Download or read book Interatomic Potentials written by Iam Torrens and published by Elsevier. This book was released on 2012-12-02 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: Interatomic Potentials provides information pertinent to the fundamental aspects of the interaction between atoms. This book discusses the theory of interatomic forces or potentials, which deals with the complicated problem of many-body interactions. Organized into 10 chapters, this book begins with an overview of the physical principles behind a range of atomic interactions and show how they can be applied to some atomic problems. This text then examines some of the theories of the atom that employ various approximate methods to simplify the many-body problem and estimate it potential energy. Other chapters consider the application of computer techniques to atomic problems. This book discusses as well the general principles and the particular types of pair interactions based on the pseudopotential method. The final chapter deals with some applications of interatomic potentials. This book is a valuable resource for graduate students, research workers, and teachers. Atomic and solid state physicists will also find this book useful.
Download or read book Interatomic Potentials and Simulation of Lattice Defects written by P. Gehlen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 778 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is the proceedings of the Sixth Battelle Colloquium on the Science of Materials. The Colloquium was devoted to a new field of materials science in which computers are used to conduct the experiments. Although the computer methods used have reached a high degree of sophistication, the underlying principles are relatively straightforward and well understood. The interatomic force laws - a vital input into these computations - however are less well understood. Interatomic Potentials and Simulation of Lattice Defects primarily discusses the validity of a variety of force laws - either from a theoretical point of view or through comparisons of experimental results and those obtained with computer simulation. The format used in previous Battelle Institute Colloquia is followed. The opening session was aimed at providing an overall view of the field of interatomic forces and defect calculations by major contributors. It was led by Dr. G. H. Vineyard, one of the pioneers in this field. The second day was devoted to research papers on theoretical and experimental aspects of interatomic forces. The remaining days were devoted to research papers on computer simulation of the four types of defects: point defects, line defects, surface defects, and volume defects.
Download or read book The Gaussian Approximation Potential written by Albert Bartók-Pártay and published by Springer Science & Business Media. This book was released on 2010-07-27 with total page 96 pages. Available in PDF, EPUB and Kindle. Book excerpt: Simulation of materials at the atomistic level is an important tool in studying microscopic structures and processes. The atomic interactions necessary for the simulations are correctly described by Quantum Mechanics, but the size of systems and the length of processes that can be modelled are still limited. The framework of Gaussian Approximation Potentials that is developed in this thesis allows us to generate interatomic potentials automatically, based on quantum mechanical data. The resulting potentials offer several orders of magnitude faster computations, while maintaining quantum mechanical accuracy. The method has already been successfully applied for semiconductors and metals.
Download or read book Study of Interatomic Potentials Using the Crystal GRID Method on Oriented Single Crystals of Ni Fe and Cr written by and published by DIANE Publishing. This book was released on with total page 10 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Atomistic Simulation of Materials written by David J. Srolovitz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains proceedings of an international symposium on Atomistic th Simulation of Materials: Beyond Pair Potentials which was held in Chicago from the 25 th to 30 of September 1988, in conjunction with the ASM World Materials Congress. This symposium was financially supported by the Energy Conversion and Utilization Technology Program of the U. S Department of Energy and by the Air Force Office of Scientific Research. A total of fifty four talks were presented of which twenty one were invited. Atomistic simulations are now common in materials research. Such simulations are currently used to determine the structural and thermodynamic properties of crystalline solids, glasses and liquids. They are of particular importance in studies of crystal defects, interfaces and surfaces since their structures and behavior playa dominant role in most materials properties. The utility of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.
Download or read book Materials Informatics written by Olexandr Isayev and published by John Wiley & Sons. This book was released on 2019-12-04 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides everything readers need to know for applying the power of informatics to materials science There is a tremendous interest in materials informatics and application of data mining to materials science. This book is a one-stop guide to the latest advances in these emerging fields. Bridging the gap between materials science and informatics, it introduces readers to up-to-date data mining and machine learning methods. It also provides an overview of state-of-the-art software and tools. Case studies illustrate the power of materials informatics in guiding the experimental discovery of new materials. Materials Informatics: Methods, Tools and Applications is presented in two parts?Methodological Aspects of Materials Informatics and Practical Aspects and Applications. The first part focuses on developments in software, databases, and high-throughput computational activities. Chapter topics include open quantum materials databases; the ICSD database; open crystallography databases; and more. The second addresses the latest developments in data mining and machine learning for materials science. Its chapters cover genetic algorithms and crystal structure prediction; MQSPR modeling in materials informatics; prediction of materials properties; amongst others. -Bridges the gap between materials science and informatics -Covers all the known methodologies and applications of materials informatics -Presents case studies that illustrate the power of materials informatics in guiding the experimental quest for new materials -Examines the state-of-the-art software and tools being used today Materials Informatics: Methods, Tools and Applications is a must-have resource for materials scientists, chemists, and engineers interested in the methods of materials informatics.
