Ninth European Powder Diffraction Conference: Prague, September 2-5, 2004

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Ninth European Powder Diffraction Conference

Prague, September 2-5, 2004

Language: English

Published/Copyright: 2006

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Volume 23 | Zeitschrift für Kristallographie / Supplemente

About this book

Zeitschrift für Kristallographie. Supplement Volume 23 presents the complete Proceedings of all contributions to the IX European Powder Diffraction Conference in Prague 2004:

Method Development and Application
Instrumental
Software Development
Materials

Supplement Series of Zeitschrift für Kristallographie publishes Proceedings and Abstracts of international conferences on the interdisciplinary field of crystallography.

Topics

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Frontmatter
I

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Preface: Condensation of Scientific Knowledge on Powder Diffraction
VII

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Editorial Notes
XIII

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European Powder Diffraction Conference Award
XV

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Table of Contents
XVII

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I. METHOD DEVELOPMENT AND APPLICATION
I.1 Determination of Crystal Structure
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Protein polycrystallography
3
R. B. Von Dreele, P. L. Lee and Y. Zhang

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Using the parallel tempering algorithm to overcome complex problems in structure determination of inorganic materials with laboratory X-rays
9
T. Bataille, N. Mahé, E. Le Fur, J.-Y. Pivan and D. Louër

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Molecular crystal structures from powder X-ray diffraction techniques
15
Eugene Y. Cheung and Kenneth D.M. Harris

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On the uncertainty of lattice parameters refined from neutron diffraction data
21
B. Peplinski, D. M. Többens, W. Kockelmann and R. M. Ibberson

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I.2 Qualitative and Quantitative Phase Analysis
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Application of the Rietveld method to the severely superimposed diffraction patterns of technical products containing a large number of solid solution phases
29
B. Peplinski, P. Köcher and G. Kley

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Application of X-ray diffraction in forensic science
35
Marek Kotrlý

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I.3 Analysis of Microstructure and Macrostress
I.3.1 Residual Stresses
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Diffraction stress analysis of grain interaction in polycrystalline materials
43
U. Welzel, S. Fréour, A. Kumar and E. J. Mittemeijer

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Accurate absolute peak positions for multiple {hkl} residual stress analysis by means of misalignment corrections
49
Arnold C. Vermeulen

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Diffraction stress analysis of strongly fibre-textured gold layers
55
A. Kumar, U. Welzel and E.J. Mittemeijer

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Residual stress measurement of gold artefacts by Debye ring analysis
61
P. Zanola, D. Benedetti, E. Bontempi, V. Villa, G. Baronio, M. Tosti, R. Roberti and L. E. Depero

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X-ray residual stress measurement in titanium nitride thin films
67
M. Dopita and D. Rafaja

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I.3.2 Line Broadening Analysis
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Dislocation line broadening
75
R. Kužel

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Considerations concerning Wilkens’ theory of dislocation line-broadening
81
N. Armstrong, M. Leoni and P. Scardi

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Momentum method applied to evaluation of size and strain in ball-milled iron
87
A. Borbély, A. Révész and I. Groma

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Microstructure of severely deformed metals from X-ray line profile analysis
93
J. Gubicza, N. H. Nam, K. Máthis and V. V. Stolyarov

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Burgers Vector Populations in hot rolled titanium determined by X-ray Peak Profile Analysis
99
I. C. Dragomir, G. A. Castello-Branco, G. Ribarik, H. Garmestani, T. Ungar and R. L. Snyder

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Spatial fluctuations of the microstructure during deformation of Cu single crystals
105
M. Kerber, E. Schafler, P. Hanak, G. Ribàrik, S. Bernstorff, T. Ungàr and M. Zehetbauer

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Analysis of polydisperse ball-milled fluorite powders using a full pattern technique
111
M. Leoni, G. De Giudici, R. Biddau, M. D'Incau and P. Scardi

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Anisotropic microstrain broadening due to compositional inhomogeneities and its parametrisation
117
A. Leineweber and E. J. Mittemeijer

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X-ray diffraction from epitaxial thin films: an analytical expression of the line profiles accounting for microstructure
123
A. Boulle, R. Guinebretière and A. Dauger

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Microstructure of post-deformed ECAPTi investigated by Multiple X-Ray Line Profile Analysis
129
E. Schafler, K. Nyilas, S. Bernstorff, L. Zeipper, M. Zehetbauer and T. Ungàr

