Diffuse x-ray scattering and models of disorder:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Oxford [u.a.]
Oxford Univ. Press
2004
|
| Ausgabe: | 1. publ. |
| Schriftenreihe: | International Union of Crystallography monographs on crystallography
16 Oxford science publications |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XIII, 266 S. Ill., graph. Darst. |
| ISBN: | 0198528582 |
Internformat
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Datensatz im Suchindex
| _version_ | 1804132869594939392 |
|---|---|
| adam_text | DIFFUSE X-RAY SCATTERING AND MODELS OF DISORDER T. R. WELBERRY INSTITUTE
OF ADVANCED STUDIES AUSTRALIAN NATIONAL UNIVERSITY OXFORD UNIVERSITY
PRESS CONTENTS I EXPERIMENT 1 MEASUREMENT OF DIFFUSE SCATTERING 3 1.1
INTRODUCTION 3 1.2 2D DATA COLLECTION 4 1.2.1 USING A LINEAR
POSITION-SENSITIVE DETECTOR 4 1.2.2 USING IMAGE-PLATES AT A SYNCHROTRON
9 1.3 3D DATA COLLECTION 10 1.3.1 USING AN AUTOMATIC IP DETECTOR 10
1.3.2 USING A CCD DETECTOR 15 1.4 DIFFUSE NEUTRON SCATTERING 17 1.5
ELECTRON DIFFRACTION 20 II DISORDER MODELS 2 DISORDER IN ONE DIMENSION
23 2.1 DIFFRACTION INTENSITY 23 2.2 ONE-DIMENSIONAL DISORDER*LAYER
STRUCTURES 24 2.3 CORRELATIONS AND SHORT-RANGE ORDER 26 2.4 RESTRICTIONS
ON CORRELATION COEFFICIENTS 26 3 PARTICULAR DISORDER MODELS 28 3.1 THE
SIMPLE MARKOV CHAIN 28 3.2 ALTERNATIVE TREATMENT FOR MARKOV
CHAINS*STOCHASTIC MATRICES 30 3.3 THE ID ISING MODEL 32 3.4 MODELS
INVOLVING SECOND-NEAREST-NEIGHBOUR AND MORE DISTANT INTERACTIONS 34
3.4.1 LINEAR FORM 34 3.4.2 NON-LINEAR FORM 37 3.5 SECOND-NEIGHBOUR ISING
MODEL 41 4 DISPLACEMENTS IN ONE DIMENSION 44 4.1 GENERAL 44 4.2
PERTURBED REGULAR LATTICE 44 4.3 DIFFRACTION FROM A PERTURBED REGULAR
LATTICE 46 4.4 REAL EXAMPLE OF A ID PERTURBED REGULAR LATTICE 47 5
DISORDER IN HIGHER DIMENSIONS 50 5.1 GENERAL CONSIDERATIONS 50 CONTENTS
5.2 A SIMPLE 2D MODEL OF DISORDER 51 5.2.1 SIMPLE LINEAR GROWTH MODEL, 5
= 0 53 5.2.2 SIMPLE GROWTH MODEL WITH CONSTRAINT, Y(L-J3) = -5 55 5.3
ISING MODELS AND GROWTH MODELS IN 2D 56 5.4 AN ALTERNATIVE APPROACH TO
GROWTH-DISORDER MODELS 62 5.5 A USEFUL PARAMETERISATION OF
GROWTH-DISORDER MODELS 64 5.6 GENERAL DISCUSSION OF BINARY MODELS 68 5.7
SOME SYMMETRY CONSIDERATIONS 69 5.8 DIRECT SYNTHESIS OF DISORDERED
DISTRIBUTIONS 70 DISPLACEMENTS IN TWO OR THREE DIMENSIONS 75 6.1
GAUSSIAN GROWTH-DISORDER MODELS IN 2D 75 6.2 GAUSSIAN GROWTH-DISORDER
MODELS*EXAMPLES 76 6.2.1 SIMPLE LATTICE WITH SMALL A 76 6.2.2 LATTICES
WITH LARGE A *PARACRYSTALS 76 6.3 GENERALISED GAUSSIAN MODELS 80 6.4
GAUSSIAN GROWTH-DISORDER MODELS IN 3D AND HIGHER 80 6.5 CONVERSION OF
GAUSSIAN TO BINARY VARIABLES 83 INTERACTIONS BETWEEN OCCUPANCIES AND
DISPLACEMENTS 87 7.1 GENERAL INTENSITY EXPRESSIONS 87 7.2 A POSSIBLE
ISING-LIKE MODEL FOR OCCUPATIONS AND DIS- PLACEMENTS 89 7.3 USE OF FORCE
MODELS AND MONTE CARLO SIMULATION 89 7.4 ILLUSTRATION OF THE MEANING OF
THE DIFFERENT INTENSITY COMPONENTS 90 7.5 SIZE-EFFECT AND MULTI-SITE
CORRELATIONS 92 III EXAMPLES OF REAL DISORDERED SYSTEMS
L,3-DIBROMO-2,5-DIETHYL-4,6-DIMETHYLBENZENE (BEMB2) 99 8.1 INTRODUCTION
99 8.2 SYMMETRY CONSIDERATIONS 99 8.2.1 Q = 0 MODULATIONS 99 8.2.2 Q ^ 0
MODULATIONS 101 8.3 CALCULATED DIFFRACTION PATTERNS 102 8.3.1 THE (0 KL)
SECTION . 102 8.3.2 THE HKH) SECTION . 105 8.4 DISPLACEMENT MODULATIONS
