Dear all,
We will be holding a pair distribution function (PDF) workshop at the
Max Planck Institute for Solid State Research in Stuttgart, Germany on
October 11-12. Please see below for details. Also, feel free email me
privately for a copy of the formal flyer, or to register.
"Pair distribution function (PDF) analysis workshop"
given by: M. W. Terban and R. E. Dinnebier
date: October 11-12, 2018
place: Max Planck Institute for Solid State Research, Heisenbergstraße
1, D-70569 Stuttgart Germany in cooperation with the universities of
Tübingen and Stuttgart and the working committee Powder Diffraction of
the DGK.
Course description:
In crystallography, the Rietveld method revolutionized the way in
which we study the structure of materials to understand their
properties. Now more than ever, it is important to consider structure
characterization methods for nanostructured and amorphous materials
that diffract poorly. This two day workshop will serve as an
introduction to the pair distribution function (PDF) method, a
technique for determining the local structure in disordered materials.
We will cover the basic theory of the method, data processing, and an
in-depth tutorial on structure refinement implemented in TOPAS v.6. In
particular, the following topics will be covered:
- Basics of total scattering and pair distribution function analysis
- Experimental setup and sample considerations
- Obtaining the pair distribution function from total scattering data:
integration of 2D diffraction images, normalization, and
transformation (considerations and pitfalls)
- Determining and accounting for effects of instrumental resolution
- Strategies for obtaining starting models and structure determination
- Small-box crystal structure refinement with x-ray or neutron data,
and co-refinement of multiple datasets
- Modelling nanoparticle structures and particle size distributions
- Multi-phase refinement, dealing with mixed crystalline and amorphous
systems, and phase quantification
- Local optimization of stacking faulted superstructures
- Strategies for investigating local symmetry broken states (box-car
fitting and assessment of structure candidates)
- Sequential refinements for in situ data (temperature dependence etc.)
- Modelling strategies for small molecule and polymer structures:
rigid bodies (RB), intra/intermolecular correlation
- Difference analysis
- Simulated annealing and large-box approach
Place and Time:
Meeting point on Thursday October 11th, 2018 at 8:30 am in front of
the seminar room 2R4 of the MPI-IS (Heisenbergstraße 3). Please be
there in time. Duration of the course approx. 9.00 am – 4:00 pm
Tutors:
Maxwell Terban, Sebastian Bette, Luzia Germann, Gianpiero Gallo,
Robert Dinnebier
Language:
Lectures and exercises in English.
Computer:
No computers can be supplied by the organizer. For the exercises, a
contemporary laptop (Windows 7, 8, or 10) with administrator rights is
necessary. The licenses of Topas will be supplied using WiFi. If you
have your own license dongle for Topas, please take it with you. A
sufficient number of power outlets will be supplied. Bring an adapter
if needed. All programs and course material need to be downloaded and
installed before the course. Installation instructions will be sent in
due time. Due to the large number of participants, there is no time
for individual installation support.
Information:
More information will become available at: http://www.fkf.mpg.de/xray
Registration & Fee:
The course is free of charge. Industrial users are asked to donate 250
Euros. To apply send an informal E-mail to M. W. Terban
(m.ter...@fkf.mpg.de) including name, address & position.
Food:
The MPI canteen serves breakfast and lunch. Lunch vouchers for the
canteen might be distributed free of charge (depends on the funding
situation).
ECTS:
2 ECTS (European Credit Transfer System) points can be awarded after
passing a written test after the course.
Housing:
There is no support from the organizers but a limited number of rooms
in the MPI guesthouse is available on a
“first-come-first-served” base (Tel: +49-(0)711-689-1241).
Inexpensive accomodation is limited, therefore book you accommodation
sufficiently early.
Here are some suggestions for nearby hotels:
RELEXA Waldhotel Schatten (15 min walking distance)
http://www.relexa-hotel-stuttgart.de/en/hotel
Commundo Tagungshotel (5min bus ride, however heavily booked)
https://www.campus-guest.de/
ARCONA MO.HOTEL (15 min bus ride)
http://stuttgart.arcona.de
Hotel Römerhof (convenient by car, 5 min)
http://www.roemerhof-kulinarium.de/
Pullmann Stuttgart Fontana Hotel (20 min bus ride, high budget)
http://www.pullmanhotels.com/gb/hotel-5425-pullman-stuttgart-fontana/index.shtml
Hotels in Stuttgart:
https://book.stuttgart-tourist.de/stuttgart-en/ukv/result?tt=qoq3hco1ut85b4jqmldbgusri2
The internet is also a good resource: e.g.
http://www.booking.com/Unterkunft-Stuttgart?
http://www.hrs.de
http://www.homeapartments.de/
http://www.nd-bed-breakfast.de/?
http://bbhappy.de/home
Transportation:
How to find us: http://www.fkf.mpg.de/92750/40_How_to_find_us
Public transportation is quite good with a frequent bus stop close to
the institute (stop: Max-Planck-Institute):
http://www.vvs.de
Number of participants:
Maximum of 40 participants (strictly limited) - first come, first
served. If you want to bring your own data, please contact the
organizer in time before the course starts, but no guarantee. Should
you not be able to attend the course, please notify the organizer in
time. The course is pro-bono. Out of respect for the other
participants and the waiting list, participation for the full 2 days
is mandatory.
Contact details:
Dr. Maxwell W. Terban
Max-Planck Institut für Festkörperforschung
Heisenbergstraße 1
D-70569 Stuttgart
Deutschland
Phone: (+49) 711 689 1506
Fax (+49) 711 689 1502
E-mail: m.ter...@fkf.mpg.de
Web: http://www.fkf.mpg.de/xray
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