Using the Cambridge Structural Database to validate powder structures

Kapitel in diesem Buch

1. Frontmatter I
2. Preface IX
3. Editorial Notes XIII
4. European Powder Diffraction Conference Award XV
5. Table of Contents XVII
6. Powder diffraction studies on proteins: An overview of data collection approaches 1
7. I. METHOD DEVELOPMENT AND APPLICATION
8. I.1 Determination of Crystal Structure
9. Nanostructure studied using the atomic pair distribution function 17
10. Likelihood methods with protein powder diffraction data 27
11. The complementary use of solid state NMR and XRD to solve zeolite structures 33
12. Exploiting X-ray induced anisotropic lattice changes to improve intensity extraction in protein powder diffraction: Application to heavy atom detection 39
13. Aspects of validation in the structure determination of organic materials from powder X-ray diffraction data 45
14. Validation of magnetic structures 53
15. I.2 Qualitative and Quantitative Phase Analysis
16. New horizons for the structural characterization of stainless steel slags by X-ray powder diffraction 61
17. Method for quick estimation of the Sb³⁺/Sb⁵⁺ content ratio in ATO 67
18. Evaluation of the phase detection limit on filter-deposited dust particles from Antarctic ice cores 73
19. I.3 Analysis of Microstructure and Macrostress
20. I.3.1 Residual Stresses
21. In-situ investigation by X-ray diffraction and wafer curvature of phase formation and stress evolution during metal thin film – silicon reactions 81
22. Residual stress profile in ceramic laminates 91
23. I.3.2 Line Broadening Analysis
24. Powder diffraction characterization of stacking disorder 99
25. A Debye function based powder diffraction data analysis method 105
26. Illite crystallinity: Instrumental effect and its relation to crystallite size and lattice distortion 111
27. Size-related diffraction anomalies from strongly distorted nano-crystals 117
28. I.4 Texture
29. Rietveld texture analysis from diffraction images 125
30. Secondary extinction correction used in a novel method for improved XRD characterizations of textured materials: The case of thin films 131
31. II. INSTRUMENTAL
32. In-situ powder diffraction in high magnetic fields 139
33. Characterization of a high performance laboratory parallel-beam diffractometer – bridging the gap to the synchrotron 147
34. Design of powder diffraction beamline (BL-I11) at Diamond 153
35. In-situ analysis of crystallographic texture using high-energy X-rays 159
36. Installation of the high resolution TOF diffractometer at the Budapest Research Reactor 165
37. Stress and local texture measurements at the materials science diffractometer STRESS-SPEC at FRM-II 171
38. Versatile IBARAKI materials design neutron diffractometer at J-PARC 177
39. From powder diffraction to structure resolution of nanocrystals by precession electron diffraction 183
40. III. SOFTWARE
41. Powder pattern indexing and the dichotomy algorithm 191
42. EFLECH/INDEX – Another try of whole pattern indexing 197
43. Predicted corner-sharing titanium silicates 203
44. Using the Cambridge Structural Database to validate powder structures 209
45. Two-dimensional powder diffraction 215
46. IV. MATERIALS
47. IV.1 Thin Layers
48. X-ray diffraction analysis of an ε/γʹ – ironnitride compound double layer 223
49. Texture of submicron Ni-Mn-Ga films studied by X-ray diffraction at the ANKA synchrotron source 229
50. Texture and stress in nickel layers with incorporated zirconia particles 235
51. Growth of magnetron sputtered TiO₂ thin films studied by X-ray scattering 241
52. Study of crystallization of magnetron sputtered TiO₂ thin films by X-ray scattering 247
53. IV.2 Nanocrystalline and Amorphous Materials
54. Transition of nc-SiC powder surface into grain boundaries during sintering by molecular dynamics simulation and neutron powder diffraction 255
55. Evolution of the microstructure in nanocrystalline copper electrodeposits during room temperature storage 261
56. Melting of small silver clusters investigated by HT-GIXRD 267
57. The use of RDF analysis in the study of powder samples: Zirconia complex supported by clay and pseudoboehmite 273
58. RDF method application to phase analysis of X-ray amorphous products of gibbsite thermal activation 279
59. Study of nanoalloys formation mechanism from single-source precursors [M(NH₃)₅Cl](ReO₄)₂, M = Rh, Ir 283
60. Synthesis and thermal decomposition of the oxalatho cuprates(II) – [M(NH₃)₄][Cu(C₂O₄)₂]*3H₂O, M = Pt, Pd 289
61. IV.3 Metals and Alloys
62. IV.3.1 General
63. HT-XRD in the study of Cu-Li-Mg 299
64. Phase distribution of friction welded Ti6Al4V/γ-TAB 305
65. Mixed site occupancies in μ-Zr-Nb-Al by resonant powder diffraction 311
66. Gold leaf decoration on medieval islamic glazed ceramics – in search of technological features with XRD 317
67. IV.3.2 Microstructure, Stress and Texture