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The Dislocation-Structure and Crystallite- Size in Forsterite (Olivine) Deformed at 1400 °C by 11 GPa
135
Krisztián Nyilas, Hélène Couvy, Patrick Cordier and Tamás Ungár

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Diffuse X-ray scattering from GaN/SiC (0001) thin films
141
S. Daniš and V. Holý

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Test of applicability of some powder diffraction tools to nanocrystals
147
Z. Kaszkur

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Influence of coherent connection of crystalline blocks on the diffraction pattern of nanostructured materials
155
S.V. Cherepanova and S.V. Tsybulya

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I.4 Texture
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Automated Crystal Orientation Measurement by backscatter Kikuchi diffraction
163
Robert A. Schwarzer

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A simple technique for correcting diffraction intensities for the effects of preferred orientation in calcite samples
169
S. Battaglia and L. Leoni

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Influence of extinction phenomenon on determination of the orientation distribution function
175
G. Gómez-Gasga, T. Kryshtab, J. Palacios-Gómez and A. de Ita de la Torre

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II. INSTRUMENTAL
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First test measurements at the new structure powder diffractometer (SPODI) at the FRM-II
183
R. Gilles, M. Hoelzel, M. Schlapp, F. Elf, B. Krimmer, H. Boysen and H. Fuess

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EXED – the new Extreme Environment Diffractometer at the Hahn-Meitner-Institut Berlin
189
J. Peters, K. Lieutenant, D. Clemens and F. Mezei

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R2D2: a new neutron powder diffractometer at NFL
195
A. Wannberg, M. Grönros, A. Mellergård, L-E. Karlsson, R. G. Delaplane and B. Lebech

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Bent perfect crystal monochromator at the monochromatic focusing condition
199
Y. N. Choi, S. A. Kim, S. K. Kim, S. B. Kim, C. H. Lee, P. Mikula and M. Vrána

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Multiple-reflection neutron bent-perfect-crystal (BPC) monochromator
205
P. Mikula, M. Vrána and V. Wagner

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Wavelength calibration in conventional SANS setup with a mechanical velocity selector
211
L. Almásy, A. Len, M. Markó and E. Rétfalvi

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Neutron RTOF diffractometer FSD for residual stress investigation
217
A. M. Balagurov, G. D. Bokuchava, E. S. Kuzmin, A. V. Tamonov and V. V. Zhuk

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III. SOFTWARE DEVELOPMENT
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Indexing with the successive dichotomy method, DICVOL04
225
D. Louër and A. Boultif

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Powder3D: An easy to use program for data reduction and graphical presentation of large numbers of powder diffraction patterns
231
B. Hinrichsen, R. E. Dinnebier and M. Jansen

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BRASS, the Bremen Rietveld analysis and structure suite
237
J. Birkenstock, R.X. Fischer and T. Messner

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FAULTS, a new program for refinement of powder diffraction patterns from layered structures
243
M. Casas-Cabanas, J. Rodríguez-Carvajal and M.R. Palacín

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PM2K: a flexible program implementing Whole Powder Pattern Modelling
249
M. Leoni, T. Confente and P. Scardi

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Calculating the peak shape of axially focussing powder diffractometers
255
D. M. Többens

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IV. MATERIALS
IV.1 Thin Layers
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X-ray scattering from interface dislocations in highly mismatched oxide epitaxial films
263
R. Guinebretière, A. Boulle, O. Masson and A. Dauger

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Influence of magnetron sputtering conditions on the parameters of TiN coatings on steel substrates
269
R. Mirchev, V. Antonov, I. Iordanova and P. J. Kelly

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Structural and microstructural characterisation of ZrN coatings for decorative applications
275
P. Zanola, E. Bontempi, M. Gelfi, M. Tosti, R. Roberti and L. E. Depero

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Chalcogenide films on glass substrate as attenuators of X-ray radiation
281
S. R. Lukić, D. M. Petrović, G. R. Štrbac and D. D. Štrbac

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Effect of annealing conditions on structural transformation of ZnS thin film
287
T. Kryshtab, J. Palacios Gómez and M. Mazin

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Electrocrystallization of Pt layers onto Au substrates; an X-ray diffraction study
293
I. Yu. Molina, L. M. Plyasova, S. V. Cherepanova, E. R. Savinova and G. A. Tsirlina

