Workshop of the working group `Chemical Crystallography (ChemKrist)' of the section `Analytical Chemistry' of the German Chemical Society (GDCh) and the working group `Molecular compounds' of the German Crystallographic Society (DGK)

Lectures and poster presentations

• Fundamentals of X-ray powder diffraction
• How to collect quality powder diffraction data
• Crystal-structure determination of organic compounds from X-ray powder diffraction data: Fundamentals, Rietveld refinement, applications, new developments, tips and tricks
• Qualitative and quantitative phase analysis, investigation of polymorphism
• X-ray powder diffraction in the pharmaceutical industry
• Investigation of nanocrystalline and amorphous organic compounds with the pair distribution function (PDF)
• Combination of X-ray powder diffraction and electron diffraction

Organization: Prof Dr Martin U. Schmidt (Goethe University, Frankfurt) and Dr Norbert Nagel (Sanofi-Aventis, Frankfurt)

Following the previous two meetings held in Garmisch (V) and Giens (VI), the present conference deals with materials microstructure and properties, as they can be studied by diffraction methods, with a special interest in the application of diffraction techniques to polycrystalline materials, methodologies for the study of lattice defects, residual stress and texture in thin films, surfaces and nanostructures, line-broadening analysis, line-profile fitting and modelling based on fundamental parameters for applications in materials science problems. New topics, added at SS-VI, were microbeam diffraction and coherent diffraction. SS-VII will add X-ray and neutron imaging, and PDF (pair distribution function) analysis to the list of methodologies covered.

 The seventh Size-Strain conference will take place in the historic city of Oxford. Scientific sessions will take place at the University of Oxford's Department of Engineering Science and accommodation will be available to book in nearby Trinity College. A half day trip to Diamond and ISIS will be arranged and transport provided.

 Co-chairs: Ian Robinson (UCL) and Alexander Korsunsky (Oxford)

Workshop Outline
Powder pattern Indexing and Rietveld structural refinement techniques are complementary and are often used to completely describe the structure of a material. Successful indexing of a powder pattern is considered strong evidence for phase purity. Indexing (with derived space group and lattice symmetry determinations) is considered a prelude to determining the crystal structure, and permits phase identification by lattice matching techniques. The Rietveld method is used to refine crystal structures and is perhaps best considered whole- pattern-fitting structure refinement, i.e., we must account not only for the crystal structure but also the instrumental resolution and diffraction physics effects (e.g., crystallite size and strain). The aim is to perform quantitative phase analysis and identification.

This workshop introduces the theory and formalisms of various indexing methods and structural refinement techniques. One unique aspect of this workshop is the extensive use of computer laboratory problem solving and exercises that teach method development in a hands-on environment.

We will use EXPGUI and GSAS for the Rietveld laboratory work; Crysfire (especially Dicvol, Ito and Treor) will be used for indexing exercises.

Lecture Components
Basic Crystallography

• Emphasis on space groups, conventions, etc.

Powder Pattern Indexing

• Data reduction methods for peak finding
• We will use Dicvol 04, Treor and Ito indexing examples
• Crysfire will also be discussed

Rietveld Structural Refinement

• History and motivation for development of this technique
• Qualitative description of various sample and instrument-related functions for profile shape, background, etc.
• The use of least-squares constraints will be explored

LeBail and Pawley Fitting Procedures

• What to do when atomic coordinates are not available
• Discussion on use of these tools for structure determination
• Use in powder pattern indexing
  

Computer Laboratory Components
Exercise problems will include:

• Single phase indexing
• Single phase refinement (all crystalline materials)
• Multiphase refinement (all crystalline materials)
• Nanophase, and small crystallite size content
• Amorphous phase + crystalline phase(s)

Take the three-day basic workshop, the two-day advanced workshop or both together for a full week of hands-on training. Â The ICDD basic Rietveld workshop is a pre-requisite for attending the advanced workshop. Â A basic understanding of crystallography is also required.

Workshop Outline
Powder pattern Indexing and Rietveld structural refinement techniques are complementary and are often used to completely describe the structure of a material. Successful indexing of a powder pattern is considered strong evidence for phase purity. Indexing (with derived space group and lattice symmetry determinations) is considered a prelude to determining the crystal structure, and permits phase identification by lattice matching techniques. The Rietveld method is used to refine crystal structures and is perhaps best considered whole- pattern-fitting structure refinement, i.e., we must account not only for the crystal structure but also the instrumental resolution and diffraction physics effects (e.g., crystallite size and strain). The aim is to perform quantitative phase analysis and identification.

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Lecture Components
Basic Crystallography

• Emphasis on space groups, conventions, etc.

