science and Engineering Excerpt :

This proceedings book offers a collection of high-quality, peer-reviewed research papers presented at the International Conference of Experimental and Numerical Investigations and New Technologies (CNNTech2019) held in Zlatibor, Serbia, from 2 to 5 July 2019. Discussing various industrial, engineering and scientific applications of the engineering techniques, it provides researchers from academia and industry with a platform to present their original work and exchange ideas, experiences, information, techniques, applications and innovations in the fields of mechanical engineering, materials science, chemical and process engineering, experimental techniques, numerical methods and new technologies.

Computational Materials Science of Polymers Book

Computational Materials Science of Polymers


  • Author : A. A. Askadskii
  • Publisher : Cambridge Int Science Publishing
  • Release Date : 2003-01-01
  • Genre: Science
  • Pages : 696
  • ISBN 10 : 9781898326625

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Computational Materials Science of Polymers Excerpt :

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 Book

Computational Materials Science


  • Author : June Gunn Lee
  • Publisher : CRC Press
  • Release Date : 2011-09-27
  • Genre: Science
  • Pages : 295
  • ISBN 10 : 9781439897362

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Computational Materials Science 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

Applied Computational Materials Modeling Book

Applied Computational Materials Modeling


  • Author : Guillermo Bozzolo
  • Publisher : Springer Science & Business Media
  • Release Date : 2007-12-19
  • Genre: Technology & Engineering
  • Pages : 491
  • ISBN 10 : 9780387345659

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Applied Computational Materials Modeling Excerpt :

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  Chemistry  and Biochemistry  From Bold Initiatives to the Last Mile Book

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


  • Author : Sadasivan Shankar
  • Publisher : Springer Nature
  • Release Date : 2021-01-25
  • Genre: Technology & Engineering
  • Pages : 1333
  • ISBN 10 : 9783030187781

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

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.