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Residual stress mapping in the zirconia electrolyte layer of a high-temperature solid oxide fuel cell
299
Werner Fischer and Günther Blass

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Ultrashort period Cu/Si and Ni/C multilayers for X-ray mirrors
305
M. Jergel, M. Ožvold, R. Senderák, Š. Luby and E. Majková

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IV.2 Nanocrystalline Materials
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Microstructure of nanocrystalline materials studied by powder diffraction
313

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Preparation and characterization of isometric gold nanoparticles with pre-calculated size
319
M. Šlouf, R. Kužel and Z. Matěj

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Bulk characterization of multiwall carbon nanotubes
325
Jette Oddershede and Kenny Ståhl

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Neutron diffraction studies of the atomic vibrations of bulk and surface atoms of nanocrystalline SiC
331
S. Stel’makh, E. Grzanka, Y. Zhao, W. Palosz and B. Palosz

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Phase transition in nanocrystalline ZnO
337
E. Grzanka, S. Gierlotka, S. Stelmakh, B. Palosz, T. Strachowski, A. Swiderska-Sroda, G. Kalisz, W. Lojkowski and F. Porsch

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IV.3 Metals and Alloys
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Study of martensitic transformation in fatigued stainless steel by neutron diffraction stress analysis
345
Yu. V. Taran, M. R. Daymond, E. C. Oliver and J. Schreiber

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The evaluation of the kinetics of ordering processes in Ni_1+δSn (δ = 0.35, 0.50) by X-ray powder diffraction
351
A. Leineweber and E.J. Mittemeijer

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In situ neutron diffraction study of the low cycle fatigue of the α−γ duplex stainless steel
357
P. Lukáš, O. Muránsky, J. Polák and P. Jenčuš

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SANS investigation of precipitate microstructure in nickel-base superalloys Waspaloy and DT750
363
P. Strunz, J. Zrník, T. Seliga and H. J. Penkalla

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Diffraction analysis of iron materials after surface machining
369
M. Čerňanský, N. Ganev, J. Barcal, J. Drahokoupil and K. Kolařík

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Non-destructive phase analysis and residual stresses measurement using grazing angle X-ray diffraction geometry
375
S. J. Skrzypek, J. Jeleńkowski, T. Borowski, W. Ratuszek and T. Wierzchoń

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Thermal stability of the microstructure of severely deformed copper
381
L. Balogh, J. Gubicza, R. J. Hellmig, Y. Estrin and T. Ungár

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Archaeometric study of Dutch Tin-Lead spoon fragments from Amsterdam: 1500–1775 AD. A neutron diffraction study
387
D. Visser, W. Kockelmann, P. Hallebeek, J. Veerkamp and W. Krook

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Characterisation of radiation-induced precipitates in reactor pressure vessel steels
393
J. Šaroun, J. Kočík, E. Garcia-Matres, O. Muraňský and P. Strunz

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Structure analysis of NiZr₂ in reciprocal and real space
399
N. Mattern, J. Sakowski and C. Baehtz

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In situ high temperature XRD studies of the crystallisation of melt-spun Mg₇₇Ni₁₈Y₅
405
A. Teresiak, A. Gebert, M. Savyak, N. Mattern and M. Uhlemann

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Complex intermetallic compounds in the Mg-Ir system solved by powder diffraction
411
Radovan Černý, Guillaume Renaudin, Yaroslav Tokaychuk and Vincent Favre-Nicolin

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IV.4 Minerals and Inorganics
IV.4.1 Structural Changes, Non-Ambient Conditions
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Low temperature SR-XRPD study of åkermanite-gehlenite solid solution
419
M. Merlini, M. Gemmi and G. Artioli

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Study of the structural evolution and selectivity of Wyoming montmorillonite in relation with the concentration of Cu²⁺ and Ni²⁺
425
W. Oueslati, H. Ben Rhaiem, M.S. Karmous, S. Naaman and A. Ben Haj Amara

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The interlayer structure and thermal behavior of Cu and Ni montmorillonites
431
M. S. Karmous, H. Ben Rhaiem, S. Naamen, W. Oueslati and A. Ben Haj Amara

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Structural characterisation of hightemperature K-exchanged sodalite
437
M. Dapiaggi, G. Artioli, C. Mazzocchia and M. Merlini

