Diffuse X-ray scattering is a rich source of local structural information over and above that obtained by conventional crystal structure determination. The main aim of the book is to show how computer simulation of a model crystal provides a general method by which diffuse scattering of all kinds and from all types of materials can be interpreted and analysed. Since the first edition was published in 2004 there have been major improvements both in the experimental methods for recording diffuse scattering and in our ability to analyse it. The advent of new and better detectors means that fully 3-dimensional diffuse scattering data can be collected routinely for even quite small samples and computational power that is now available has continued its upward trend, meaning modelling calculations inconceivable in 2004 are now routine. The final part of the book traces these recent developments and outlines their future potential in the field.

Diffuse X-ray scattering is a rich (virtually untapped) source of local structural information over and above that obtained by conventional crystal structure determination (crystallography). The main aim in the book is to show how computer simulation of a model crystal provides a general method by which diffuse scattering of all kinds and from all types of materials can be interpreted and analysed. Part I of the book gives a description of the experimental methods used to obtain diffuse scattering data. Part II describes a number of simple stochastic models of disorder, which allows various concepts to be established and enables simple examples to be generated to illustrate key principles. Part III describes example studies of a wide variety of real materials. These examples not only document the development of computer simulation methods for investigating and analysing disorder problems but also provide a resource for helping future researchers recognise the kinds of effects which can occur and for pointing the way to tackling new problems which are encountered.

Diffuse X-ray scattering is a rich (virtually untapped) source of local structural information over and above that obtained by conventional crystallography. The book aims to show how computer simulation of a model crystal provides a general method by which diffuse scattering of all kinds and from all types of materials can be interpreted and analysed.

Understanding the atomic structure of complex and time disordered materials relies upon computer simulations of these structures. This cook book provides a unique mixture of simulation know-how and hands on examples. All related files and the program DISCUS are included on a CDROM with the book.

Since the early 1990s the atomic pair distribution function (PDF) analysis of powder diffraction data has undergone something of a revolution in its ability to do just that: yield important structural information beyond the average crystal structure of a material. With the advent of advanced sources, computing and algorithms, it is now useful for studying the structure of nanocrystals, clusters and molecules in solution or otherwise disordered in space, nanoporous materials and things intercalated into them, and to look for local distortions and defects in crystals. It can be used in a time-resolved way to study structural changes taking place during synthesis and in operating devices, and to map heterogeneous systems. Although the experiments are somewhat straightforward, there can be a gap in knowledge when trying to use PDF to extract structural information by modelling. This book addresses this gap and guides the reader through a series of real life worked examples that gradually increase in complexity so the reader can have the independence and confidence to apply PDF methods to their own research and answer their own scientific questions. The book is intended for graduate students and other research scientists who are new to PDF and want to use the methods but are unsure how to take the next steps to get started.

The bond valence model, a description of acid-base bonding, is widely used for analysing and modelling the structures and properties of solids and liquids. Unlike other models of inorganic chemical bonding, the bond valence model is simple, intuitive, and predictive, and is accessible to anyone with a pocket calculator and a secondary school command of chemistry and physics. This new edition of 'The Chemical Bond in Inorganic Chemistry: The Bond Valence Model' shows how chemical properties arise naturally from the conflict between the constraints of chemistry and those of three-dimensional space. The book derives the rules of the bond valence model, as well as those of the traditional covalent, ionic and popular VSEPR models, by identifying the chemical bond with the electrostatic flux linking the bonded atoms. Most of the new edition is devoted to showing how to apply these ideas to real materials including crystals, liquids, glasses and surfaces. The work includes detailed examples of applications, and the final chapter explores the relationship between the flux and quantum theories of the bond.