Interatomic Potentials and Crystalline Defects PDF Download

Author: Jong K. Lee
Publisher: Society for Mining Metallurgy & Exploration
ISBN:
Category : Technology & Engineering
Languages : en
Pages : 428

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Author: P. Gehlen
Publisher: Springer Science & Business Media
ISBN: 1468419927
Category : Science
Languages : en
Pages : 778

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Book Description
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.

Author: David J. Srolovitz
Publisher: Springer Science & Business Media
ISBN: 1468457039
Category : Technology & Engineering
Languages : en
Pages : 454

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Book Description
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.

Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 411

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Book Description
With the advent of large, high-speed computers, many computer simulation studies on defects in materials have been performed during the last two decades. The 1971 Battelle colloquium on 'Interatomic Potentials and Simulation of Lattice Defects' held in Seattle, Washington, provided a successful open forum for discussions of interatomic forces and their use in studies in crystalline defects through computer simulation. These studies have yielded many new insights into materials properties. Although the 1976 International Conference on 'Computer Simulation for Materials Applications' at the National Bureau of Standards, Washington, D.C., covered some of these results as short papers, it is certainly time to provide another open forum for in-depth reviews and discussions of new findings and progress in this exciting field.

Author: Wei Cai
Publisher: Cambridge University Press
ISBN: 1316571718
Category : Technology & Engineering
Languages : en
Pages : 535

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Book Description
This textbook provides students with a complete working knowledge of the properties of imperfections in crystalline solids. Readers will learn how to apply the fundamental principles of mechanics and thermodynamics to defect properties in materials science, gaining all the knowledge and tools needed to put this into practice in their own research. Beginning with an introduction to defects and a brief review of basic elasticity theory and statistical thermodynamics, the authors go on to guide the reader in a step-by-step way through point, line, and planar defects, with an emphasis on their structural, thermodynamic, and kinetic properties. Numerous end-of-chapter exercises enable students to put their knowledge into practice, and with solutions for instructors and MATLAB® programs available online, this is an essential text for advanced undergraduate and introductory graduate courses in crystal defects, as well as being ideal for self-study.

Author: C. W. Lung
Publisher: World Scientific
ISBN: 9789810226220
Category : Technology & Engineering
Languages : en
Pages : 442

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Book Description
The book is intended to describe the basic and newly developed elements of the physics of solids and materials science on mechanical properties of metals with as much continuity as is possible. Particular emphasis has been placed in atomistic and fractal approaches and continuum theory of dislocations is also introduced. Since the book is meant for the two main topics of progress in recent years, some interesting and important topics which have not been discussed or introduced are given in detail.For a long time, pair potentials were used very expensively in simulation studies. They can reproduce usefully total energies for many systems. But when one turns to elastic properties, fracture of surfaces, and the vacancy formation energy, deficiencies and limitations begin to emerge. These limitations of the simple pair potential approximation have been addressed by the development of empirical many-body potentials which is the major theme of our book.Over a decade or more, diverse scientists have recognized that many of the structures common in their experiments have a special kind of geometrical complexity. The key to this progress is the recognition that many random structures obey a symmetry that objects look the same on many different scales of observation. The concept of fractals was introduced by Mandelbrot and applied to fractures by himself and collaborators. Their work pointed to a correlation between toughness and the fractal dimension. Our interest is the fractal aspects of fractured surfaces. We will discuss more in our book.The strain field of a dislocation has a long range part and this part can be discussed rigorously from elasticity theory. Recent progress in elastic strain fields and dislocation mobility were made by Indenbom and Lothe. The elementary essentials will be introduced in our book.

Author: Iam Torrens
Publisher: Elsevier
ISBN: 0323158692
Category : Science
Languages : en
Pages : 262

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Book Description
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.

Author: A. E. Ringwood
Publisher: McGraw-Hill Companies
ISBN:
Category : Science
Languages : en
Pages : 648

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Author: John Moriarty
Publisher: Oxford University Press
ISBN: 0198822170
Category : Science
Languages : en
Pages : 593

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Book Description
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.

Author: Rob Phillips
Publisher: Cambridge University Press
ISBN: 9780521793575
Category : Mathematics
Languages : en
Pages : 810

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Book Description
Examines the advances made in the field in recent years and looks at the various methods now used; ideal for graduate students and researchers.