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A time-resolved X-ray powder diffraction method to trace the decomposition of PdB_y solid solutions
443
T. G. Berger, A. Leineweber, E. J. Mittemeijer and M. Knapp

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γʹ-Fe₄N formation in decomposing ε-Fe₃N: A powder diffraction study using synchrotron radiation
449
T. Liapina, A. Leineweber, E. J. Mittemeijer, M. Knapp, C. Baehtz, Z. Q. Liu, K. Mitsuishi and K. Furuya

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X – ray powder diffraction study of leucite crystallisation
455
M. Novotna and J. Maixner

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Neutron diffraction structure study of borosilicate based matrix glasses
461
M. Fábián, E. Sváb, Gy. Mészáros, L. Kőszegi, L. Temleitner and E. Veress

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Neutron diffraction studies of temperature induced phase transitions in Rb₂KFeF₆ elpasolite
467
S. G. Vasilovsky, V. V. Sikolenko, A. I. Beskrovny, A. V. Belushkin, I. N. Flerov, A. Tressaud and A. M. Balagurov

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IV.4.2 Determination of Crystal Structure
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Cation distribution in Li₂M(II)Sn₃O₈, M(II) = Mg, Co, Fe
475
T. Trendafilova, D. Kovacheva, K. Petrov and A. Hewat

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Crystal structure of the monoclinic Ba₂MgSi₂O₇ persistent luminescence material
481
T. Aitasalo, J. Hölsä, T. Laamanen, M. Lastusaari, L. Lehto, J. Niittykoski and F. Pellé

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Cation distributions in fully hydrated Sr-and Rb- bicationic zeolites: an X-ray anomalous powder diffraction study
487
H. Palancher, C. Pichon, J. L. Hodeau, J. F. Bérar, J. Lynch, B. Rebours and J. Rodriguez-Carvajal

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Model of structure disorder of illite: preliminary results
493
S. Ferrari, A. F. Gualtieri, G. H. Grathoff and M. Leoni

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XRD study of the stacking mode of the nacrite/alkali halides complexes
499
S. Naamen, H. Ben Rhaïem, M. S. Karmous and A. Ben Haj Amara

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Crystal structure determination and Rietveld refinement of rosasite and mcguinnessite
505
N. Perchiazzi

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Rietveld analysis of polytypic Zn_1−xMg_xSe and Zn_1−x−yMg_xBeySe solid solutions
511
R. Minikayev, W. Paszkowicz, F. Firszt, H. Męczyńska and A. Marasek

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A proposition for the structure of ammonium hydrogen (acid) urate from uroliths
517
P. Friedel, J. Bergmann, R. Kleeberg and G. Schubert

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X-ray powder diffraction data of synthetic ß- Tricalcium Phosphate
523
M. Ermrich and F. Peters

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Distribution of sodium cations and chemisorbed methyl groups in the structure of NaX and NaLSX zeolite catalysts by powder neutron diffraction and ¹³C NMR
529
S. Vratislav, M. Dlouhá and V. Bosáček

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IV.4.3 Determination of Magnetic Structure, Magnetic Materials
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Structural and magnetic study of magnetoelectric perovskite Sr₂CoMoO₆
537
S. A. Ivanov, S.-G. Eriksson, R. Tellgren, H. Rundlöf and M. Tssegai

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Crystal structure and magnetism of Pr[Fe(CN)₆]·4D₂O
543
V. Kavečanský, M. Mihalik, S. Maťaš, Z. Mitróová and M. Lukáčová

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IV.4.4 Microstructure, Phase Analysis
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Microstructure of crystalline phases in electrotechnical porcelains
551
J. M. Amigó, F. J. Serrano, M. A. Kojdecki, J. Bastida, V. Esteve and M. M. Reventós

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Micro(nano)structure of the glacial state in triphenyl phosphite (TPP)
557
P. Derollez, A. Hédoux, Y. Guinet, J. Lefebvre, M. Descamps and O. Hernandez

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Correlation between texture and tabletting properties of some pharmaceutical tablets
563
M. Koivisto, E. Suihko and V.-P. Lehto

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Incrustation of precious stones in dental apatite
569
L. Bucio, I. A. Belío-Reyes, J. A. Rodríguez, M. N. Orta, J. Arenas-Alatorre, C. Magaña and R. Velázquez

