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Interatomic Forces In Condensed Matter

Author: Mike Finnis
Publisher: Oxford University Press
ISBN: 0199588120
Size: 39.78 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.

Microstructure Of Martensite

Author: Kaushik Bhattacharya
Publisher: Oxford University Press
ISBN: 9780198509349
Size: 32.59 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.

Advanced Characterization Techniques For Thin Film Solar Cells

Author: Daniel Abou-Ras
Publisher: John Wiley & Sons
ISBN: 3527699015
Size: 12.96 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.

Dislocations Mesoscale Simulations And Plastic Flow

Author: Ladislas Kubin
Publisher: OUP Oxford
ISBN: 0191664545
Size: 22.34 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.

Materials Modelling Using Density Functional Theory

Author: Feliciano Giustino
Publisher: Oxford University Press
ISBN: 0199662436
Size: 52.86 MB
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This book is an introduction to the modern quantum theory of materials, and primarily addresses seniorundergraduate and first-year graduate students in the physical and chemical sciences, and in materials science and engineering. As advanced materials are becoming ubiquitous in every aspect of our life, the use of quantum mechanics to understand, predict, and design new materials is experiencing a fast-paced growth in academic and industrial research.Following this trend, atomistic materials modelling is becoming an important component of undergraduate science education, however there is still no book on this subject written primarily for anundergraduate readership. The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy. This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using quantum mechanics.

Computer Simulations Of Dislocations

Author: Vasily Bulatov
Publisher: Oxford University Press on Demand
ISBN: 0198526148
Size: 78.32 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.

The Theory Of Intermolecular Forces

Author: Anthony Stone
Publisher: OUP Oxford
ISBN: 0191652954
Size: 23.47 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.

Structure And Dynamics

Author: Martin T. Dove
Publisher: Oxford University Press
ISBN: 9780198506782
Size: 30.40 MB
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This book describes how the arrangement and movement of atoms in a solid are related to the forces between atoms, and how they affect the behaviour and properties of materials. The book is intended for final year undergraduate students and graduate students in physics and materials science.

Molecular Aggregation

Author: Angelo Gavezzotti
Publisher: OUP Oxford
ISBN: 0198570805
Size: 28.56 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.