105 8.5 COMPARISON WITH CORRELATION DESCRIPTION 105 1
P-CHLORO-N-(/7-METHYL-BENZYLIDENE)ANILINE(MECL) 107 9.1 INTRODUCTION 107
9.2 CELL DATA 108 9.3 X-RAY DIFFUSE SCATTERING DATA 108 CONTENTS XI 9.4
THE AVERAGE STRUCTURE AND MODEL FOR THE DISORDER 109 9.5 MOLECULAR
INTERACTIONS AND MC SIMULATION 111 9.6 RESULTS 112 10 UREA INCLUSION
COMPOUNDS 117 10.1 INTRODUCTION 117 10.2 X-RAY DIFFUSE SCATTERING DATA
119 10.3 MONTE CARLO SIMULATION 119 10.3.1 ORDERING OF ALKANES 121
10.3.2 MODELLING INTERACTIONS WITH THE UREA FRAMEWORK 123 10.4
RELAXATION SIMULATION 124 10.5 RESULTS 125 11 MULLITE 128 11.1
INTRODUCTION 128 11.2 X-RAY DIFFUSE SCATTERING DATA 128 11.3 A SIMPLE
MODEL 129 11.4 RESULTS 133 11.5 CONCLUSIONS 135 12 WUSTITE 138 12.1
INTRODUCTION 138 12.2 X-RAY DIFFUSE SCATTERING DATA 139 12.3 SUMMARY OF
X-RAY DIFFRACTION FEATURES 140 12.4 PARACRYSTAL MODEL TO ACCOUNT FOR
DIFFRACTION FEATURES 141 12.5 RELAXATION OF STRUCTURE AROUND DEFECTS 142
12.6 EFFECT OF CLUSTER, VOLUME FRACTION 145 12.7 EFFECT OF CLUSTER-SIZE
148 13 CUBIC STABILISED ZIRCONIAS 149 13.1 INTRODUCTION . 149 13.2 MODEL
FOR RELAXATION , 152 13.3 VACANCY ORDERING VIA MC SIMULATION OF PAIR
CORRELA- TIONS 153 13.4 MULTI-SITE CORRELATIONS 156 13.5 MODULATION-WAVE
DIRECT SYNTHESIS OF VACANCY DISTRIBU- TIONS . 157 14 AUTOMATIC
REFINEMENT OF A MONTE CARLO MODEL 160 14.1 INTRODUCTION 160 14.2 X-RAY
DIFFUSE SCATTERING DATA 162 14.3 MONTE CARLO MODEL 162 14.3.1 ORDERING
OF (+/-) ORIENTATIONS 164 14.3.2 CENTRE OF MASS DISPLACEMENTS 165 14.3.3
ORIENTATIONAL RELAXATION 166 14.3.4 REFINEMENT PROCEDURE 167 CONTENTS
14.4 CALCULATION OF DIFFRACTION PATTERNS 167 14.5 LEAST-SQUARES 168 14.6
ESTIMATION OF THE DIFFERENTIALS, D A// DP T 169 14.7 PROGRESS OF
REFINEMENT 170 14.8 DISCUSSION OF SOLUTION 173 14.9 CONCLUSION 173 15
FURTHER APPLICATIONS OF THE AUTOMATIC MONTE CARLO METHOD 177 15.1
INTRODUCTION 177 15.2 BENZIL, C 14 H L0 O 2 178 15.2.1 X-RAY DIFFUSE
SCATTERING DATA 178 15.2.2 STRUCTURE SPECIFICATION 179 15.2.3
INTERMOLECULARINTERACTIONS 181 15.2.4 MC SIMULATION 182 15.2.5 AUTOMATIC
FITTING OF MC MODEL 184 15.3
P-METHYL-/V-(P-CHLORO-BENZYLIDENE)ANILINE(CLME) 187 15.3.1 X-RAY DIFFUSE
SCATTERING DATA 187 15.3.2 STRUCTURE SPECIFICATION 188 15.3.3
INTERMOLECULAR INTERACTIONS 189 15.3.4 OCCUPANCY DISTRIBUTIONS 192
15.3.5 MC SIMULATION 192 15.3.6 RESULTS FOR CIME 195 15.4 CONCLUSION 197
16 DISORDER INVOLVING MULTI-SITE INTERACTIONS 199 16.1 INTRODUCTION 199
16.2 OXYGEN/FLUORINE ORDERING IN K 3 MOO 3 F 3 199 16.2.1 OBSERVED
DIFFUSE SCATTERING PATTERNS 200 16.2.2 CHEMICAL CONSTRAINT FOR K 3 MOO 3
F 3 201 16.2.3 MC SIMULATION USING A SIMPLE CONSTRAINT 203 16.3
SHORT-RANGE ORDER IN (BI 15 ZN O5 )(ZN O5 NB ] 5 )O 7 206 16.3.1
OBSERVED DIFFUSE SCATTERING PATTERNS 206 16.3.2 CHEMICAL CONSIDERATIONS
208 16.3.3 MC SIMULATON OF OCCUPANCY DISORDER 210 16.3.4 MC SIMULATON OF
SIZE-EFFECT DISTORTIONS 213 16.4 CONCLUSION 215 17 STRAIN EFFECTS IN
DISORDERED CRYSTALS 218 17.1 INTRODUCTION 218 17.2 A SIMPLE POTENTIAL
USED IN SOL-GEL SYSTEMS 219 17.2.1 SIMULATION ON A SQUARE LATTICE 220
17.2.2 SIGNIFICANCE OF THE MODIFIED LENNARD-JONES PO- TENTIAL RESULT 221
17.3 CUBIC STABILISED ZIRCONIA 223 CONTENTS XIII 17.3.1 MODEL FOR LOCAL
STRUCTURE 225 17.3.2 ORIGIN OF STRAIN 225 17.3.3 RESULTS OF MC
