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Interatomic Forces In Condensed Matter

Author: Mike Finnis
Publisher: Oxford University Press
ISBN: 0199588120
Size: 32.17 MB
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There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using a variety of academic and commercial computer programs. In all such programs there is some physical model of the inter-atomic forces, which may be based on something as simple as a pair interaction, such as the Lennard-Jones model, or as complex as a self-consistent, all-electron solution of the quantum mechanical problem. For a student or researcher, the basis of such models is often shrouded in mystery. It is usually unclear how well founded they are, since it is hard to find a discussion of the physical assumptions that have been made in their construction. The lack of clear understanding of the scope and limitations of a given model may lead to its innocent misuse, resulting either in unfair criticism of the model or in the dissemination of nonsensical results. In the present book, models of inter-atomic forces are derived from a common physical basis, namely the density functional theory. The interested reader will be able to follow the detailed derivation of pairwise potentials in simple metals, tight-binding models from the simplest to the most sophisticated (self-consistent) kind, and various ionic models. The book is self-contained, requiring no more background than provided by an undergraduate quantum mechanics course. It aims to furnish the reader with a critical appreciation of the broad range of models in current use, and to provide the tools for understanding other variants that are described in the literature. Some of the material is new, and some pointers are given to possible future avenues of model development.

Advanced Characterization Techniques For Thin Film Solar Cells

Author: Daniel Abou-Ras
Publisher: John Wiley & Sons
ISBN: 3527699015
Size: 78.36 MB
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The book focuses on advanced characterization methods for thin-film solar cells that have proven their relevance both for academic and corporate photovoltaic research and development. After an introduction to thin-film photovoltaics, highly experienced experts report on device and materials characterization methods such as electroluminescence analysis, capacitance spectroscopy, and various microscopy methods. In the final part of the book simulation techniques are presented which are used for ab-initio calculations of relevant semiconductors and for device simulations in 1D, 2D and 3D. Building on a proven concept, this new edition also covers thermography, transient optoelectronic methods, and absorption and photocurrent spectroscopy.

Microstructure Of Martensite

Author: Kaushik Bhattacharya
Publisher: Oxford University Press
ISBN: 9780198509349
Size: 23.75 MB
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The science of materials (metallurgy) tells us that every material contains microscopic features that vary at different length scales. This underlying microstructure determines the mechanical properties of the material. This book presents the particularly dramatic and compelling case of shape-memory alloys, technologically important materials, beautifully explaining the link between microstructure and macroscopic properties. A sample wire of shape memory material is included with the book.

Dislocations Mesoscale Simulations And Plastic Flow

Author: Ladislas Kubin
Publisher: OUP Oxford
ISBN: 0191664545
Size: 78.34 MB
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In the past twenty years, new experimental approaches, improved models and progress in simulation techniques brought new insights into long-standing issues concerning dislocation-based plasticity in crystalline materials. During this period, three-dimensional dislocation dynamics simulations appeared and reached maturity. Their objectives are to unravel the relation between individual and collective dislocation processes at the mesoscale, to establish connections with atom-scale studies of dislocation core properties and to bridge, in combination with modelling, the gap between defect properties and phenomenological continuum models for plastic flow. Dislocation dynamics simulations are becoming accessible to a wide range of users. This book presents to students and researchers in materials science and mechanical engineering a comprehensive coverage of the physical body of knowledge on which they are based. It includes classical studies, which are too often ignored, recent experimental and theoretical advances, as well as a discussion of selected applications on various topics.

The Theory Of Intermolecular Forces

Author: Anthony Stone
Publisher: OUP Oxford
ISBN: 0191652954
Size: 44.65 MB
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The theory of intermolecular forces has advanced very greatly in recent years. It has become possible to carry out accurate calculations of intermolecular forces for molecules of useful size, and to apply the results to important practical applications such as understanding protein structure and function, and predicting the structures of molecular crystals. The Theory of Intermolecular Forces sets out the mathematical techniques that are needed to describe and calculate intermolecular interactions and to handle the more elaborate mathematical models. It describes the methods that are used to calculate them, including recent developments in the use of density functional theory and symmetry-adapted perturbation theory. The use of higher-rank multipole moments to describe electrostatic interactions is explained in both Cartesian and spherical tensor formalism, and methods that avoid the multipole expansion are also discussed. Modern ab initio perturbation theory methods for the calculation of intermolecular interactions are discussed in detail, and methods for calculating properties of molecular clusters and condensed matter for comparison with experiment are surveyed.

Computer Simulations Of Dislocations

Author: Vasily Bulatov
Publisher: Oxford University Press on Demand
ISBN: 0198526148
Size: 48.96 MB
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The book presents a variety of methods for computer simulations of crystal defects in the form of "numerical recipes", complete with computer codes and analysis tools. By working through numerous case studies and problems, this book provides a useful starter kit for further method development in the computational materials sciences.

Intermolecular And Surface Forces

Author: Jacob N. Israelachvili
Publisher: Academic Press
ISBN: 9780080923635
Size: 13.59 MB
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This reference describes the role of various intermolecular and interparticle forces in determining the properties of simple systems such as gases, liquids and solids, with a special focus on more complex colloidal, polymeric and biological systems. The book provides a thorough foundation in theories and concepts of intermolecular forces, allowing researchers and students to recognize which forces are important in any particular system, as well as how to control these forces. This third edition is expanded into three sections and contains five new chapters over the previous edition. · starts from the basics and builds up to more complex systems · covers all aspects of intermolecular and interparticle forces both at the fundamental and applied levels · multidisciplinary approach: bringing together and unifying phenomena from different fields · This new edition has an expanded Part III and new chapters on non-equilibrium (dynamic) interactions, and tribology (friction forces)

Molecular Aggregation

Author: Angelo Gavezzotti
Publisher: OUP Oxford
ISBN: 0198570805
Size: 46.38 MB
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The book is divided in two parts, to supply first the basic elements of the language, with short but complete explanations of terms, methods and theories; and then to describe the present status of studies on the processes by which organic molecules aggregate to form observable bodies and to determine their physical and chemical properties.

The Equilibrium Theory Of Inhomogeneous Polymers

Author: Glenn Fredrickson
Publisher: Oxford University Press on Demand
ISBN: 0198567294
Size: 16.89 MB
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This book provides a pedagogical introduction to the theoretical and computer simulation techniques that are useful in the design of polymer formulations including personal care products, multiphase plastic materials, processed foods, and colloidal and nanoparticle dispersions. The book serves to unify previous work in a common language and provides a balanced treatment of analytical theory and numerical techniques, including an introduction to the exciting new field offield-theoretic polymer simulations - the direct numerical simulation of field theory models of meso-structured polymer melts, solutions, and dispersions.