Contents of the EPDIC IX proceeding
in Zeitschrift fuer Kristallographie Suppl. 23 (2006)
Editorial Notes.........................................................................................................................xii
EPDIC award.........................................................................................................................xiv
Protein polycrystallography
R.B. Von Dreele, P.L. Lee,Y. Zhang..............................................................................3
Using the parallel tempering algorithm
to overcome complex problems in structure
determination of inorganic materials with laboratory X-rays
T. Bataille, N. Mahé, E. Le Fur, J.-Y. Pivan, D. Louër..................................................9
Molecular crystal structures from powder X-ray diffraction techniques
E.Y. Cheung, K. D. M. Harris………………………………………………………..15
Estimates of the uncertainty of lattice parameters refined from neutron diffraction data
B. Peplinski, D. M. Többens, W. Kockelmann, R. Ibberson........................................21
Application of the Rietveld method to
the severely superimposed diffraction patterns
of technical products containing a large number of solid solution phases
B. Peplinski, P. Köcher, G. Kley...................................................................................29
Application of X-ray diffraction in forensic science
M. Kotrlý.......................................................................................................................35
Diffraction stress analysis of grain interaction in polycrystalline materials
U. Welzel, S. Fréour, A. Kumar, E.J. Mittemeijer………………………………........43
Accurate absolute peak positions for multiple {hkl} residual stress analysis by means of misalignment corrections
A. C. Vermeulen………………………………………………………………………49
Diffraction stress analysis of strongly fibre-textured gold layers
A. Kumar, U. Welzel, E.J. Mittemeijer……………………………………………….55
Residual stress measurement of gold artefacts by Debye ring analysis
P. Zanola, D.
Benedetti, E. Bontempi, V. Villa, G. Baronio, M. Tosti, R. Roberti,
L.E. Depero…………………………………………………………………………...61
X-ray residual stress measurement in titanium nitride thin films
M. Dopita, D. Rafaja.....................................................................................................67
Dislocation line broadening
R. Kužel……………………………………………………………………………….75
Considerations concerning Wilkens' theory of dislocation line-broadening
N. Armstrong, M. Leoni, P. Scardi……………………………………………….......82
Momentum method applied to evaluation of size and strain in ball-milled iron
A. Borbély, A. Révész, I. Groma..................................................................................87
Microstructure of severely deformed metals from X-ray line profile analysis
J. Gubicza, N. H. Nam, K. Máthis, V. V. Stolyarov…………………………….........93
Burgers vector populations in hot rolled titanium determined by X-ray Peak Profile Analysis
I. C.
Dragomir, G. A. Castello-Branco, G. Ribarik, H. Garmestani, T. Ungar,
R. L.
Snyder..................................................................................................................99
Spatial fluctuations of the microstructure during deformation of Cu single crystals
M. Kerber, E.
Schafler, P. Hanak, G. Ribárik, S. Bernstorff, T. Ungár, M. Zehetbauer
.....................................................................................................................................105
Analysis of polydisperse ball-milled fluorite powders using a full pattern technique
M. Leoni, G. De Giudici, R. Biddau, M. D'Incau, P. Scardi.......................................111
Anisotropic microstrain broadening due to compositional inhomogeneities and its parametrisation
A. Leineweber, E. J. Mittemeijer………………………………………………........117
X-ray diffraction from epitaxial thin films: an analytical expression of the line profiles accounting for microstructure
A. Boulle, R. Guinebretière, A. Dauger......................................................................123
Microstructure of post deformed ECAP-Ti investigated by Multiple X-Ray Line Profile Analysis
E. Schafler, K. Nyilas, S. Bernstorff, L. Zeipper, M. Zehetbauer, T. Ungár..............129
The dislocation-structure and
crystallite-size in forsterite (olivine) deformed
at 1400 °C
by 11 GPa
K. Nyilas, H. Couvy, P. Cordier, T. Ungár.................................................................135
Diffuse X-ray scattering from GaN/SiC (0001) thin films
S. Daniš, V. Holý........................................................................................................141
Test of applicability of some powder diffraction tools to nanocrystals
Z. Kaszkur…………………………………………………………………………..147
Influence of coherent connection of crystalline blocks on the diffraction pattern of nanostructured materials
S. V. Cherepanova, S. V. Tsybulya............................................................................155
Automated Crystal Orientation Measurement by backscatter Kikuchi diffraction
R. A. Schwarzer .........................................................................................................163
A simple technique for correcting diffraction intensities for the effects of preferred orientation
S. Battaglia, L. Leoni…………………………………………………………..........169
Influence of extinction phenomenon on determination of the orientation distribution function
G. Gómez-Gasga, T. Kryshtab, J. Palacios-Gómez, A. de Ita de la Torre………......175
First test measurements at the new structure powder diffractometer (SPODI) at the FRM-II
R. Gilles, M. Hoelzel, M. Schlapp, F. Elf, B. Krimmer, H. Boysen, H. Fuess...........183
EXED – the new Extreme Environment Diffractometer at the Hahn-Meitner-Institut Berlin
