In recent years it has become apparent that merely knowing and understanding the average atomic structure is insufficient for comprehending material properties fully. Deviations from this average structure play an important role regarding these properties. To understand the defect or local structure one has to study diffuse scattering and go beyond the classic interpretation of Bragg intensities. Although there is an increasing interest in analysing disordered materials, as expressed by a number of recent text books, the practical aspects of this analysis are not yet widely known. A detailed s ... More

In recent years it has become apparent that merely knowing and understanding the average atomic structure is insufficient for comprehending material properties fully. Deviations from this average structure play an important role regarding these properties. To understand the defect or local structure one has to study diffuse scattering and go beyond the classic interpretation of Bragg intensities. Although there is an increasing interest in analysing disordered materials, as expressed by a number of recent text books, the practical aspects of this analysis are not yet widely known. A detailed step-by-step guide that explains how to simulate disordered materials has been missing. This book covers the full range; from basic steps such as how to build a computer model of the crystal to complex disorder models such as domains, stacking faults, and nanoparticles. It also explains how to use advanced refinement techniques to determine the parameters of a disordered structure. This book provides many examples of the simulation of disordered materials including the input files for DISCUS and explains the concepts and pitfalls encountered when simulating disordered materials.