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European Powder Diffraction Conference (EPDIC 13)

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INTERNATIONAL REPORT
European Powder Diffraction Conference (EPDIC 13)
Robert Koch
University of Trento, Via Mesiano, 77, 38123 Trento, Italy
robert.koch@unitn.it
From 28 to 31 October 2012, the 13th European Powder
Diffraction Conference, EPDIC 13, was held in Grenoble,
France, home of the European Synchrotron Radiation
Facility (Photo 1). Almost 400 participants were offered a
wide array of lecture topics, spanning virtually all topics in
powder diffraction. In addition, in sessions known as the
Lachlans Software Fayre, organized by Vincent Fare
Nicolin to honour the memory of Lachlan Cranswick, atten-
dees could receive expert instruction on the features of a num-
ber of freely distributed software related to diffraction,
including MAUD, TALP, GSAS II, PDFgui, Fullprof, and
PM2K.
The programme began on Sunday with a satellite work-
shop presented by the International Centre for Diffraction
Data (ICDD) (Photo 2) spanning topics from basic material
identication to new procedures and specialized tools in the
eld of diffraction. Following this workshop, Pierre Bordet,
the conference chair, together with Michela Brunelli, Gavin
Vaughan, Thomas Hansen, and a huge crew of very helpful
volunteers welcomed all participants to the snowy Grenoble.
The conference was opened with the EPDIC Award for
distinguished powder diffractionist presented to Dr.
Christian Baerlocher of the ETH at Zurich (Photo 3). In a
talk titled The Lucky Powder Diffractionist, Dr. Christian
Baerlocher presented a history of his career in diffraction
and of the contribution he gave to the improvement of the
methodologies for the solution of zeolite structures.
On Monday the conference began with the plenary talk,
Total scattering techniques, given by Dr. David Keen, of
the ISIS pulsed neutron and muon source at the Rutherford
Appleton Laboratory. Two concurrent micro-symposia ran
on Monday morning, following the plenary. One centred on
methods combining structure solution and 3-D imaging,
while the other featured talks on disorder as addressed by
total scattering. Following lunch, the concurrent micro-
symposia focused on both line prole analysis as well as
diffraction that related to biological and molecular materials.
Next, attendees could present their research in a poster session
and chat with representatives from the event sponsors who
always play a key role at the EPDIC. The academic events
of the day concluded with the plenary lecture, X-rays
Nano-Imaging of Single Objectsgiven by Dr. Vincent
Favre-Nicolin of Université de Grenoble-Alpe. Following
the plenary, cocktails and hors doeuvres were served at
Musée de Grenoble prior to a guided tour of the modern art
exhibitions.
Tuesday commenced with the plenary lecture X-FEL
given by Dr. Henry Chapman of DESY. Using resources at
the European X-ray Laser Project, Dr. Chapman has been
able to reconstruct reciprocal space intensity mappings by
sampling selected area diffraction images from a micro-stream
of organic crystals. Following this lecture, two parallel micro-
symposia were held. The rst was focused on ab initio
structure solution, and the second on neutron structural and
magnetic scattering. After lunch, talks were presented on
structure and properties of functional materials as well as tex-
ture and residual stress analysis. Tuesday was wrapped up
with a second poster session, and a plenary lecture,
Advances in Rietveld renement: a review,given by Dr.
Juan Rodríguez-Carvajal of Institut Laue-Langevin, France.
Dr. Carvajal, creator of the Fullprof software package, dis-
cussed at length the progress made in structural renement
methods. Following this plenary, the attendees participated
in a gala dinner at the beautiful Château du Touvet. They all
enjoyed the great food, great wine, and great people!
The nal day of EPDIC 13 began with the plenary talk
Hydrogen storage and energy related materialsgiven by
Magnus H. Sørby of the Institute for Energy Technology,
Norway. Wednesday morning featured two parallel micro-
symposia, one related to in situ, in operando studies, and the
other to progress in instrumentation. Following lunch, the
Photo 1. The Minatec Conference Hall.
Photo 2. Dr. Arnt Kern (Bruker) presenting the EPDIC Award for the
distinguished powder diffractionist to Dr. Christian Baerlocher.
