Diffuse Scattering and Defect Structure Simulations
Diffuse Scattering and Defect Structure Simulations

Author: Reinhard B. Neder

Publisher: OUP Oxford

Published: 2008-11-20

Total Pages: 240

ISBN-13: 0191552801

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In recent years it has become apparent that knowing the average atomic structure of materials is insufficient to understand their properties. Diffuse scattering in addition to the Bragg scattering holds the key to learning about defects in materials, the topic of many recent books. What has been missing is a detailed step-by-step guide how to simulate disordered materials. The DISCUS cook book fills this need covering simple topics such as building a computer crystal to complex topic such as domain structures, stacking faults or using advanced refinement techniques to adjust parameters on a disordered model. The book contains a CDROM with all files needed to recreate every example given using the program DISCUS. The reader is free to follow the principles behind simulating disordered materials or to get down into the details and run or modify the given examples.

Diffuse Scattering and Defect Structure Simulations
Diffuse Scattering and Defect Structure Simulations

Author: Reinhard B. Neder

Publisher: Oxford University Press

Published: 2008-11-20

Total Pages: 239

ISBN-13: 0199233691

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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.

Local Structure from Diffraction
Local Structure from Diffraction

Author: S.J.L. Billinge

Publisher: Springer Science & Business Media

Published: 2006-02-04

Total Pages: 397

ISBN-13: 0306470772

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This series of books, which is published at the rate of about one per year, addresses fundamental problems in materials science. The contents cover a broad range of topics from small clusters of atoms to engineering materials and involve chemistry, physics, materials science and engineering, with length scales ranging from Ångstroms up to millimeters. The emphasis is on basic science rather than on applications. Each book focuses on a single area of current interest and brings together leading experts to give an up-to-date discussion of their work and the work of others. Each article contains enough references that the interested reader can access the relevant literature. Thanks are given to the Center for Fundamental Materials Research at Michigan State University for supporting this series. M.F. Thorpe, Series Editor E-mail: thorpe @ pa.msu.edu East Lansing, Michigan PREFACE One of the most challenging problems in the study of structure is to characterize the atomic short-range order in materials. Long-range order can be determined with a high degree of accuracy by analyzing Bragg peak positions and intensities in data from single crystals or powders. However, information about short-range order is contained in the diffuse scattering intensity. This is difficult to analyze because it is low in absolute intensity (though the integrated intensity may be significant) and widely spread in reciprocal space.

Symmetry Relationships between Crystal Structures
Symmetry Relationships between Crystal Structures

Author: Ulrich Müller

Publisher: OUP Oxford

Published: 2013-04-04

Total Pages: 349

ISBN-13: 0191648795

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In crystal chemistry and crystal physics, the relations between the symmetry groups (space groups) of crystalline solids are of special importance. Part 1 of this book presents the necessary mathematical foundations and tools: the fundamentals of crystallography with special emphasis on symmetry, the theory of the crystallographic groups, and the formalisms of the needed crystallographic computations. Part 2 gives an insight into applications to problems in crystal chemistry. With the aid of numerous examples, it is shown how crystallographic group theory can be used to make evident relationships between crystal structures, to set up a systematic order in the huge amount of known crystal structures, to predict crystal structures, to analyse phase transitions and topotactic reactions in the solid state, to understand the formation of domains and twins in crystals, and to avoid errors in crystal structure determinations. A broad range of end-of-chapter exercises offers the possibility to apply the learned material. Worked-out solutions to the exercises can be found at the end of the book.

Biological Small Angle Scattering
Biological Small Angle Scattering

Author: Eaton E. Lattman

Publisher: Oxford University Press

Published: 2018-07-04

Total Pages: 248

ISBN-13: 0191649899

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Small angle solution scattering (SAS) is increasingly being applied to biological problems. It is a complementary technique that, when applied in appropriate circumstances with carefully structured questions, can provide unique information not available from other techniques. While small angle solution scattering has been around for some time, a confluence of recent developments has dramatically enhanced its power. Intense third generation X-ray sources, low noise detectors, development of new algorithms and the computational power to take advantage of these have all matured, and use of free-electron x-ray laser sources is on the horizon. Whole new classes of experiments and analyses have been created as a result. These include the generation of molecular envelopes, the ability to do time-resolved studies, and the ability to account for structural changes using modelling based on the SAS data. The technical improvements have also reduced the amount of time and material needed to carry out an experiment. Beamtime at synchrotron sources is in demand, workshops on the subject are popular and researchers adopting the technique as part of their repertoire are growing. With these in mind, this book was written to guide structural biologists who may wish to adopt the technique, understand its strengths and weaknesses or just have a general interest in its potential.

