Diffuse scattering and defect structure simulations : a cook book using the program DISCUS / Reinhard B. Neder, Thomas Proffen.

Format:

Book

Author/Creator:

Neder, Reinhard B.

Contributor:

Proffen, Thomas.

Series:

International Union of Crystallography Texts on Crystallography,11

International Union of Crystallography book series. Texts on crystallography ; no. 11

Language:

English

Subjects (All):

Crystallography--Data processing.

Crystallography.

DISCUS (Computer file).

Physical Description:

1 online resource (239 p.)

Place of Publication:

Oxford : Oxford University Press, 2008.

Language Note:

English

Summary:

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 complextopic such as domain structures, stacking faults or using advanced refinement techniques to adjust parameters on a dis

Contents:

Contents; 1 Introduction; 2 How to run DISCUS; 3 Making computer crystals; 3.1 Storing the structure; 3.2 Small assemblies of atoms; 3.3 Generating the unit cell; 3.4 Generating extended crystal structures; 3.5 Unit cell transformations; 3.6 General symmetry operations; 3.7 Creating molecules; 3.8 Example: Distorted perovskite; 3.9 Bibliography; 4 Simulating experimental data; 4.1 Single-crystal scattering; 4.1.1 Finite size effects; 4.1.2 Coherence; 4.2 Powder diffraction; 4.2.1 Complete integration; 4.2.2 Debye formula; 4.3 Atomic pair distribution function

4.3.1 Calculating the PDF from a model4.3.2 Modeling of thermal motion; 4.4 Properties of the Fourier transform; 4.5 Bibliography; 5 Correlations and creating short-range order; 5.1 What are correlations?; 5.2 Monte Carlo simulations; 5.3 Creating chemical short-range order; 5.4 Creating displacement disorder; 5.4.1 Simple spring; 5.4.2 Lennard-Jones potential; 5.4.3 Bond angles; 5.5 Example: Chemical short-range order; 5.6 Example: Distortions; 5.7 Bibliography; 6 Creating modulations; 6.1 Density waves; 6.2 Displacement waves; 6.3 Finite waves; 6.4 Pitfalls when simulating modulations

6.5 Bibliography7 Creating structures with stacking faults; 7.1 Types of stacking faults; 7.1.1 Growth faults; 7.1.2 Deformation faults; 7.1.3 Stacking fault parameters; 7.2 Notations for stacking sequences; 7.3 Reciprocal space of layered structures; 7.4 Algorithms to simulate stacking faults; 7.4.1 Growth faults; 7.4.2 Deformation faults; 7.4.3 Ordering of faults; 7.5 Example: Growth faults; 7.6 Example: Deformation faults; 7.7 Example: Wurtzite and zincblende structures; 7.8 Example: Short-range ordered faults; 7.9 Bibliography; 8 Creating domain structures; 8.1 Introduction

8.2 Domain types8.3 Definitions for a domain; 8.4 Ordering and distribution of domains; 8.5 Domain formation in Perovskites; 8.6 Example: Urea inclusion compounds; 8.7 Bibliography; 9 Creating nanoparticles; 9.1 Overview; 9.2 Creating simple particles; 9.3 PDF of nanoparticles; 9.4 Creating core-shell particles; 9.5 Carbon nanotubes; 9.6 Bibliography; 10 Analyzing disordered structures; 10.1 Visualizing structures; 10.2 Occupancies; 10.3 Finding neighbors; 10.4 Distortions; 10.5 Calculating correlations; 10.5.1 Occupational correlations; 10.5.2 Displacement correlations

10.5.3 Correlation fields10.6 Bond valence sums; 10.7 Bibliography; 11 Refining disordered structures; 11.1 Reverse Monte Carlo method; 11.2 Length-scale dependent PDF refinements; 11.3 Refining parameters of a disorder model; 11.3.1 The program DIFFEV; 11.3.2 Requiredsize of the simulated structure; 11.3.3 Example: Simple disordered structure; 11.3.4 Example: ZnSe Nanoparticles; 11.4 Bibliography; A: Appendix; A.1 Contents of the CD-ROM; A.2 Installation; A.3 Functional list of commands; A.4 Answers to exercises; A.5 DISCUS bibliography; Index; A; B; C; D; E; F; G; H; I; K; L; M; N; O; P; Q

R

Notes:

Description based upon print version of record.

Description based on print version record.

Includes bibliographical references and index.

ISBN:

0-19-155280-1

OCLC:

316269344