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Microstructural analysis of ZnO from different aqueous synthesis routes
575
G. Vanhoyland, D. Mondelaers, H. Van den Rul, J. D'Haen, L.C. Van Poucke and J. Mullens

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The effect of Al and Gd doping on the structure, microstructure and thermal expansion of gallium nitride (GaN)
581
Z. K. Heiba, Sameh Ahmed, Ali Abo-Shama and Karimat El-Sayed

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Quantitative phase analysis of ordinary Portland cements using synchrotron radiation powder diffraction
587
A. G. De la Torre, A. Cabeza, E. R. Losilla and M. A. G. Aranda

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IV.5 Organic Materials
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Ab initio structure determination of two anhydrous forms of α-lactose by powder X-ray diffraction
595
C. Platteau, J. Lefebvre, S. Hemon, F. Affouard, J. F. Willart and P. Derollez

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Structure determination of 1-pentanol (C₅H₁₂O) at 183 K
601
M. Ramírez-Cardona, J. C. Escamilla-Casas, M. A. Cuevas-Diarte and I. Barajas-Rosales

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Crystallographic texture changes of wood due to air parameter variations
607
J. T. Bonarski and W. Olek

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Poly(ethylene glycol) interactions with proteins
613
J. Hašek

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Author Index
xxvii

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Publishing information

Pages and Images/Illustrations in book

eBook published on:

October 29, 2015

eBook ISBN:

9783486992526

Paperback published on:

November 13, 2015

Paperback ISBN:

9783486992519

Pages and Images/Illustrations in book

Front matter:

36

Main content:

618

https://doi.org/10.1524/9783486992526

eBook ISBN: 9783486992526

Paperback ISBN: 9783486992519

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Ninth European Powder Diffraction Conference

Overview

About this book

Topics

Table of contents

Frontmatter

Preface: Condensation of Scientific Knowledge on Powder Diffraction

Editorial Notes

European Powder Diffraction Conference Award

Table of Contents

Protein polycrystallography

Using the parallel tempering algorithm to overcome complex problems in structure determination of inorganic materials with laboratory X-rays

Molecular crystal structures from powder X-ray diffraction techniques

On the uncertainty of lattice parameters refined from neutron diffraction data

Application of the Rietveld method to the severely superimposed diffraction patterns of technical products containing a large number of solid solution phases

Application of X-ray diffraction in forensic science

Diffraction stress analysis of grain interaction in polycrystalline materials

Accurate absolute peak positions for multiple {hkl} residual stress analysis by means of misalignment corrections

Diffraction stress analysis of strongly fibre-textured gold layers

Residual stress measurement of gold artefacts by Debye ring analysis

X-ray residual stress measurement in titanium nitride thin films

Dislocation line broadening

Considerations concerning Wilkens’ theory of dislocation line-broadening

Momentum method applied to evaluation of size and strain in ball-milled iron

Microstructure of severely deformed metals from X-ray line profile analysis

Burgers Vector Populations in hot rolled titanium determined by X-ray Peak Profile Analysis

Spatial fluctuations of the microstructure during deformation of Cu single crystals

Analysis of polydisperse ball-milled fluorite powders using a full pattern technique

Anisotropic microstrain broadening due to compositional inhomogeneities and its parametrisation

X-ray diffraction from epitaxial thin films: an analytical expression of the line profiles accounting for microstructure

Microstructure of post-deformed ECAPTi investigated by Multiple X-Ray Line Profile Analysis

The Dislocation-Structure and Crystallite- Size in Forsterite (Olivine) Deformed at 1400 °C by 11 GPa

Diffuse X-ray scattering from GaN/SiC (0001) thin films

Test of applicability of some powder diffraction tools to nanocrystals

Influence of coherent connection of crystalline blocks on the diffraction pattern of nanostructured materials

Automated Crystal Orientation Measurement by backscatter Kikuchi diffraction

A simple technique for correcting diffraction intensities for the effects of preferred orientation in calcite samples

Influence of extinction phenomenon on determination of the orientation distribution function

First test measurements at the new structure powder diffractometer (SPODI) at the FRM-II

EXED – the new Extreme Environment Diffractometer at the Hahn-Meitner-Institut Berlin

R2D2: a new neutron powder diffractometer at NFL

Bent perfect crystal monochromator at the monochromatic focusing condition

Multiple-reflection neutron bent-perfect-crystal (BPC) monochromator

Wavelength calibration in conventional SANS setup with a mechanical velocity selector