Powder Pattern Indexing

• Data reduction methods for peak finding
• We will use Dicvol 04, Treor and Ito indexing examples
• Crysfire will also be discussed

Rietveld Structural Refinement

• History and motivation for development of this technique
• Qualitative description of various sample and instrument-related functions for profile shape, background, etc.
• The use of least-squares constraints will be explored

LeBail and Pawley Fitting Procedures

• What to do when atomic coordinates are not available
• Discussion on use of these tools for structure determination
• Use in powder pattern indexing
  

Computer Laboratory Components
Exercise problems will include:

• Single phase indexing
• Single phase refinement (all crystalline materials)
• Multiphase refinement (all crystalline materials)
• Nanophase, and small crystallite size content
• Amorphous phase + crystalline phase(s)

Session II - Advanced Methods in X-ray Powder Diffraction

• Brief review of fundamentals
• Factors affecting accuracy of measured 2theta values: intensity aberrations, specimen displacement, specimen transparency, diffractometer alignment, and the use of external and internal standards
• Factors affecting intensities of diffraction peaks: structure-sensitive properties, specimen-sensitive effects, and measurement-sensitive effects
• Use of computer methods for data reduction and qualitative phase identification: peak-hunting methods, alpha2 stripping, search/match techniques and the Powder Diffraction File™, use of elemental data, error windows and probability searching, and scoring algorithms
• Advanced data mining with the PDF
• Exploration of powder pattern indexing methods
• Quantitative analysis: specimen preparation considerations, Reference Intensity Ratios, absorption correction methods, matrix-flushing methods, and whole-pattern analysis using the Rietveld method
• Structure solution and refinement using the Rietveld method

A workshop dedicated to the centenary of the publication of P. Debye’s paper on «Zerstreuung von Röntgenstrahlen» (Feb. 25th, 1915), which first provided an expression for the diffraction from a randomly oriented powder of scatterers.Â

Over the past twenty years, the rising interest in nanomaterials, and the ever growing power and availability of computers has revived interest in the Debye Scattering Equation (DSE), which is now a paradigm in the analysis of the matter at the nanoscale. Besides and beyond the DSE, stemming from the same root, Total Scattering methods have grown steadily, gaining increasingly popularity with the Pair Distribution Function (PDF) approach. The common root is in the description of scattering based on atomic distances in clusters of atoms/molecules and nanoparticles, as an alternative to the concept of unit cell and translational symmetry of the traditional crystallography for ideal bulk crystals.

This workshop is dedicated to DSE history, methodology, new ideas and representative applications, with further interest in PDF and Total Scattering methods to study matter at the atomic scale independently of its degree of order, be it amorphous, nanocrystalline or simply a disordered crystal.

As a focused and intensive workshop DSE2015 is limited to 50 participants. Besides a restricted number of invited speakers, admission to the workshop is conditioned by the acceptance of an abstract; as an alternative to an abstract, a motivation letter can also be presented. Admission is decided (no appeal) by the Scientific Committee (Billinge-Cervellino-Neder-Scardi). Title and abstract submitted at this stage can then be modified if/when necessary before the workshop.

The program, distributed over four days, provides for a single session with extended time for discussion after keynote and contributed talks. A half-day session is dedicated to Poster presentations.

The choice of a limited and selected participation and the location in a comfortable resort nearby a small town of the Dolomitic mountain area of Italy, are intended to promote free discussions and to foster the beginning of collaborations and projects.

Written contributions of accepted talks/posters will be considered for publication â€" after the workshop â€" in special issues of peer-reviewed (ISI-Scopus) Journals. More details to be provided soon.

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As a part of the commemoration of the International Year of Crystallography, the Centre for Nanoscience and Nanotechnology (CNSNT), Sathyabama University, is conducting this workshop.

Topics to be covered

• Crystallography and powder diffraction
• Characterization of nanomaterials using XRD
• Thin films (polycrystalline and epitaxial) and their characterization using XRD
  
• High temperature and high pressure XRS in materials science and metallurgy
  
• Applications of X-ray synchrotron radiation
  
• Grazing incidence X-ray reflectivity (XRR)
• Small molecule crystal structures
• Recent advancements in XRD
• XRD software for data analysis

1st Workshop on  Structure Determination from Powder Diffraction Data will take place at the UFSC and will be taught by Prof. Dr. Norberto Masciocchi (Insubria, Italy) and Prof. Dr. Bill David (Oxford, United Kingdom).

The proposed course will include theoretical, demo and practical sessions: the WINPLOTR and QUANTO freeware programs will be used on students’ PC’s, while demo  and practical sessions will include other licensed software, like TOPAS and DASH.

