Diffuse Scattering and Defect Structure Simulations: A Cook Book Using the Program DISCUS - ISBN:0199233691

Diffuse Scattering and Defect Structure Simulations: A Cook Book Using the Program DISCUS

Date: 11 November 2010, 14:56

Free register and download UseNet downloader, then you can FREE Download from UseNet.

Download without Limit " Diffuse Scattering and Defect Structure Simulations: A Cook Book Using the Program DISCUS " from UseNet for FREE!

"Diffuse Scattering and Defect Structure Simulations: A Cook Book Using the Program DISCUS" by Reinhard B. Neder, Thomas Proffen
International Union of Crystallography Texts on Crystallography, 11
Oxford University Press | 2009 | ISBN: 0199233691 | 293 pages | PDF/djvu | 7/3 MB

The DISCUS cook book is a detailed step-by-step guide on how to simulate disordered materials and fills needs covering topics such as building a computer crystal to complex topics such as domain structures, stacking faults or using advanced refinement techniques to adjust parameters on a disordered model.

PDF: http://ifile.it/...DiffuseScatDefStructSim.rar
• | • http://www.megaupload.com/...?d=88OZ5QW4
• | • http://www.easy-share.com/...DiffuseScatDefStructSim.rar

DJVU: http://ifile.it/...ffuseScatDefStructSim-djvu.rar
• | • http://www.megaupload.com/...?d=HTXOSOEL
• | • http://www.easy-share.com/...ffuseScatDefStructSim-djvu.rar

Contents
1 Introduction
2 How to run DISCUS
3 Making computer crystals
3.1 Storingthe structure
3.2 Small assembliesof atoms
3.3 Generatingtheunit cell
3.4 Generatingextendedcrystal structures
3.5 Unit cell transformations
3.6 General symmetryoperations
3.7 Creatingmolecules
3.8 Example:Distortedperovskite
3.9 Bibliography
4 Simulating experimental data
4.1 Single-crystal scattering
4.1.1 Finite sizeeffects
4.1.2 Coherence
4.2 Powderdiffraction
4.2.1 Complete integration
4.2.2 Debyeformula
4.3 Atomicpairdistributionfunction
4.3.1 CalculatingthePDFfromamodel .
4.3.2 Modelingof thermalmotion
4.4 Propertiesof theFourier transform
4.5 Bibliography
5 Correlations and creating short-range order
5.1 What arecorrelations?
5.2 MonteCarlosimulations
5.3 Creatingchemical short-rangeorder
5.4 Creatingdisplacementdisorder
5.4.1 Simplespring
5.4.2 Lennard-Jonespotential
5.4.3 Bondangles
5.5 Example: Chemical short-rangeorder
5.6 Example:Distortions
5.7 Bibliography
6 Creating modulations
6.1 Densitywaves
6.2 Displacementwaves
6.3 Finitewaves
6.4 Pitfallswhensimulatingmodulations
6.5 Bibliography
7 Creating structures with stacking faults
7.1 Typesof stackingfaults
7.1.1 Growthfaults
7.1.2 Deformationfaults
7.1.3 Stackingfaultparameters
7.2 Notations for stackingsequences
7.3 Reciprocal spaceof layeredstructures
7.4 Algorithms tosimulate stackingfaults
7.4.1 Growthfaults
7.4.2 Deformationfaults
7.4.3 Orderingof faults
7.5 Example:Growthfaults
7.6 Example:Deformationfaults
7.7 Example: Wurtzite and zincblende structures
7.8 Example: Short-rangeorderedfaults
7.9 Bibliography
8 Creating domain structures
8.1 Introduction
8.2 Domaintypes
8.3 Definitions foradomain
8.4 Orderinganddistributionofdomains
8.5 DomainformationinPerovskites
8.6 Example:Ureainclusioncompounds
8.7 Bibliography
9 Creating nanoparticles
9.1 Overview
9.2 Creatingsimpleparticles
9.3 PDFofnanoparticles
9.4 Creatingcore–shellparticles
9.5 Carbonnanotubes
9.6 Bibliography
10 Analyzing disordered structures
10.1 Visualizingstructures
10.2 Occupancies
10.3 Findingneighbors
10.4 Distortions
10.5 Calculatingcorrelations
10.5.1 Occupational correlations
10.5.2 Displacement correlations
10.5.3 Correlationfields
10.6 Bondvalencesums
10.7 Bibliography
11 Refining disordered structures
11.1 ReverseMonteCarlomethod
11.2 Length-scaledependentPDFrefinements
11.3 Refiningparametersofadisordermodel
11.3.1 The program DIFFEV
11.3.2 Requiredsizeof the simulatedstructure
11.3.3 Example: Simpledisorderedstructure
11.3.4 Example: ZnSeNanoparticles
11.4 Bibliography
A Appendix
A.1 Contents of theCD-ROM
A.2 Installation
A.3 Functional listof commands
A.4 Answers toexercises
A.5 DISCUSbibliography
Index

with TOC BookMarkLinks

PDF: http://ifile.it/...DiffuseScatDefStructSim.rar
• | • http://www.megaupload.com/...?d=88OZ5QW4
• | • http://www.easy-share.com/...DiffuseScatDefStructSim.rar

DJVU: http://ifile.it/...ffuseScatDefStructSim-djvu.rar
• | • http://www.megaupload.com/...?d=HTXOSOEL
• | • http://www.easy-share.com/...ffuseScatDefStructSim-djvu.rar

Related Articles:
Scattering DISCUS Defect Structure Cook

DISCLAIMER:

This site does not store Diffuse Scattering and Defect Structure Simulations: A Cook Book Using the Program DISCUS on its server. We only index and link to Diffuse Scattering and Defect Structure Simulations: A Cook Book Using the Program DISCUS provided by other sites. Please contact the content providers to delete Diffuse Scattering and Defect Structure Simulations: A Cook Book Using the Program DISCUS if any and email us, we'll remove relevant links or contents immediately.