New approach to the indexing of powder diffraction patterns using topographs

Kapitel in diesem Buch

1. Frontmatter I
2. Preface: The History of the European Powder Diffraction Conference IX
3. Editorial Notes XIII
4. European Powder Diffraction Conference Award for Young Scientists XV
5. European Powder Diffraction Conference Award for Distinguished Powder Diffractionists XVII
6. EPDIC Award for “Distinguished Powder Diffractionists” XIX
7. Table of Contents XXI
8. The EPDIC Award for Young Scientists Lecture 2008
9. The crystallography of flexibility: Local structure and dynamics in framework materials 1
10. I. METHOD DEVELOPMENT AND APPLICATION
11. I.1 Determination of Crystal Structure
12. New approach to the indexing of powder diffraction patterns using topographs 15
13. Two-level genetic algorithm for a full-profile fitting of X-ray powder patterns 21
14. Characterization of proteins by powder diffraction 27
15. Macromolecular powder diffraction: Structure solution via molecular replacement 33
16. Indexing magnetic structures and crystallographic distortions from powder diffraction: Brillouin zone indexing 39
17. I.2 Qualitative and Quantitative Phase Analysis
18. State-of-the-art and trends in quantitative phase analysis of geological and raw materials 47
19. The effects of particle statistics on Rietveld analysis of cement 53
20. Structural characterization of a coarse-grained transparent silicon carbide powder by a combination of powder diffraction techniques 61
21. I.3 Analysis of Microstructure and Macrostress
22. I.3.1 Residual Stresses
23. An experimental approach to the problem of transforming stress distributions from the LAPLACE- into real space 69
24. I.3.2 Line Broadening Analysis
25. A practical vision on Line Profile Analysis today and in the years to come 77
26. Debye equation versus Whole Powder Pattern Modelling: Real versus reciprocal space modelling of nanomaterials 85
27. Diffraction contrast factor of dislocations: The case of scheelite CaWO₄ 91
28. Thermally induced microstrain broadening in polycrystalline hexagonal zinc 97
29. The hkl dependences of microstrain and of macrostress-induced macrostrain; a comparison for intrinsically extremely anisotropic cementite, Fe₃C 103
30. I.4 Texture
31. A primer on whole through processing simulation understanding of deformation and annealing textures in low carbon steels 111
32. ECAP of Fe. Experiments and simulations of the in-elbow textures 117
33. Experiments and simulation evaluation in quartz veins textures in the Guamanes shear belt, Córdoba Pampean Ranges, Central Argentina 123
34. I.5 In-situ and Non-ambient Measurements
35. On the intensity distribution within Debye-Scherrer rings. What is different in high pressure experiments? Part I: Theory 139
36. On the intensity distribution within Debye-Scherrer rings. What is different in high pressure experiments? Part II: Practical application 147
37. II. INSTRUMENTAL
38. Coplanar grazing exit X-ray diffraction on thin polycrystalline films 157
39. Possibilities and limitations of X-ray diffraction using high-energy X-rays on a laboratory system 163
40. Advantages and disadvantages of fast XRPD measurement by using image-plate and rotating anode source 171
41. Diffracted-beam analyzer with multiple single crystals for high resolution parallel-beam X-ray diffraction 177
42. Comparison of two standards for powder X-ray diffractometry 183
43. Synchrotron beamline optics for X-ray powder diffraction under high-pressure conditions at the Siam Photon Laboratory 189
44. Texture research of metals and rocks on the KSN-2 neutron diffractometer 195
45. Modular in-situ reaction chamber design for time resolved diffraction 201
46. III. SOFTWARE
47. RETRIEVE – a system for XRPD phase and structure analysis 209
48. Structure determination from powder data: Mogul and CASTEP 215
49. Powder Shake-and-Bake Method 221
50. Large-scale distributed computing for accelerated structure solution 227
51. IV. MATERIALS
52. IV.1 Thin Layers
53. Time and thickness dependence of crystallization of amorphous magnetron deposited TiO₂ thin films 235
54. Formation of nickel hydrides in reactive plasmas 241