The Chemical Bond in Inorganic Chemistry
The Chemical Bond in Inorganic Chemistry

Author: I. David Brown

Publisher: Oxford University Press

Published: 2016-09-29

Total Pages: 313

ISBN-13: 019109305X

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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.

Neutron Protein Crystallography
Neutron Protein Crystallography

Author: Nobuo Niimura

Publisher: Oxford University Press

Published: 2011-02-17

Total Pages: 250

ISBN-13: 0191004812

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This is one of the first books dedicated to the emerging field of neutron protein crystallography (NPC). The text covers all of the practical aspects of NPC, from the basic background of neutron scattering and diffraction, to the technical details of neutron facilities, growth of high-quality crystals, and data analysis. The final chapter is devoted to providing many examples of using NPC to investigate a wide range of different proteins. It demonstrates how NPC can explore hydrogen bonds, protonation and deprotonation of amino acid residues, hydration structures, and hydrogen-to-deuterium exchange ratios. To avoid redundancy with other textbooks on X-ray protein crystallography (XPC), this book assumes a familiarity with the basics of XPC and strives to highlight and explain the differences between XPC and NPC. It is therefore especially useful for X-ray protein crystallographers who are eager to have a sound, scientific basis for judging if NPC is the right technique for furthering their experimental programs.

Electron Crystallography
Electron Crystallography

Author: Xiaodong Zou

Publisher: Oxford University Press

Published: 2011-08-18

Total Pages: 345

ISBN-13: 0199580200

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In the modern world of ever smaller devices and nanotechnology, electron crystallography emerges as the most important method capable of determining the structure of minute objects down to the size of individual atoms. Crystals of only a few millionths of a millimetre are studied. This is the first textbook explaining how this is done. Great attention is given to symmetry in crystals and how it manifests itself in electron microscopy and electron diffraction, and how this symmetry can be determined and taken advantage of in achieving improved electron microscopy images and solving crystal structures from electron diffraction patterns. Theory and practice are combined; experimental images, diffraction patterns, formulae and numerical data are discussed in parallel, giving the reader a complete understanding of what goes on inside the "black boxes" of computer programs. This up-to-date textbook contains the newest techniques in electron crystallography, including detailed descriptions and explanations of the recent remarkable successes in determining the very complex structures of zeolites and intermetallics. The controversial issue of whether there is phase information present in electron micrsocopy images or not is also resolved once and for all. The extensive appendices include computer labs which have been used at various courses at Stockholm University and international schools in electron crystallography, with applications to the textbook. Students can download image processing programs and follow these lab instructions to get a hands-on experience of electron crystallography.

Symmetry in Crystallography
Symmetry in Crystallography

Author: Paolo Radaelli

Publisher: Oxford University Press

Published: 2011-09-23

Total Pages: 126

ISBN-13: 0191004790

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This book presents the reader with a fresh and unconventional approach to teaching crystallographic symmetry. Whereas traditional crystallography textbooks make a heavy use of algebra and rapidly become very technical, this book adopts in the first few chapters a 'pictorial' approach based on the symmetry diagrams of the International Tables for Crystallography. Readers are led step-by-step through simple 'frieze' and 'wallpaper' patterns, with many examples from the visual arts. At the end of chapter 3 they should be able to identify and analyse all these simple symmetries and apply to them the nomenclature and symbols of the International Tables. Mathematical formalism is introduced later on in the book, and by that time the reader will have gained a solid intuitive grasp of the subject matter. This book will provide graduate students, advanced undergraduate students and practitioners in physics, chemistry, earth sciences and structural biology with a solid foundation to master the International Tables of Crystallography, and to understand the relevant literature.

Macromolecular Crystallization and Crystal Perfection
Macromolecular Crystallization and Crystal Perfection

Author: Naomi E Chayen

Publisher: OUP Oxford

Published: 2010-03-25

Total Pages: 240

ISBN-13: 0191550027

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The crystallization of proteins and nucleic acids and/or their complexes has become more highly automated but is still often a trial and error based approach. In parallel, a number of X-ray diffraction based techniques have been developed which explain the physical reasons limiting the resulting crystallographic data and thus show how that data may be improved. Crystal growth is also pivotal in neutron crystallography, which establishes the hydrogen and hydration aspects. Thus this book is aimed at addressing the science behind obtaining the best and most complete structural data possible for biological macromolecules, so that the detailed structural biology and chemistry of these important molecules emerge. Crystal imperfections such as twinning and lattice disorders, as well as multiple crystal situations, and their possible remedies, are also described. The small crystal frontier in micro-crystal crystallography, crystallites in powders and finally down to the proposed single molecule structure determination of X-ray lasers are covered. Overall this interdisciplinary book will interest crystal growers, X-ray and neutron physicists and the biological crystallographers, including graduate students.