Computational Materials Science
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Computational Materials Science
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Author : June Gunn Lee
language : en
Publisher: CRC Press
Release Date : 2011-09-27
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 2011-09-27 with Science categories.
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
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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.
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 Science categories.
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
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Author : Wofram Hergert
language : en
Publisher:
Release Date : 2014-01-15
Computational Materials Science written by Wofram Hergert and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-01-15 with categories.
Computational Materials Science
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Author : Kaoru Ohno
language : en
Publisher: Springer Science & Business Media
Release Date : 1999-08-18
Computational Materials Science written by Kaoru Ohno 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 1999-08-18 with Science categories.
Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational techniques in materials research, specifically for understanding molecular dynamics.
International Conference On Computational Materials Science
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Author : International Conference on Computational Materials Science
language : en
Publisher:
Release Date : 2008
International Conference On Computational Materials Science written by International Conference on Computational Materials Science and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with categories.
Computational Materials Science
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Author :
language : en
Publisher: Elsevier
Release Date : 2004-03-19
Computational Materials Science written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-03-19 with Science categories.
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
Applied Computational Materials Modeling
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Author : Guillermo Bozzolo
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-12-19
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 2007-12-19 with Technology & Engineering categories.
While it is tempting to label computational materials modeling as an emerging field of research, the truth is that both in nature and foundation, it is just as much an established field as the concepts and techniques that define it. It is the recent enormous growth in computing power and communications that has brought the activity to the forefi-ont, turning it into a possible com ponent of any modem materials research program. Together with its increased role and visibility, there is also a dynamic change in the way computational modeling is perceived in such a vast field as materials science with its wide range of length and time scales. As the pace of materials research accelerates and the need for often inaccessible information continues to grow, the de mands and expectations on existing modeling techniques have progressed that much faster. Primarily because there is no one technique that can provide all the answers at every length and time scale in materials science, excessive expectations of computational materials modeling should be avoided if pos sible. While it is apparent that computational modeling is the most efficient method for dealing with complex systems, it should not be seen as an alter native to traditional experimentation. Instead there is another option, which is perhaps the one that is most likely to become the defining characteristic of computational materials modeling.
Computational Materials Science
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Author : De Hossen
language : en
Publisher: Pergamon
Release Date : 1999-03-01
Computational Materials Science written by De Hossen and has been published by Pergamon this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-03-01 with categories.
Computational Materials Science
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Author : Richard Catlow
language : en
Publisher:
Release Date : 2003
Computational Materials Science written by Richard Catlow and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Materials categories.
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.