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Atomic Scale Calculations In Materials Science
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Book Synopsis Atomic Scale Calculations in Materials Science by : J. Tersoff
Download or read book Atomic Scale Calculations in Materials Science written by J. Tersoff and published by . This book was released on 1989 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: Methods. Electronic structure. Structural properties and phonons. Point and line defects. Interfaces and surfaces.
Book Synopsis Atomic-Scale Modelling of Electrochemical Systems by : Marko M. Melander
Download or read book Atomic-Scale Modelling of Electrochemical Systems written by Marko M. Melander and published by John Wiley & Sons. This book was released on 2021-09-09 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.
Book Synopsis Atomic Scale Calculations of Structure in Materials: Volume 193 by : Murray S. Daw
Download or read book Atomic Scale Calculations of Structure in Materials: Volume 193 written by Murray S. Daw and published by Mrs Proceedings. This book was released on 1990-09-28 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: The MRS Symposium Proceeding series is an internationally recognised reference suitable for researchers and practitioners.
Book Synopsis Mathematical Research in Materials Science by : National Research Council
Download or read book Mathematical Research in Materials Science written by National Research Council and published by National Academies Press. This book was released on 1993-02-01 with total page 142 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes fruitful past collaborations between the mathematical and materials sciences and indicates future challenges. It seeks both to encourage mathematical sciences research that will complement vital research in materials science and to raise awareness of the value of quantitative methods. The volume encourages both communities to increase cross-disciplinary collaborations, emphasizing that each has much to gain from such an increase, and it presents recommendations for facilitating such work. This book is written for both mathematical and materials science researchers interested in advancing research at this interface; for federal and state agency representatives interested in encouraging such collaborations; and for anyone wanting information on how such cross-disciplinary, collaborative efforts can be accomplished successfully.
Book Synopsis Computer Simulation in Materials Science by : M. Meyer
Download or read book Computer Simulation in Materials Science written by M. Meyer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume collects the contributions! to the NATO Advanced Study Institute (ASI) held in Aussois (France) by March 25 - April 5, 1991. This NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Introductory lectures have been devoted to classical simulations with special reference to recent technical improvements, in view of their application to complex systems (glasses, molecular systems . . . ). Several other lectures and seminars focused on the methods of elaboration of interatomic potentials and to a critical presentation of quantum simulation techniques. On the other hand, seminars and poster sessions offered the opportunity to discuss the results of a great variety of simulation studies dealing with materials and complex systems. We hope that these proceedings will be of some help for those interested in simulations of material properties. The scientific committee advises have been of crucial importance in determining the conference program. The directors of the ASI express their gratitude to the colleagues who have participated to the committee: Y. Adda, A. Bellemans, G. BIeris, J. Castaing, C. R. A. Catlow, G. Ciccotti, J. Friedel, M. Gillan, J. P. Hansen, M. L. Klein, G. Martin, S. Nose, L. Rull-Fernandez, J. Valleau, J. Villain. The main financial support has been provided by the NATO Scientific Affairs Division and the Commission of European Communities (plan Science).
Book Synopsis Computational Materials Science by :
Download or read book Computational Materials Science written by and published by Elsevier. This book was released on 2004-03-19 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Oxygen in Silicon written by and published by Academic Press. This book was released on 1994-08-15 with total page 711 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume reviews the latest understanding of the behavior and roles of oxygen in silicon, which will carry the field into the ULSI era from the experimental and theoretical points of view. The fourteen chapters, written by recognized authorities representing industrial and academic institutions, cover thoroughly the oxygen related phenomena from the crystal growth to device fabrication processes, as well as indispensable diagnostic techniques for oxygen. - Comprehensive study of the behavior of oxygen in silicon - Discusses silicon crystals for VLSI and ULSI applications - Thorough coverage from crystal growth to device fabrication - Edited by technical experts in the field - Written by recognized authorities from industrial and academic institutions - Useful to graduate students, scientists in other disciplines, and active participants in the arena of silicon-based microelectronics research - 297 original line drawings
Book Synopsis Introduction to Computational Materials Science by : Richard LeSar
Download or read book Introduction to Computational Materials Science written by Richard LeSar and published by Cambridge University Press. This book was released on 2013-03-28 with total page 429 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Fundamentals of Materials Science and Engineering by : William D. Callister
Download or read book Fundamentals of Materials Science and Engineering written by William D. Callister and published by John Wiley & Sons. This book was released on 2022 with total page 995 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fundamentals of Materials Science and Engineering provides a comprehensive coverage of the three primary types of materials (metals, ceramics, and polymers) and composites. Adopting an integrated approach to the sequence of topics, the book focuses on the relationships that exist between the structural elements of materials and their properties. This presentation permits the early introduction of non-metals and supports the engineer's role in choosing materials based upon their characteristics. Using clear, concise terminology that is familiar to students, the book presents material at an appropriate level for student comprehension. This International Adaptation has been thoroughly updated to use SI units. This edition enhances the coverage of failure mechanism by adding new sections on Griffith theory of brittle fracture, Goodman diagram, and fatigue crack propagation rate. It further strengthens the coverage by including new sections on peritectoid and monotectic reactions, spinodal decomposition, and various hardening processes such as surface, and vacuum and plasma hardening. In addition, all homework problems requiring computations have been refreshed.