SIMULATION 226 17.4 THE ORGANIC INCLUSION COMPOUND DIDECYLBENZENE/UREA
228 17.4.1 RESULTS OF MC SIMULATION 230 17.5 THE DIFFUSE HOLE IN BEMB2
231 17.5.1 BACKGROUND 231 17.5.2 MC SIMULATION OF THE DIFFUSE HOLE
EFFECT 233 17.6 CONCLUSION 234 18 MISCELLANEOUS EXAMPLES 237 18.1
INTRODUCTION 237 18.2 THE DEFECT STRUCTURE OF THE ZEOLITE MORDENITE 237
18.2.1 BACKGROUND 237 18.2.2 COMPUTER SIMULATIONS 240 18.3 THE DEFECT
STRUCTURE OF SODIUM BISMUTH TITANATE 244 18.3.1 BACKGROUND 244 18.3.2 MC
SIMULATION*SRO 245 18.3.3 MC SIMULATION*GP ZONES 246 18.4
SIZE-EFFECT -LIKE DISTORTIONS IN QUASICRYSTALLINE STRUC- TURES 249
18.4.1 BACKGROUND 249 18.4.2 MC SIMULATION 252 18.4.3 DIFFRACTION
PATTERNS 253 REFERENCES 257 INDEX 263
|
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| indexdate | 2024-07-09T19:59:41Z |
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| isbn | 0198528582 |
| language | English |
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| physical | XIII, 266 S. Ill., graph. Darst. |
| publishDate | 2004 |
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| publisher | Oxford Univ. Press |
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| series2 | International Union of Crystallography monographs on crystallography Oxford science publications |
| spelling | Welberry, Thomas R. Verfasser aut Diffuse x-ray scattering and models of disorder T. R. Welberry 1. publ. Oxford [u.a.] Oxford Univ. Press 2004 XIII, 266 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier International Union of Crystallography monographs on crystallography 16 Oxford science publications X-ray crystallography X-rays Scattering Diffuse Streuung (DE-588)4224575-8 gnd rswk-swf Röntgenstreuung (DE-588)4178324-4 gnd rswk-swf Röntgenstreuung (DE-588)4178324-4 s Diffuse Streuung (DE-588)4224575-8 s 1\p DE-604 International Union of Crystallography International Union of Crystallography monographs on crystallography 16 (DE-604)BV005455767 16 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=012872504&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Welberry, Thomas R. Diffuse x-ray scattering and models of disorder X-ray crystallography X-rays Scattering Diffuse Streuung (DE-588)4224575-8 gnd Röntgenstreuung (DE-588)4178324-4 gnd |
| subject_GND | (DE-588)4224575-8 (DE-588)4178324-4 |
| title | Diffuse x-ray scattering and models of disorder |
| title_auth | Diffuse x-ray scattering and models of disorder |
| title_exact_search | Diffuse x-ray scattering and models of disorder |
| title_full | Diffuse x-ray scattering and models of disorder T. R. Welberry |
| title_fullStr | Diffuse x-ray scattering and models of disorder T. R. Welberry |
| title_full_unstemmed | Diffuse x-ray scattering and models of disorder T. R. Welberry |
| title_short | Diffuse x-ray scattering and models of disorder |
| title_sort | diffuse x ray scattering and models of disorder |
| topic | X-ray crystallography X-rays Scattering Diffuse Streuung (DE-588)4224575-8 gnd Röntgenstreuung (DE-588)4178324-4 gnd |
| topic_facet | X-ray crystallography X-rays Scattering Diffuse Streuung Röntgenstreuung |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=012872504&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV005455767 |
| work_keys_str_mv | AT welberrythomasr diffusexrayscatteringandmodelsofdisorder |