J. Peters, K. Lieutenant, D. Clemens, F. Mezei….…………………………….........189
R2D2: a new neutron powder diffractometer at NFL
A. Wannberg, M.
Grönros, A. Mellergård, L-E. Karlsson, R.G. Delaplane,
B. Lebech
195
Bent perfect crystal monochromator at the monochromatic focusing condition
Y. N. Choi, S.A. Kim, S.K. Kim, S.B. Kim, C.H. Lee, P. Mikula, M. Vrána............199
Multiple-reflection neutron bent-perfect-crystal (BPC) monochromator
P. Mikula, M. Vrána, V. Wagner................................................................................205
Wavelength calibration in conventional SANS setup with a mechanical velocity selector
L. Almásy, A. Len, M. Markó, E. Rétfalvi.................................................................211
Neutron RTOF diffractometer FSD for residual stress investigation
A. M. Balagurov, G. D. Bokuchava, E. S. Kuzmin, A.V. Tamonov, V. V. Zhuk
217
III. Software Development
Indexing with the successive dichotomy method, DICVOL04
D. Louër, A. Boultif....................................................................................................225
Powder3D: An easy to use program for data reduction and graphical presentation of large numbers of powder diffraction patterns
B. Hinrichsen, R. E. Dinnebier, M. Jansen.................................................................231
BRASS, the Bremen Rietveld Analysis and Structure Suite
J. Birkenstock, R.X. Fischer, T. Messner....................................................................237
FAULTS, a new program for refinement of powder diffraction patterns from layered structures
M. Casas-Cabanas, J. Rodríguez-Carvajal, M.R. Palacín……………………...........243
PM2K: a flexible program implementing Whole Powder Pattern Modelling
M. Leoni, T. Confente, P. Scardi................................................................................249
Calculating the peak shape of axially focussing powder diffractometers
D. M. Többens.............................................................................................................255
IV.1 Thin Layers
X-ray scattering from interface dislocations in highly mismatched oxide epitaxial films
R. Guinebretière, A. Boulle, O. Masson, A.Dauger....................................................263
Influence of magnetron sputtering conditions on the parameters of TiN coatings on steel substrates
R. Mirchev, V. Antonov, I. Iordanova, P. J. Kelly…………………………..............269
Structural and microstructural characterisation of ZrN coatings for decorative applications
P. Zanola, E. Bontempi, M. Gelfi, M. Tosti, R. Roberti, L. E. Depero......................275
Chalcogenide films on glass substrate as attenuators of X-ray radiation
S. R. Lukić, D. M. Petrović, G. R. Štrbac, D. D. Štrbac……………………….........281
Effect of annealing conditions on structural transformation of ZnS thin film
T. Kryshtab, J. Palacios Gómez, M. Mazin.................................................................287
Electrocrystallization of Pt layers onto Au substrates: an XRD diffraction study
Yu. Molina, L. M. Plyasova, S. V. Cherepanova, E. R. Savinova, G. A. Tsirlina
293
Residual stress mapping in the zirconia electrolyte layer of a high-temperature solid oxide fuel cell
W. Fischer, G. Blass……………………………………………………………........299
Ultrashort period Cu/Si and Ni/C multilayers for X-ray mirrors
M. Jergel, M. Ožvold, R. Senderák, Š. Luby, E. Majková………………………......310
Microstructure of nanocrystalline materials studied by powder diffraction
Preparation and characterization of isometric gold nanoparticles with pre-calculated size
M. Šlouf, R. Kužel, Z. Matěj…………………………………………………..........319
Bulk characterization of multiwall carbon nanotubes
J. Oddershede, K. Ståhl...............................................................................................325
Neutron diffraction studies of the atomic vibrations of bulk and surface atoms of nanocrystalline SiC
S. Stel'makh, E. Grzanka, Y. Zhao, W. Palosz, B. Palosz..........................................331