Book Synopsis Atomic-Scale Analytical Tomography by : Thomas F. Kelly
Download or read book Atomic-Scale Analytical Tomography written by Thomas F. Kelly and published by Cambridge University Press. This book was released on 2022-03-24 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first comprehensive guide on Atomic-Scale Analytical Tomography, extending basics to the future implications for science and technology.
Book Synopsis Mechanical Properties of Nanostructured Materials by : Abdolhossein Fereidoon
Download or read book Mechanical Properties of Nanostructured Materials written by Abdolhossein Fereidoon and published by Xlibris Corporation. This book was released on 2016-09-26 with total page 117 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nowadays, with the improved abilities of computers, molecular modeling has become a powerful technique in computational chemistry with ever-increasing practical interests. At the moment, using effective algorithms along with powerful processors enables us to simulate systems, including thousands of atoms up to several microseconds. However, finding a balance between the computational costs and reliable results still remains a challenge. Two general approaches help us to reveal the behavior of these systems: quantum chemical calculations and molecular mechanics calculations. Quantum mechanics deals with physical phenomena as well as atoms behavior during chemical bonding and falls in the category of modern physics. In this book, two of the most practical quantum mechanics approaches are investigated: density functional theory (DFT) and density-functional tight-binding (DFTB).
Book Synopsis Opportunities in Protection Materials Science and Technology for Future Army Applications by : National Research Council
Download or read book Opportunities in Protection Materials Science and Technology for Future Army Applications written by National Research Council and published by National Academies Press. This book was released on 2011-08-27 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt: Armor plays a significant role in the protection of warriors. During the course of history, the introduction of new materials and improvements in the materials already used to construct armor has led to better protection and a reduction in the weight of the armor. But even with such advances in materials, the weight of the armor required to manage threats of ever-increasing destructive capability presents a huge challenge. Opportunities in Protection Materials Science and Technology for Future Army Applications explores the current theoretical and experimental understanding of the key issues surrounding protection materials, identifies the major challenges and technical gaps for developing the future generation of lightweight protection materials, and recommends a path forward for their development. It examines multiscale shockwave energy transfer mechanisms and experimental approaches for their characterization over short timescales, as well as multiscale modeling techniques to predict mechanisms for dissipating energy. The report also considers exemplary threats and design philosophy for the three key applications of armor systems: (1) personnel protection, including body armor and helmets, (2) vehicle armor, and (3) transparent armor. Opportunities in Protection Materials Science and Technology for Future Army Applications recommends that the Department of Defense (DoD) establish a defense initiative for protection materials by design (PMD), with associated funding lines for basic and applied research. The PMD initiative should include a combination of computational, experimental, and materials testing, characterization, and processing research conducted by government, industry, and academia.
Book Synopsis New and Future Developments in Catalysis by : Tejs Vegge
Download or read book New and Future Developments in Catalysis written by Tejs Vegge and published by Elsevier Inc. Chapters. This book was released on 2013-07-11 with total page 41 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Energy Research Abstracts written by and published by . This book was released on 1990 with total page 1010 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Nanopackaging: From Nanomaterials to the Atomic Scale by : Xavier Baillin
Download or read book Nanopackaging: From Nanomaterials to the Atomic Scale written by Xavier Baillin and published by Springer. This book was released on 2015-08-06 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a first attempt to merge two different communities: scientists and technologists. Therefore, it is not a general overview covering all the fields of nanopackaging, but is mainly focused on two topics. The first topic deals with atomic scale devices or circuit requirements, as well as related recent technological developments; for example, surface science engineering and atomic scale interconnects studies. The second main part of the book brings CNT nano-materials solutions for resolving interconnect or thermal management problems in microelectronics device packaging. This book is not just useful for those who attended the International Workshop on Nanopackaging in Grenoble, but can provide valuable information to scientists and technologists in the nanopackaging community.
Book Synopsis Computational Materials Science by : Wofram Hergert
Download or read book Computational Materials Science written by Wofram Hergert and published by Springer Science & Business Media. This book was released on 2004-04-29 with total page 346 pages. Available in PDF, EPUB and Kindle. Book 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.
Book Synopsis Materials Science: Nanotechnology and Applications by : H.D. Kumar
Download or read book Materials Science: Nanotechnology and Applications written by H.D. Kumar and published by I K International Pvt Ltd. This book was released on 2011-04-09 with total page 755 pages. Available in PDF, EPUB and Kindle. Book excerpt: Prompted by the substantial impact of nanoscience and nanotechnology on the diverse materials, metals and minerals being used by over six billion people on the disturbingly overcrowding, increasingly mobile and energy guzzling planet, the author has attempted to produce a readable and comprehensive outline of the physics, chemistry, biology and engineering dimensions and processes relating to the exploitation of various kinds of materials, nanomaterials and nanoparticles, with special reference to carbon-based and silicon-based materials. The study introduces the reader to novel, superfunctional and composite materials, metamaterials, electronics, electrets, carbon nanotubes, nanowires, molecular transistors, and graphene currently attracting research focus. Besides its overall utility for all scientists and engineers, the monograph would serve as a supplementary textbook for advanced courses in several areas of engineering, physics, chemistry, nanotechnology, pharmaceutical biotechnology and biomedicine in traditional universities, engineering colleges, institutes of technology and medical colleges. It is supported by the most up-to-date literature citations, of direct interest to researchers on materials science and nanotechnology.
