Diffuse scattering and defect structure simulations: a cook book using the program DISCUS
Gespeichert in:
| Beteiligte Personen: | , |
|---|---|
| Format: | Buch |
| Sprache: | Englisch |
| Veröffentlicht: |
Oxford
Oxford University Press
2008
|
| Schriftenreihe: | International Union of Crystallography book series
11 |
| Schlagwörter: | |
| Links: | http://www.loc.gov/catdir/enhancements/fy0907/2009275371-b.html http://www.loc.gov/catdir/enhancements/fy0907/2009275371-d.html http://www.loc.gov/catdir/enhancements/fy0907/2009275371-t.html http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=018930434&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| Beschreibung: | In den Print-on-demand-Ausgaben (Nachdruck) ist die CD-ROM nicht vorhanden, Inhalt abrufbar unter: https://github.com/tproffen/DiscusCookBookExamples Includes bibliographical references and index |
| Umfang: | IX, 228 S. Ill., graph. Darst. 26 cm. + 1 CD-ROM (4 3/4 in.) |
| ISBN: | 9780199233694 0199233691 |
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Datensatz im Suchindex
| _version_ | 1819315589044240384 |
|---|---|
| adam_text | Titel: Diffuse scattering and defect structure simulations
Autor: Neder, Reinhard B.
Jahr: 2008
Contents
1 Introduction 1
2 How to run DISCUS 3
3 Making computer crystals 7
3.1 Storing the structure..................... 7
3.2 Small assemblies of atoms.................. 8
3.3 Generating the unit cell.................... 14
3.4 Generating extended crystal structures .......... 19
3.5 Unit cell transformations .................. 21
3.6 General symmetry operations................ 24
3.7 Creating molecules...................... 27
3.8 Example: Distorted perovskite ............... 28
3.9 Bibliography.......................... 32
4 Simulating experimental data 35
4.1 Single-crystal scattering................... 35
4.1.1 Finite size effects................... 36
4.1.2 Coherence....................... 38
4.2 Powder diffraction...................... 39
4.2.1 Complete integration ................ 40
4.2.2 Debye formula.................... 41
4.3 Atomic pair distribution function ............. 43
4.3.1 Calculating the PDF f rom a model......... 43
4.3.2 Modeling of thermal motion ............ 45
4.4 Properties of the Fourier transform............. 48
4.5 Bibliography.......................... 49
5 Correlations and creating short-range order 53
5.1 What are correlations?.................... 53
5.2 Monte Carlo simulations .................. 54
5.3 Creating chemical short-range order............ 55
5.4 Creating displacement disorder .............. 56
5.4.1 Simple spring..................... 56
5.4.2 Lennard-Jones potential............... 56
5.4.3 Bond angles...................... 57
5.5 Example: Chemical short-range order........... 57
vii
5.6 Example: Distortions..................... 62
5.7 Bibliography.......................... 65
6 Creating modulations 69
6.1 Density waves......................... 70
6.2 Displacement waves..................... 75
6.3 Finite waves.......................... 79
6.4 Pitfalls when simulating modulations........... 84
6.5 Bibliography.......................... 85
7 Creating structures with stacking faults 87
7.1 Types of stacking faults.................... 87
7.1.1 Growth faults..................... 88
7.1.2 Deformation faults.................. 89
7.1.3 Stacking fault parameters.............. 89
7.2 Notations for stacking sequences.............. 90
7.3 Reciprocal space of layered structures........... 91
7.4 Algorithms to simulate stacking faults........... 93
7.4.1 Growth faults..................... 94
7.4.2 Def ormation faults.................. 95
7.4.3 Ordering of faults................... 96
7.5 Example: Growth faults................... 97
7.6 Example: Deformation faults................ 101
7.7 Example: Wurtzite and zincblende structures....... 103
7.8 Example: Short-range ordered faults............ 104
7.9 Bibliography.......................... 108
8 Creating domain structures 113
8.1 Introduction.......................... 113
8.2 Domain types......................... 114
8.3 Definitions for a domain................... 115
8.4 Ordering and distribution of domains........... 121
8.5 Domain formation in Perovskites.............. 124
8.6 Example: Urea inclusion compounds............ 128
8.7 Bibliography.......................... 135
9 Creating nanoparticles 139
9.1 Overview............................ 139
9.2 Creating simple particles................... 140
9.3 PDF of nanoparticles..................... 145
9.4 Creating core-shell particles................. 150
9.5 Carbon nanotubes....................... 156
9.6 Bibliography.......................... 159
10 Analyzing disordered structures 161
10.1 Visualizing structures .................... 161