55. Interdiffusion and stress development in Ni-Cu thin film diffusion couples 247
56. IV.2 Nanocrystalline and Amorphous Materials
57. Nanocrystalline MgO powder materials prepared by sol-gel studied by X-ray diffraction and electron microscopy 255
58. IV.3 Metals and Alloys
59. IV.3.1 General
60. XRD investigation and thermal properties of [Ir(NH₃)₆][Co(C₂O₄)₃]•H₂O and [Co(NH₃)₆][Ir(C₂O₄)₃] — precursors for Co_0.50Ir_0.50 263
61. Ru – Re, Ru – Os, and Re – Os solid solutions – preparation under mild conditions, powder XRD investigation and phase diagram analysis 269
62. Application of neutron powder diffraction for the study of non-stoichiometric Ni₂MnGa based alloys 277
63. IV.3.2 Microstructure, Stress and Texture
64. Structural - phase state of maraging alloys 285
65. Rietveld quantitative phase analyses in iron alloys processed by mechanical alloying method 291
66. Effect of texture heterogeneities on the shape memory properties of rolled Fe-Mn-Si SMA 297
67. Texture and structure of grain boundary in Ni-Ti strip produced by twin roll casting technique 303
68. Temperature dependence of microstructure of Al-Ag-Zn alloys 309
69. Synchrotron investigations of non-uniformly shaped shot-peened samples 315
70. IV.4 Minerals and Inorganics
71. IV.4.1 Structural Changes, In-situ and Non-Ambient Investigations
72. Structures and properties of variously doped Mayenite investigated by neutron and synchrotron powder diffraction 323
73. In situ XRD investigation of Co₃O₄ reduction 329
74. Thermal instability of the tetragonally distorted structure of copper-iron materials 335
75. Powder diffraction studies of pressure-induced instabilities in orthorhombic LnGaO₃ 341
76. Magnesium titanate phases from xerogels by hot stage X-ray powder diffractometry 347
77. In situ synchrotron powder diffraction study of the thermal decomposition of cement-asbestos: Preliminary results 353
78. In-situ XRD investigations of the influence of PDADMAC on ettringite formation in cement systems 359
79. IV.4.2 Determination of Crystal Structure; Structure Refinement
80. Structural and spectroscopic properties of BaHfO₃: Eu – the issue of the dopant location in the host lattice 367
81. Investigation of stacking disorder in Li₂SnO₃ 375
82. X-ray diffraction studies of transition metal molybdates 381
83. Molybdates of p-bromoanilinium – synthesis and crystal structure of new catalytic materials 387
84. The Rietveld structure refinement of an exceptionally pure sample of clinoptilolite from Ecuador and its Na-, K-, and Ca-exchanged forms 395
85. Crystal structure of the group of optical materials Ln₂MeGe₄O₁₂ (Me = Ca, Mn) 401
86. Structural investigation on the (1-x)Pb(Mg_1/3Nb_2/3)O_3-xPbTiO₃ (x=0; 0.21) solid solution using powder diffraction 407
87. IV.4.3 Determination of Magnetic Structure, Magnetic Materials
88. Synthesis, structure and magnetic properties of Fe-doped tetragonal Li_0.95Mn_2.05O₄ 415
89. IV.4.4 Microstructure, Phase Analysis
90. Simulation of layer-faulting in Nb₂Co₇ intermetallic compound using DIFFaX+ 423
91. Structure and microstructure of Mg-vermiculite 429
92. Evolution of size and shape of mullite crystallites in triaxial porcelains 435
93. Crystallite size of kaolinites as indicator of different geochemical types of bauxite 441
94. Discrimination of bassanite and anhydrite III dehydrated from gypsum at different temperatures 447
95. High resolution X-ray powder diffraction measurements of the wet rust from the drinking water distribution system 453
96. Reaction sequences in the thermo-chemical treatment of sewage sludge ashes revealed by X-ray powder diffraction – A contribution to the European project SUSAN 459
97. Quantitative analysis of clay materials and thermal treated bricks 465
98. Mineral composition and stone conservation of cultural heritage building materials studied by PXRD 471
99. Anisotropic grain growth of bismuth titanate in molten salt fluxes 477
100. IV.5 Organic Materials
101. Nanophase-separated diblock copolymers: Structure investigations on PPMA-b-PMMA using X-ray scattering methods 485
102. Structure and polymorphism of trans mono-unsaturated triacylglycerols 491
103. Author Index XXXI