This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.

Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational techniques in materials research, specifically for understanding molecular dynamics.

In this volume we aim to introduce recent progress in the study of aperiodic materials, which include icosahedral clusters, amorphous metals, quasicrys- tals, glasses, and liquids. Quasicrystals, discovered in 1984, correspond to a kind of revolution in our understanding of crystallography, wherein the five-fold rotational symmetry was prohibited in long-range ordered systems. Various interesting physicochemical properties of these materials strongly depend on structural inhomogeneity at the microscopic level, and the small angle X-ray scattering method is widely used to analyze such structures. These new materials provide fundamental improvements to materials prop- erties, and are not only scientifically interesting but also industrially impor- tant for applications such as ultrafine magnetic recording media and future electronic devices. This book contains three chapters. The first chapter, written by H. Tanaka and T. Fujiwara, deals with 'Electronic Structure in Aperiodic Materials', and reviews the application of theoretical methods to determine the elec- tronic structures and resulting properties of amorphous metals, quasicrys- tals, and liquids. The second chapter, written by Y. Waseda, K. Sugiyama, and A. H. Shinohara, covers the recent topic of 'Anomalous Small Angle X- ray Scattering for Structural Inhomogeneity of Materials', starting with its fundamentals. The third chapter, 'Icosahedral Clusters in RE(TM - Al h3 1 x x Amorphous Alloys', by K. Fukamichi, A. Fujita, T. H. Chang, E. Matsubara, and Y.

This book introduces recent theoretical developments concerning the dynamic behaviour of fracture. Readers learn how the recent development of molecular dynamics and other state-of-the-art methods can help to solve the important problem of fracture from the atomic level.

The future focus of nanotechnology will be on realizing new functions over greater scales. This book describes the creation of nano- and microscale structures and functions by controlling temperature, light, pressure, or carrier injections. It includes novel nano-integration technologies such as self-organization of surface nanostructures, quantum well structures, microlithography and micromachines, as well as new techniques of laser spectroscopy and new computational methods.

The past few decades have witnessed remarkable growth and progress in our knowledge  concerning the structure and properties of aperiodic systems at a microscopic level. The present volume provides a timely overview of the current state of the art on the structure, electronic and magnetic properties of aperiodic materials, including structural inhomogeniety. It also describes the theoretical calculation methodology. The subject is approached both from the basic science and the applied engineering points of view. Many references, illustrations and tables assist specialists and non-specialists alike to gain access to the growing body of essential information.

This book introduces recent theoretical developments concerning the dynamic behaviour of fracture. Readers learn how the recent development of molecular dynamics and other state-of-the-art methods can help to solve the important problem of fracture from the atomic level.

This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.

This new book offers important research for software and hardware developed to produce and process materials using higher-level automatic and intelligent systems.