The 3rd School on Crystal Structure Determination from Diffraction Data Application on Powder samples is organised by The “Association tunisienne des matériaux et de l’environnement” and the “Unité de recherche de Chimie des Materiaux et de l’Environment”, Université de Tunis El Manar -Tunisia in collaboration with The Department of Structure Analysis, Institute of Physics of the Academy of Sciences of the Czech Republic, The « Institut des Sciences Chimiques de Rennes » (UMR 6226, CNRS - Université Rennes 1) and The DICAM Department at the University of Trento.

The number of participants will be limited to about 60 to ensure a convivial atmosphere, and the possibility to share dinners between all participants. The school will bring together specialists from the various sub-fields of crystallography and materials sciences with the aim to raise mutual interest and to teach under- and postgraduate students, young post-docs as well as senior scientists interested to be introduced to determination of crystal structure from powder diffraction data.

This school introduces the theory of powder diffraction and the methods available for crystal structure determination and for microstructure analysis from powder diffraction data (indexing, space group determination, structural and microstructural refinement techniques).

One unique aspect of this school will be the extensive use of computer programs during hands-on sessions dedicated to educational exercises.

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The Scientific advisory committee of the CS3D school is composed of: Prof. R. BEN HASSEN (Tunisia), Prof. V. PETRICEK (Czech Rep.), Prof. A. BEN SALAH (Tunisia), Prof. A. KABADOU, Dr T. ROISNEL (France), Dr. M. AMAMI, Dr M. PASTUREL (France), Prof. M. LEONI (Italy), Dr. Jan ROHLICEK (Czech Rep.).

The Organizers: Prof. R. BEN HASSEN, Prof. T. BEN AYED, Dr S. CHERIF, Dr M. AMAMI, Dr G. LASSOUAD, Dr H. CHAKER, Dr B. BELGACEM, Dr S. OUNI, Dr A. GHOUILI, Dr. L. BEN FARHAT.

The continuously growing interest in Nanoscience and Nanotechnology (inducing the European Commission to consider them Key Enabling Technologie) well merges the new challenges they are able to foster, through the design of novel engineered nanomaterials, their structural aspects and multifunctional applications at a multiple scale, and the need for the development of highly focused, advanced physico-chemical characterization tools. The complexity of state-of-art nano-objects requires the synergistic collaborations of all actors differently contributing to the appealing Nanoworld.
To.Sca.Lake aims at stimulating such a synergy by inviting chemists, physicists, material scientists, biologists, mineralogists and all the interested scientists, from the Academia and the Industry, to join in the fascinating context of Villa del Grumello, a superb location overlooking the Como Lake. This workshop is mainly intended to draw the attention of the “nano” community towards the potentiality of Scattering Methods, spanning from Small and Wide Angle X-ray (SAXS and WAXS) to Low and Wide Angle Light Scattering (LALS and WALS) Techniques. Particular emphasis will be given to innovative Wide Angle X-ray Total Scattering (WAXTS) methods, in the form of the Debye Function Analysis of nanomaterials proposed in the DebUsSy Suite of Program. Theoretical lessons will be dedicated to fundamentals, experimental and computational aspects of the methods, and will illustrate advanced cases of application in strategic fields. Demos and hands-on sessions will constituite a relevant portion of the whole program.
Participation will be limited to a maximum number of 40 attendees on the basis on “first come first served” criterion.

Monday Afternoon:
* Hans-Beat Bürgi (University of Bern, Switzerland)
    The Origin of Diffuse Scattering, Single Crystal Approaches (1.5 h)
* Norberto Masciocchi (University of Insubria, Como, Italy):
    Basics of Powder Diffraction and Non-Bragg Scattering (1 h)
* Antonio Cervellino (Paul Scherrer Institut, Villigen, CH ):
    Physics of X-ray Scattering and the Debye Equation (1 h)
Tuesday Morning:
* Ruggero Frison (ETH Zurich, Switzerland):
    Data Collection Procedures, Instrumental Requirements, Data Reduction Analysis (1 h)
* Antonietta Guagliardi (IC-CNR, Como, Italy):
    The Debussy Approach (Debye Function Analysis) (1 h)
* Maksym Kovalenko (ETH Zurich, Switzerland):
    Inorganic Nanomaterials, Synthesis, Characterization and Applications (1.5 h)
Tuesday Afternoon:
* Hands-on Session on Data Reduction and Database Generation (3 h)
Wednesday Morning:
* Nora Ventosa (CSIC-ICMAB Barcelona, Spain):
    Nanovesicle-based materials: synthesis, characterization and applications (1.5 h)
* Antonietta Guagliardi (IC-CNR, Como, Italy):
    Applications of the Debye Function Analysis (1 h)
* Jan Skov Pedersen (University of Aarhus, Denmark):
    Basics of Small Angle X-ray Scattering, SAXS (1 h)
Wednesday Afternoon:
* Hands-on Session on Model Simulation and Refinement by Debussy 2.0 (3 h)
Thursday Morning:
* Fabio Ferri (University of Insubria, Como, Italy):
    Basics of Light Scattering and Applications (1.5 h)
* Jan Skov Pedersen (University of Aarhus, Denmark):
    Applications and Demo on SAXS Data Analysis (2 h)

Course of specialization for learning the Pair Distribution Analysis method, a very useful tool for studying glasses, liquids and amorphous materials, as well as crystalline or partly crystalline materials.