Phase transition in nanocrystalline ZnO
E. Grzanka, S. Gierlotka, S. Stelmakh, B. Palosz, T. Strachowski1, A. Swiderska-Sroda, G. Kalisz, W. Lojkowski, F. Porsch................................................................337
Study of martensitic transformation in fatigued stainless steel by neutron diffraction stress analysis
Yu.V.Taran, M. R. Daymond, E. C. Oliver, J. Schreiber...........................................345
The evaluation of the kinetics of ordering processes in Ni1+dSn (d = 0.35, 0.50) by X-ray powder diffraction
A. Leineweber, E.J. Mittemeijer.................................................................................351
In situ neutron diffraction study of the low cycle fatigue of the a-g duplex stainless steel
P. Lukáš, O. Muránsky, J. Polák, P. Jenčuš……………………………………........357
SANS investigation of precipitate microstructure in nickel-base superalloys Waspaloy and DT750
P. Strunz, J. Zrník, T. Seliga, H.J. Penkalla................................................................363
Diffraction analysis of iron materials after surface machining
M. Čerňanský, N. Ganev, J. Barcal, J. Drahokoupil, K. Kolařík………………........369
Non-destructive phase analysis and
residual stresses measurement by grazing angle
X-ray diffraction geometry
S. J. Skrzypek, J. Jeleńkowski, T. Borowski, W. Rauszek, T. Wierzchoń, .…..........375
Thermal stability of the microstructure of severely deformed copper
L. Balogh, J. Gubicza, R. J. Hellmig, Y. Estrin, T. Ungár..........................................381
Archaeometric study of Dutch Tin-Lead spoon fragments from Amsterdam: 1500 - 1775 AD. A neutron scattering study
D. Visser, W. Kockelmann, P. Hallebeek, J. Veerkamp, W. Krook..........................387
Characterisation of radiation-induced precipitates in reactor pressure vessel steels
J. Šaroun, J. Kočík, E. Garcia-Matres, O. Muraňský, P. Strunz…………….............393
Structure analysis of NiZr2 in reciprocal and real space
N. Mattern, J. Sakowski, C. Baehtz............................................................................399
In situ high temperature XRD studies of the crystallisation of melt-spun Mg77Ni18Y5
A. Teresiak, A. Gebert, M. Savyak, N. Mattern, M. Uhlemann.................................405
Complex intermetallic compounds in the Mg-Ir system solved by powder diffraction
R. Černý, G. Renaudin, Y. Tokaychuk,V. Favre-Nicolin……………………….......411
Low temperature SR-XRPD study of åkermanite-gehlenite solid solution
M. Merlini, M. Gemmi, G. Artioli..............................................................................419
Study of the structural evolution and selectivity of Wyoming montmorillonite in relation
with the concentration of Cu2+ and Ni2+
W. Oueslati, H. Ben Rhaiem, M.S. Karmous, S. Naaman, A. Ben Haj Amara..........425
The interlayer structure and thermal behavior of Cu and Ni montmorillonites
M. S. Karmous, H. Ben Rhaiem, S. Naamen, W. Oueslati, A. Ben Haj Amara.........431
Structural characterisation of high-temperature K-exchanged sodalite
M. Dapiaggi, G. Artioli, C. Mazzocchia, M. Merlini…………………………..........437
A time-resolved X-ray powder diffraction method to trace the decomposition of PdBy solid solutions
T. G. Berger, A. Leineweber, E. J. Mittemeijer, M. Knapp........................................443
g’-Fe4N formation in decomposing e-Fe3N: A powder diffraction study using synchrotron radiation
T. Liapina,
A. Leineweber, E. J. Mittemeijer, M. Knapp, C. Baehtz, Z.Q. Liu,
K. Mitsuishi, K. Furuya………………………………………………………….......449
X – ray powder diffraction study of leucite crystallisation
M. Novotna, J. Maixner…………………………………………………..................455
Neutron diffraction structure study of borosilicate based matrix glasses
M. Fábián, E. Sváb, Gy. Mészáros, L. Kőszegi, L. Temleitner, E. Veress.................461
Neutron diffraction studies of temperature induced phase transitions in Rb2KFeF6 Elpasolite
S.