68. Use of generalised pole figures in the X-ray study of textured metal materials 327
69. Reconstruction of high-temperature deformation process by texture of the low-temperature phase as applied to Zrbased alloys 333
70. X-ray studies of nanostructured metals processed by severe plastic deformation 339
71. Microstructure evolution of nanocrystalline HITPERM and NANOPERM alloys: Insight from in-situ synchrotron radiation experiments 345
72. Time resolved in-situ synchrotron radiation diffraction investigation of grain-growth kinetics in magnetic nanocomposites 351
73. Triaxial residual stresses in composite tube from austenitic stainless steel with welded ferritic steel cladding 355
74. Neutron diffraction investigation of the residual stress gradient near stainless steel – zirconium alloy interface 361
75. IV.4 Minerals and Inorganics
76. IV.4.1 Structural Changes, In-situ and Non-Ambient Investigations
77. High temperature X-ray diffraction investigation of an aluminium-siliconcorundum system 369
78. Investigation of the βʹ to α-phase transformation temperature of (Ca_1-xMg_x)₃(PO₄)₂ solid solutions 375
79. Vacancies ordering in La³⁺_1-xBa²⁺_xFeO_3-δ perovskites 381
80. In-situ investigations of LiMn₂O₄ at high pressure 387
81. Structural study of pure silica and Gecontaining zeolite ITQ-24 393
82. Structure properties of chemisorbed methyl groups in the framework of faujasite zeolitic catalysts 399
83. Synchrotron radiation XRPD study on the early hydration of cements 411
84. Effect of interlayer cation and relative humidity on the hydration properties of a dioctahedral smectite 417
85. Time-resolved synchrotron X-ray powder diffraction study of biogenic nanomagnetite 423
86. Utilizing total scattering to study the Jahn-Teller transition in La_1-xCa_xMnO₃ 429
87. Neutron diffraction study of Pr_0.5Ca_0.5CoO_3-γ (γ=0 and 0.07) 435
88. Advances in the characterisation of domain switching in ferroelectric ceramics 441
89. The nature of special points on unit cell parameters temperature dependences for crystal substances 447
90. IV.4.2 Determination of Crystal Structure; Structure Refinement
91. Combined high resolution powder and single-crystal diffraction to determine the structure of Li^1+xCe^III_xCe^IV_6-xF₂₅ 455
92. Crystal Structure of the Ba₃MgSi₂O₈:Mn²⁺,Eu²⁺ phosphor for white light emitting diodes 461
93. Rietveld refinements of SnO₂ ceramic powders doped with ZnO, WO₃, CoO, Nb₂O₅ and MoO₃ 467
94. Synchrotron X-ray powder diffraction studies of solubility limits in the LiFe₅O₈-LiAl₅O₈ spinel solid solutions 471
95. Synchrotron X-ray diffraction study on the cation distribution in quaternary Li-Fe-Mn spinel oxides 477
96. Diffraction analysis of the lithium battery cathode material Li_1.2Mn_0.4Ni_0.3Co_0.1O₂ 483
97. Defect structure examination of Sn-doped indium oxide (ITO) 489
98. Modulation of Cu-O chain length in SmBa₂Cu₃O_6+δ, by Al doping and clustering 495
99. Simulation of the XRD patterns, structural properties of a synthetic Na-Hectorite exchanged Cu²⁺ and Ca²⁺ 503
100. IV.4.3 Determination of Magnetic Structure, Magnetic Materials
101. Intermediate phase in the oxidative hydrothermal synthesis of potassium jarosite, a model kagomé antiferromagnet 511
102. Neutron powder diffraction study on the magnetic ordering and structure of Li_xMn_3-x-yFe_yO₄ spinels 517
103. IV.4.4 Microstructure, Phase Analysis
104. Phase composition and thermal expansion behaviour of zirconium tungstate prepared by rapid sintering 525
105. X-ray phase analysis in leucite systems 531
106. Structural analysis by the Rietveld method and SEM of irradiated pseudoboehmite and Al₂O₃ 537
107. Rietveld refinement of ZrSiO₄: Application of a phenomenological model of anisotropic peak width 543
108. X-ray diffraction line broadening in dry grinding of kaolinite 549
109. IV.5 Organic Materials
110. Microstructure of energetic crystals – grain by grain via rocking curve 557
111. The presence of polymorphism in oxytetracycline hydrochloride shown by X-ray powder diffraction techniques 563
112. Synthesis and structural characterization of mixed transition metal derivatives of maleic acid: (M²⁺_0.5Fe²⁺_0.5)(C₄H₃O₄)^-₂·4H₂O (with M²⁺=Mn, Co, Ni, and Zn) using powder diffraction data 569
113. Structure determination and phase transition behaviour of mesitylene 575
114. Structures of transition metal hydroxyterephthalates 581
115. Analysis of intra- and intermolecular hydrogen bonding in androstane derivatives: A case study of steroids 587
116. Structures of magnesium and zinc long aliphatic chains carboxylates 593
117. The crystal structures of the β1 and β2 polymorphs of mono-unsaturated triacylglycerols and cocoa butter determined from high resolution powder diffraction data 599
118. Microphase separation in semifluorinated polyesters 605
119. Powder diffraction studies of organoammonium polymolibdates 611
120. Author Index XXIX