53 Powder Diffraction 28 (1), March 2013 0885-7156/2013/28(1)/53/2/$18.00 © 2013 JCPDS-ICDD 53
parallel symposia were centred around nano-materials, sur-
faces and interfaces as well as materials for sustainable devel-
opment. The nal plenary lecture, Charge density analysis
via powder,was delivered by Dr. Bo B. Iversen, of Aarhus
University, Denmark. Here, Dr. Iversen was able to abandon
the assumption of a spherical electron density and rene infor-
mation regarding the degree of bond covalence, directly from
diffraction data.
This year Dr. Kenneth Beyerlein, of Deutsches
Elektronen Synchrotron (DESY), Hamburg, was presented
with the EPDIC Young Scientist Award (Photo 4), sponsored
by Panalytical. Dr. Beyerlein detailed his beginning as a dif-
fractionist in a talk titled At the limits of diffraction, from
the very small to the very fast. Following Kens talk, the con-
ference came to a conclusion with the closing ceremony,
where the winner of the poster competition was presented
with his prize.
One of the images that most people remember will de-
nitely be Serge Claisse armed with his camera that we warmly
thank for the huge quantity of pictures he snapped, including
those appearing in this contribution.
For those interested in the follow-up, EPDIC 14 will take
place 1518th June 2014, in Aarhus, Denmark. See you all
there!
Photo 3. Among the sponsors of EPDIC, the International Centre for
Diffraction Data was well represented at the event. Photo 4. Dr. Kenneth Beyerlein with the EPDIC Young Scientist Award
presented by Dr. Martijn Fransen (PANalytical).
54 Powder Diffr., Vol. 28, No. 1, 2013 R. Koch 54
Thesis
Full-text available
This work reviews, expands upon, tests, and utilizes reciprocal space models of diffraction. In Chapter 2, reciprocal space models are reviewed, moving from strict assumptions of spatial unboundedness and three-dimensional periodicity to more relaxed assumptions of partial periodicity and finite crystals. Throughout the chapter, concepts are illustrated practically through examples of metallic nickel. New expressions are presented and a new approach is shown for approximating the diffraction effect of finite crystal size for a powder ensemble of one-dimensionally disordered crystals. A generalized shape function approach is demonstrated for the first time for the case of a spatially finite one-dimensionally disordered average crystal, without introducing any new definition to the layer electron density. It is explicitly pointed out that care must be taken in choosing models: there is a trade-off between computational expense, accuracy, and physicality. It is essential that the limitations (assumptions) of the models are kept in mind when adopting any specific approach. In Chapter 3, reciprocal space models are tested on synthetic powder diffraction data computed by applying the Debye scattering equation to several atomistic powder specimens. A process for creating atomistic powder ensembles is outlined, and a novel method is proposed for accurately approximating the ensemble-averaged powder diffraction pattern. The minimum library size is determined and compared for each ensemble considered, and it is found that libraries of less than 620 domains are generally sufficient to approximate the ensemble average. The ensemble-averaged powder diffraction data is fit where possible using several different models, and it is found that only the new model for finite, linearly disordered-crystals is successful both at reproducing the powder diffraction data and accurately retrieving the physical characteristics of the samples. It is seen that while a failure to satisfy model assumptions does not necessarily imply that the data fitting fails, it can necessitate that the fitted parameters do not reflect the true characteristics of the sample. In Chapter 4, different reciprocal space models are utilizing to fit powder diffraction data from nanostructured boron nitride samples to establish the most likely nanostructure. It is found that models incorporating the powder diffraction effects of stacking disorder and finite crystal size, while not significantly improving the agreement with the observed diffraction data, yielded more accurate and precise refined parameters, and are in better agreement with electron microscopy studies when compared to models assuming a sintered mixture of two nanocrystalline phases. With this result, it is possible to conclude that the most likely nanostructural model is that of sintered bodies composed of a single one-dimensionally disordered nanocrsytalline phase, rather than a two-phase or nanocomposite sintered body. Beyond this, by constructing simulated nanostructures through stochastically sampling refined sample characteristics, it is possible to further conclude that in the samples investigated, the primary manifestation of one-dimensional disorder is the presence of twin boundaries, leading to nanometer scale twin bands or “nanotwins” as proposed by those who synthesized the samples, and ruling out the presence of significantly large bands showing a wurtzite boron nitride structure.
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