Download or read book Interatomic Potentials written by Ian M. Torrens and published by . This book was released on 1979 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Interatomic Potentials and Crystalline Defects written by Jong K. Lee and published by Society for Mining Metallurgy & Exploration. This book was released on 1981 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theory and Application of Quantum Based Interatomic Potentials in Metals and Alloys written by John Moriarty and published by Oxford University Press. This book was released on 2023-06-29 with total page 593 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics. In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlying electronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys.
Download or read book Modelling and Simulation in the Science of Micro and Meso Porous Materials written by C.Richard A. Catlow and published by Elsevier. This book was released on 2017-09-20 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science. The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the techniques currently utilized in this rapidly advancing field. It thoroughly addresses the major challenges in the field of microporous materials, including the crystallization mechanism of porous materials and rational synthesis of porous materials with controllable porous structures and compositions. New applications in emerging areas are also covered, including biomass conversion, C1 chemistry, and CO2 capture. Authored and edited by experts in the field of micro- and meso-porous materials Includes introductory material and background both on the science of microporous materials and on the techniques employed in contemporary modeling studies Rigorous enough for scientists conducting related research, but also accessible to graduate students in chemistry, chemical engineering, and materials science
Download or read book Interatomic Potentials for Covalently Bonded Materials Containing Silicone and Hydrogen written by Barry Charles Bolding and published by . This book was released on 1989 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Interatomic Potentials written by and published by . This book was released on 1996 with total page 199 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Atomistic Modeling of Materials Failure written by Markus J. Buehler and published by Springer Science & Business Media. This book was released on 2008-08-07 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is an introduction to molecular and atomistic modeling techniques applied to fracture and deformation of solids, focusing on a variety of brittle, ductile, geometrically confined and biological materials. The overview includes computational methods and techniques operating at the atomic scale, and describes how these techniques can be used to model cracks and other deformation mechanisms. The book aims to make new molecular modeling techniques available to a wider community.
Download or read book Principles of Inorganic Materials Design written by John N. Lalena and published by John Wiley & Sons. This book was released on 2005-05-13 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unique interdisciplinary approach to inorganic materialsdesign Textbooks intended for the training of chemists in the inorganicmaterials field often omit many relevant topics. With itsinterdisciplinary approach, this book fills that gap by presentingconcepts from chemistry, physics, materials science, metallurgy,and ceramics in a unified treatment targeted towards the chemistryaudience. Semiconductors, metal alloys and intermetallics, as wellas ceramic substances are covered. Accordingly, the book shouldalso be useful to students and working professionals in a varietyof other disciplines. This book discusses a number of topics that are pertinent to thedesign of new inorganic materials but are typically not covered instandard solid-state chemistry books. The authors start with anintroduction to structure at the mesoscopic level and progress tosmaller-length scales. Next, detailed consideration is given toboth phenomenological and atomistic-level descriptions of transportproperties, the metal-nonmetal transition, magnetic and dielectricproperties, optical properties, and mechanical properties. Finally,the authors present introductions to phase equilibria, synthesis,and nanomaterials. Other features include: * Worked examples demonstrating concepts unfamiliar to thechemist * Extensive references to related literature, leading readers tomore in-depth coverage of particular topics * Biographies introducing the reader to great contributors to thefield of inorganic materials science in the twentieth century With their interdisciplinary approach, the authors have set thegroundwork for communication and understanding among professionalsin varied disciplines who are involved with inorganic materialsengineering. Armed with this publication, students and researchersin inorganic and physical chemistry, physics, materials science,and engineering will be better equipped to face today's complexdesign challenges. This textbook is appropriate for senior-levelundergraduate and graduate course work.
Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
Download or read book Computational Materials Discovery written by Artem R Oganov and published by Royal Society of Chemistry. This book was released on 2018-10-30 with total page 470 pages. Available in PDF, EPUB and Kindle. Book 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.
Download or read book Advances in Atomic and Molecular Physics written by and published by Academic Press. This book was released on 1981-08-17 with total page 403 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Atomic and Molecular Physics
