Interatomic Potential and Structural Stability PDF Download
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Author: K. Terakura
Publisher:
ISBN:
Category :
Languages : en
Pages : 223
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Book Description
Author: K. Terakura
Publisher:
ISBN:
Category :
Languages : en
Pages : 223
Get Book Here
Book Description
Author: Kiyoyuki Terakura
Publisher: Springer Science & Business Media
ISBN: 3642849687
Category : Technology & Engineering
Languages : en
Pages : 229
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Book Description
Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.
Author: F. Ducastelle
Publisher: North Holland
ISBN:
Category : Science
Languages : en
Pages : 536
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Book Description
Hardbound. The main purpose of this book is to describe the modern tools of solid state physics (in particular, electronic structure calculations and statistical thermodynamics) that enable us to understand ordering effects in alloys and to determine phase diagrams. This approach is used more to throw light on the most important physical mechanisms rather than to be able to make accurate predictions suitable for particular applications. On the other hand, more phenomenological, practically oriented approaches can expand the scope of these new theoretical insights. A second purpose of the book is to show that materials science can provide wonderful and too often ignored examples to test and discuss the most fundamental physical theories. For example, many real alloys on a face centered cubic lattice are marvellous examples of the Ising model on this lattice with many different ordered structures, commensurate or not.The text is therefore defi
Author: Ian McC. Torrens
Publisher: Academic Press
ISBN:
Category : Science
Languages : en
Pages : 272
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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: Tetsuya Saito
Publisher: Springer Science & Business Media
ISBN: 3662039230
Category : Science
Languages : en
Pages : 302
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Book Description
This book consists of ten chapters which outline a wide range of technologies from first-principle calculations to continuum mechanics, with applications to materials design and development. Written with a clear exposition, this book will be invaluable for engineers who want to learn about the modern technologies and techniques utilized in materials design.
Author: John A. Moriarty
Publisher: Oxford University Press
ISBN: 0192555359
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: G. Ali Mansoori
Publisher: World Scientific
ISBN: 9812561544
Category : Technology & Engineering
Languages : en
Pages : 358
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Book Description
- Gives unified presentation of many of the major principles in nanotechnology: molecular-based study of condensed matter in small systems. - Authored by an expert in the molecular-based study of matter - Accessible to students, yet of interest to experts - Emphasizes the intrinsic beauty of methods of bottom-up nanotechnology - Includes many full-color figures
Author: David A. Young
Publisher: Univ of California Press
ISBN: 0520911482
Category : Science
Languages : en
Pages : 246
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Book Description
The behavior of solid and liquid matter at high pressures and temperatures is best described in a phase diagram, which shows the regions of stability of different phases of the material. Thanks to the diamond-anvil cell, which has made possible much higher pressures, and to new and very accurate theoretical models and methods, Phase Diagrams of the Elements presents the most up-to-date information on the phase behavior of all the chemical elements from hydrogen to fermium. The book summarizes, with the aid of tables and illustrations, the experimental data and the theoretical calculations. Each element is discussed in a separate section. Other chapters deal with methods, the liquid-vapor transition, and an overview of the elements. While comprehensively reviewing all that has been done in this important area, the author also points to questions that need much more experimental and theoretical work.
Author: Luciano Colombo
Publisher: Springer Science & Business Media
ISBN: 1402097182
Category : Science
Languages : en
Pages : 255
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Book Description
During the last twenty years, the multiplicity of potential carbon structures has consistently posed a formidable challenge to theoretical and computational physicists. Several different methods are currently being used to study the structure and the properties of such systems. These methods include simulations based on empirical potentials, tight-binding calculations and density functional theory (DFT). A combination of these methods is needed to make significant progress in the carbon field. This volume provides the reader with a survey of state-of-the-art theoretical and computational contributions featuring novel carbon systems (excluding nanotubes). The chapters are authored by leading researchers who are all actively involved with different aspects of carbon structure and property elucidation. Consequently, a variety of methods are presented to the reader. The editors have successfully compiled an informative book that: • Showcases the latest results in carbon materials • Demonstrates how different theoretical methods are combined • Explains how new carbon structures are predicted Computer-Based Modeling of Novel Carbon Systems and Their Properties is aimed at advanced undergraduates, graduates, and researchers with an interest in computational nanomaterials.
Author: Guiseppe Morandi
Publisher: Springer Science & Business Media
ISBN: 3662042738
Category : Science
Languages : en
Pages : 286
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Book Description
This book is especially addressed to young researchers in theoretical physics with a basic background in Field Theory and Condensed Matter Physics. The topics were chosen so as to offer the largest possible overlap between the two expertises, selecting a few key problems in Condensed Matter Theory which have been recently revisited within a field-theoretic approach. The presentation of the material is aimed not only at providing the reader with an overview of this exciting frontier area of modern theoretical physics, but also at elucidating most of the tools needed for a technical comprehen sion of the many papers appearing in current issues of physics journals and, hopefully, to enable the reader to tackle research problems in this area of physics. This makes the material a live creature: while not pretending it to be exhaustive, it is tutorial enough to be useful to young researchers as a starting point in anyone of the topics covered in the book.