G.Vasilovsky, V. V. Sikolenko, A. I. Beskrovny, A.V. Belushkin, I. N. Flerov,
A. Tressaud, A. M. Balagurov………………………………………………............467
Cation distribution in Li2M(II)Sn3O8, M(II)=Mg, Co, Fe
T. Trendafilova, D. Kovacheva, K. Petrov, A. Hewat................................................475
Crystal structure of the monoclinic Ba2MgSi2O7 persistent luminescence material
T. Aitasalo,
J. Hölsä, T. Laamanen, M. Lastusaari, L. Lehto, J. Niittykoski, F. Pellé
481
Cation distributions in fully hydrated Sr- and Rb- bicationic zeolites: an X-ray anomalous powder diffraction study
H. Palancher,
C. Pichon, J. L. Hodeau, J. F. Bérar, J. Lynch, B. Rebours,
J. Rodriguez-Carvajal..................................................................................................487
Model of structure disorder of illite: preliminary results
S. Ferrari, A. F. Gualtieri, G. H. Grathoff, M. Leoni..................................................493
XRD study of the stacking mode of the nacrite/alkali halides complexes
S. Naamen, H. Ben Rhaïem, M. S. Karmous, A. Ben Haj Amara..............................499
Crystal structure determination and Rietveld refinement of rosasite and mcguinnessite
N. Perchiazzi…………………………………………………………………….......505
Rietveld analysis of polytypic Zn1-xMgxSe and Zn1-x-yMgxBeySe solid solutions
R. Minikayev, W. Paszkowicz, F. Firszt, H. Męczyńska, A. Marasek………….......511
Proposal for the structure of ammonium hydrogen (acid) urate from uroliths
P. Friedel, J. Bergmann, R. Kleeberg, G. Schubert.....................................................517
X-ray powder diffraction data of synthetic ß- tricalcium phosphate
M. Ermrich, F. Peters..................................................................................................523
Distribution of sodium cations and chemisorbed methyl groups in the structure of NaX, and NaLSX zeolite catalysts by powder neutron diffraction and 13C NMR
S. Vratislav, M. Dlouhá, V. Bosáček………………………………………..............529
Structural and magnetic study of magnetoelectric perovskite Sr2CoMoO6
S. A. Ivanov, S.- G. Eriksson, R. Tellgren, H.Rundlöf, M. Tssegai..........................537
Crystal structure and magnetism of Pr[Fe(CN)6]·4D2O
V. Kavečanský, M. Mihalik, S. Maťaš, Z. Mitróová, M. Lukáčová…………...........543
Microstructure of crystalline phases in electrotechnical porcelains
J. M. Amigó, F. J. Serrano, M.A. Kojdecki, J. Bastida, V. Esteve, M. M. Reventós
551
Micro(nano)structure of the glacial state in triphenyl phosphite (TPP)
P. Derollez, A. Hédoux , Y. Guinet , J. Lefebvre, M. Descamps, O. Hernandez........557
Correlation between texture and tabletting properties of some pharmaceutical tablets
M. Koivisto, E. Suihko, V.-P. Lehto…………………………………………….......563
Incrustation of Precious Stones in Dental Apatite
L. Bucio, I.
A. Belío-Reyes, J. A. Rodríguez, M. N. Orta, J. Arenas-Alatorre,
C. Magaña, R.
Velázquez............................................................................................569
Microstructural analysis of ZnO from different aqueous synthesis routes
G. Vanhoyland,
D. Mondelaers, H. Van den Rul, J. D'Haen, L.C. Van Poucke,
J. Mullens....................................................................................................................575
The effect of Al and Gd doping on the structure, microstructure and thermal expansion of gallium nitride (GaN)
Z. K. Heiba, Sameh Ahmed, Ali Abo-Shama, Karimat El-Sayed.............................581
Quantitative phase analysis of ordinary Portland cements using synchrotron radiation powder diffraction
A. G. De la Torre, A. Cabeza, E. R. Losilla, M. A. G. Aranda. .................................587
Ab initio structure determination of two anhydrous forms of a-lactose by powder X-ray diffraction
C. Platteau, J. Lefebvre, S. Hemon, F. Affouard, J.F. Willart and P. Derollez...........595
Structure determination of 1-pentanol (C5H12O) at 183 K
M. Ramírez-Cardona, J. C. Escamilla-Casas, M. A. Cuevas-Diarte, I. Barajas-Rosales
601
Crystallographic texture changes of wood due to air parameters variation
J. T. Bonarski, W. Olek...............................................................................................607
Poly(ethylene glycol) interactions with proteins
J. Hašek.......................................................................................................................613