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Series : International Union of Crystallography Monographs on Crystallography

Diffuse Scattering and Defect Structure Simulations, HAR/CDR Edition

A Cook Book Using the Program DISCUS

Diffuse Scattering and Defect Structure Simulations, HAR/CDR Edition
Author
Neder, Reinhard B./ Proffen, Thomas 
Publisher
Oxford Univ Pr on Demand 
Publication Date
Jan, 2009 
ISBN
0199233691 or 9780199233694
HARDCOVER 
228 Pages
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¥ 13,561 (tax included)

Description

The only step-by-step guide with real examples.

Files and software included on CDROM.

Covers the increasingly important area of obtaining structural information from disordered materials.

Covers a wide range of disorder found in modern materials including nanoparticles.


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.

Contents

1. Introduction
2. How to run DISCUS
3. Making computer crystals
4. Simulating experimental data
5. Correlations and creating short-range order
6. Creating modulations
7. Creating structures with stacking faults
8. Creating domain structures
9. Creating nanoparticles
10. Analysing disordered structures
11. Refining disordered structures
Appendix A: CD-ROM
Appendix B: Answers to exercises

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