Neutron RTOF diffractometer FSD for residual stress investigation

Indexing with the successive dichotomy method, DICVOL04

Powder3D: An easy to use program for data reduction and graphical presentation of large numbers of powder diffraction patterns

BRASS, the Bremen Rietveld analysis and structure suite

FAULTS, a new program for refinement of powder diffraction patterns from layered structures

PM2K: a flexible program implementing Whole Powder Pattern Modelling

Calculating the peak shape of axially focussing powder diffractometers

X-ray scattering from interface dislocations in highly mismatched oxide epitaxial films

Influence of magnetron sputtering conditions on the parameters of TiN coatings on steel substrates

Structural and microstructural characterisation of ZrN coatings for decorative applications

Chalcogenide films on glass substrate as attenuators of X-ray radiation

Effect of annealing conditions on structural transformation of ZnS thin film

Electrocrystallization of Pt layers onto Au substrates; an X-ray diffraction study

Residual stress mapping in the zirconia electrolyte layer of a high-temperature solid oxide fuel cell

Ultrashort period Cu/Si and Ni/C multilayers for X-ray mirrors

Microstructure of nanocrystalline materials studied by powder diffraction

Preparation and characterization of isometric gold nanoparticles with pre-calculated size

Bulk characterization of multiwall carbon nanotubes

Neutron diffraction studies of the atomic vibrations of bulk and surface atoms of nanocrystalline SiC

Phase transition in nanocrystalline ZnO

Study of martensitic transformation in fatigued stainless steel by neutron diffraction stress analysis

The evaluation of the kinetics of ordering processes in Ni1+δSn (δ = 0.35, 0.50) by X-ray powder diffraction

In situ neutron diffraction study of the low cycle fatigue of the α−γ duplex stainless steel

SANS investigation of precipitate microstructure in nickel-base superalloys Waspaloy and DT750

Diffraction analysis of iron materials after surface machining

Non-destructive phase analysis and residual stresses measurement using grazing angle X-ray diffraction geometry

Thermal stability of the microstructure of severely deformed copper

Archaeometric study of Dutch Tin-Lead spoon fragments from Amsterdam: 1500–1775 AD. A neutron diffraction study

Characterisation of radiation-induced precipitates in reactor pressure vessel steels

Structure analysis of NiZr2 in reciprocal and real space

In situ high temperature XRD studies of the crystallisation of melt-spun Mg77Ni18Y5

Complex intermetallic compounds in the Mg-Ir system solved by powder diffraction

Low temperature SR-XRPD study of åkermanite-gehlenite solid solution

Study of the structural evolution and selectivity of Wyoming montmorillonite in relation with the concentration of Cu2+ and Ni2+

The interlayer structure and thermal behavior of Cu and Ni montmorillonites

Structural characterisation of hightemperature K-exchanged sodalite

The evaluation of the kinetics of ordering processes in Ni_1+δSn (δ = 0.35, 0.50) by X-ray powder diffraction

Structure analysis of NiZr₂ in reciprocal and real space

In situ high temperature XRD studies of the crystallisation of melt-spun Mg₇₇Ni₁₈Y₅

Study of the structural evolution and selectivity of Wyoming montmorillonite in relation with the concentration of Cu²⁺ and Ni²⁺

A time-resolved X-ray powder diffraction method to trace the decomposition of PdB_y solid solutions

γʹ-Fe₄N formation in decomposing ε-Fe₃N: A powder diffraction study using synchrotron radiation

Neutron diffraction studies of temperature induced phase transitions in Rb₂KFeF₆ elpasolite

Cation distribution in Li₂M(II)Sn₃O₈, M(II) = Mg, Co, Fe

Crystal structure of the monoclinic Ba₂MgSi₂O₇ persistent luminescence material

Rietveld analysis of polytypic Zn_1−xMg_xSe and Zn_1−x−yMg_xBeySe solid solutions

Distribution of sodium cations and chemisorbed methyl groups in the structure of NaX and NaLSX zeolite catalysts by powder neutron diffraction and ¹³C NMR

Structural and magnetic study of magnetoelectric perovskite Sr₂CoMoO₆

Crystal structure and magnetism of Pr[Fe(CN)₆]·4D₂O

Structure determination of 1-pentanol (C₅H₁₂O) at 183 K