Interatomic Potentials
Interatomic Potentials

Author: Iam Torrens

Publisher: Elsevier

Published: 2012-12-02

Total Pages: 262

ISBN-13: 0323158692

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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.

Interatomic Potentials and Simulation of Lattice Defects
Interatomic Potentials and Simulation of Lattice Defects

Author: P. Gehlen

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 778

ISBN-13: 1468419927

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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.

The Gaussian Approximation Potential
The Gaussian Approximation Potential

Author: Albert Bartók-Pártay

Publisher: Springer Science & Business Media

Published: 2010-07-27

Total Pages: 96

ISBN-13: 364214067X

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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.

Atomistic Simulation of Materials
Atomistic Simulation of Materials

Author: David J. Srolovitz

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 454

ISBN-13: 1468457039

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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.

Materials Informatics
Materials Informatics

Author: Olexandr Isayev

Publisher: John Wiley & Sons

Published: 2019-12-04

Total Pages: 304

ISBN-13: 3527341218

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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.

Handbook of Sputter Deposition Technology
Handbook of Sputter Deposition Technology

Author: Kiyotaka Wasa

Publisher: William Andrew

Published: 2012-11-20

Total Pages: 658

ISBN-13: 1437734839

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This thoroughly updated new edition includes an entirely new team of contributing authors with backgrounds specializing in the various new applications of sputtering technology. It forms a bridge between fundamental theory and practical application, giving an insight into innovative new materials, devices and systems. Organized into three parts for ease of use, this Handbook introduces the fundamentals of thin films and sputtering deposition, explores the theory and practices of this field, and also covers new technology such as nano-functional materials and MEMS. Wide varieties of functional thin film materials and processing are described, and experimental data is provided with detailed examples and theoretical descriptions. A strong applications focus, covering current and emerging technologies, including nano-materials and MEMS (microelectrolmechanical systems) for energy, environments, communications, and/or bio-medical field. New chapters on computer simulation of sputtering and MEMS completes the update and insures that the new edition includes the most current and forward-looking coverage available All applications discussed are supported by theoretical discussions, offering readers both the "how" and the "why" of each technique 40% revision: the new edition includes an entirely new team of contributing authors with backgrounds specializing in the various new applications that are covered in the book and providing the most up-to-date coverage available anywhere