Bøger af Richard Catlow

Computer Modelling techniques have developed very rapidly during the last decade, and interact with many contemporary scientific disciplines. One of the areas of greatest activity has concerned the modelling of condensed phases, including liquids solids and amorphous systems, where simulations have been used to provide insight into basic physical processes and in more recent years to make reliable predictions of the properties of the systems simulated. Indeed the predictive role of simulations is increasingly recognised both in academic and industrial contexts. Current active areas of application include topics as diverse as the viscosity of liquids, the conformation of proteins, the behaviour of hydrogen in metals, the diffusion of molecules in porous catalysts and the properties of micelles. This book, which is based on a NATO ASI held at the University of Bath, UK, from September 5th-17th, 1988, aims to give a general survey of this field, with detailed discussions both of methodologies and of applications. The earlier chapters of the book are devoted mainly to techniques and the later ones to recent simulation studies of fluids, polymers (including biological molecules) and solids. Special attention is paid to the role of interatomic potentials which are the fundamental physical input to simulations. In addition, developments in computer hardware are considered in depth, owing to the crucial role which such developments are playing in the expansion of the horizons of computer modelling studies.

The study of defects and disorder in solids remains a central topic in solid state science. Developments in the field continue to be promoted by new experimental and theoretical techniques, while further impetus for the study of disorder in solids is provided by the growing range of applications of solid state materials in which disorder at the atomic level plays a crucial rOle. In this book we attempt to present a survey of fundamental and applied aspects of the field. We consider the basic aspects of defective crystalline and amorphous solids. We discuss recent studies of structural, electronic, transport, thermodynamic and spectroscopic properties of such materials. Experimental and theoretical methodologies are reviewed, and detailed consideration is given to materials such as fast ion conductors and amorphous semiconductors that are of importance in an applied context. Any survey of this large field is necessarily selective. We have chosen to emphasise insulating (especially oxidic) and semi-conducting materials. But many of the approaches and techniques we describe apply generally across the entire field of solid state science. This volume is based on a NATO ASI held at the Residencia Santa Teresa de Jesus, Madrid in September 1991. The Editor is grateful to the NATO Scientific Affairs Division for their sponsorship of this School. Thanks are also due to all who participated in and lectured at the school, but especially to the organising committee of A. V. Chadwick, G. N. Greaves, M. Grigorkiewicz, J. H. Harding and S. Kalbitzer. C. R. A.

Synchrotron radiation became available in a routine and regular manner to the scientific community in the early 1980s.

Synchrotron radiation became available in a routine and regular manner to the scientific community in the early 1980s.