10.2 Occupancies.......................... 165
10.3 Finding neighbors ...................... 166
10.4 Distortions........................... 167
10.5 Calculating correlations................... 168
10.5.1 Occupational correlations.............. 168
10.5.2 Displacement correlations ............. 170
10.5.3 Correlation fields................... 171
10.6 Bond valence sums...................... 171
10.7 Bibliography.......................... 172
11 Refining disordered structures 175
11.1 Reverse Monte Carlo method................ 175
11.2 Length-scale dependent PDF refinements......... 178
11.3 Refining parameters of a disorder model ......... 180
11.3.1 The program DlFFEV................. 183
11.3.2 Required size of the simulated structure...... 186
11.3.3 Example: Simple disordered structure....... 188
11.3.4 Example: ZnSe Nanoparticles............ 195
11.4 Bibliography.......................... 201
A Appendix 205
A.I Contents of the CD-ROM .................. 205
A.2 Installation .......................... 205
A.3 Functional list of commands ................ 207
A.4 Answers to exercises..................... 210
A.5 DISCUS bibliography..................... 222
Index 227
|
| any_adam_object | 1 |
| author | Neder, Reinhard B. Proffen, Thomas |
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| callnumber-subject | QD - Chemistry |
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| dewey-ones | 548 - Crystallography |
| dewey-raw | 548.0285 |
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| dewey-sort | 3548.0285 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik |
| format | Book |
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| id | DE-604.BV036038507 |
| illustrated | Illustrated |
| indexdate | 2024-12-20T14:05:21Z |
| institution | BVB |
| isbn | 9780199233694 0199233691 |
| language | English |
| lccn | 2009275371 |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-018930434 |
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| owner_facet | DE-11 DE-29T DE-355 DE-BY-UBR DE-20 DE-384 |
| physical | IX, 228 S. Ill., graph. Darst. 26 cm. + 1 CD-ROM (4 3/4 in.) |
| publishDate | 2008 |
| publishDateSearch | 2008 |
| publishDateSort | 2008 |
| publisher | Oxford University Press |
| record_format | marc |
| series | International Union of Crystallography book series |
| series2 | International Union of Crystallography book series |
| spellingShingle | Neder, Reinhard B. Proffen, Thomas Diffuse scattering and defect structure simulations a cook book using the program DISCUS International Union of Crystallography book series DISCUS (Computer file) Datenverarbeitung Crystallography Data processing Kristallographie (DE-588)4033217-2 gnd Computersimulation (DE-588)4148259-1 gnd Diffuse Streuung (DE-588)4224575-8 gnd Kristall (DE-588)4033209-3 gnd Gitterbaufehler (DE-588)4125030-8 gnd |
| subject_GND | (DE-588)4033217-2 (DE-588)4148259-1 (DE-588)4224575-8 (DE-588)4033209-3 (DE-588)4125030-8 |
| title | Diffuse scattering and defect structure simulations a cook book using the program DISCUS |
| title_auth | Diffuse scattering and defect structure simulations a cook book using the program DISCUS |
| title_exact_search | Diffuse scattering and defect structure simulations a cook book using the program DISCUS |
| title_full | Diffuse scattering and defect structure simulations a cook book using the program DISCUS Reinhard B. Neder, Thomas Proffen |
| title_fullStr | Diffuse scattering and defect structure simulations a cook book using the program DISCUS Reinhard B. Neder, Thomas Proffen |
| title_full_unstemmed | Diffuse scattering and defect structure simulations a cook book using the program DISCUS Reinhard B. Neder, Thomas Proffen |
| title_short | Diffuse scattering and defect structure simulations |
| title_sort | diffuse scattering and defect structure simulations a cook book using the program discus |
| title_sub | a cook book using the program DISCUS |
| topic | DISCUS (Computer file) Datenverarbeitung Crystallography Data processing Kristallographie (DE-588)4033217-2 gnd Computersimulation (DE-588)4148259-1 gnd Diffuse Streuung (DE-588)4224575-8 gnd Kristall (DE-588)4033209-3 gnd Gitterbaufehler (DE-588)4125030-8 gnd |
| topic_facet | DISCUS (Computer file) Datenverarbeitung Crystallography Data processing Kristallographie Computersimulation Diffuse Streuung Kristall Gitterbaufehler |
| url | http://www.loc.gov/catdir/enhancements/fy0907/2009275371-b.html http://www.loc.gov/catdir/enhancements/fy0907/2009275371-d.html http://www.loc.gov/catdir/enhancements/fy0907/2009275371-t.html http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=018930434&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV005455767 |
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