Addressed to scientists working in the structural characterization of materials. The course is aimed at present and future users of the Materials Science and Powder Diffraction beamline (MSPD) at ALBA who are interested in getting experience with the Pair Distribution Function method:from sample preparation to analysis of the experimental Pair Distribution Function. The hands-on course will also present the possibilities of the data taken at laboratory sources.

Participants are expected to bring their own laptops. The following programs will be used: pfgetx3 and pdfgui. Attendees are encouraged to install the software in advance (please contact Inma Peral to solve any technical issues with the installation)

To be held at Resort Hotel Schwielowsee, Werder (near Potsdam)

In research and development of solar cells, the issue of microstructure and its impact on the device performance is often regarded inadequately, mostly because of insufficient knowledge about analysis and simulation methods. Apart of the microstructural properties of completed thin films in semiconductor devices, it is also of concern how the microstructure develops during growth.The school aims at giving insight into various techniques for microstructural analysis as well as simulation methods of the growth of crystalline materials, apart from a session on electrical materials and device characterization. Each session will comprise a keynote lecture of an expert in the corresponding field, followed by a 2-3 hours hands-on tutorial, giving the participants the possibility to get deeper into the topic, with the help of a specific question to be solved in teamwork practices. Two poster sessions are also planned as evening events, which intensify the discussions and scientific exchange between experts and participants.

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Confirmed invited speakers

• Thomas Kirchartz, FZ Jülich, Germany (electrical characterization of
  solar-cell materials and devices)
• Joachim Mayer, RWTH Aachen, Germany / Ernst-Ruska Center,
  FZ Jülich, Germany (transmission electron microscopy)
• Anthony D. Rollett, Carnegie Mellon University, Pittsburgh, U.S.A.
  (electron backscatter diffraction)
• Juan Rodriguez-Carvajal, ILL Grenoble, France (Rietveld refinement of
  diffraction data)
• Ingo Steinbach, Ruhr University Bochum, Germany (Phase-field theory and application to solidification of multi-crystalline solar cell materials)
• Xiaowang Zhou, Sandia National Laboratories, U.S.A. (molecular dynamics)

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Professor David L. Bish
Geological Sciences, Indiana University.

Tuesday 4 November 2014
5.30pm (followed by a networking reception at 6.30pm)

Confirmed lecturersÂ

Dott. Samuele Ciattini (Centro di Cristallografia Strutturale, Università di Firenze), Il CRIST ai raggi-X

Dott. Giorgio Guastella (Agenzia delle Dogane e dei Monopoli, Direzione Regionale per la Lombardia, Laboratorio e Servizi Chimici, Milano), Applicazioni della diffrazione a raggi X in ambito doganale

Dott.ssa Chiara Vladiskovic (Dipharma Francis S.r.l., Baranzate, Milano), Principi Attivi Farmaceutici: a cosa serve la diffrazione da polveri?

Dott.ssa Laura Chelazzi (Dipartimento di Chimica «Giacomo Ciamician», Università di Bologna), Oltre i confini del cristallo singolo: aspetti applicativi della determinazione strutturale da polveri microcristalline

The 2nd MLF School is targeted at postgraduate students and early-career researchers from anywhere in the world who are interested in using neutron or muon beams in their research but who have limited or no experience with these techniques. The program will include introductory-level lectures and hands-on practical sessions on the neutron and muon instruments at the MLF.

The ACA Summer Course in Chemical Crystallography is a program that is now into its third decade of instruction here in the United States. The current incarnation of the course is directed towards Single-Crystal Chemical Crystallography and Powder Diffraction techniques, as applicable to small molecule studies. The course is designed to instruct attendees in the theory and practice of these two aspects of crystallography.

The course is held every summer, in even years at The University of Notre Dame, and in odd years at Northwestern University.

No prior knowledge of crystallography is expected from attendees. However, a good understanding of undergraduate level chemistry, physics and mathematics is desirable. While the course is geared towards graduate level attendees, applications from strong undergraduate students will be considered. Past course attendees have included faculty members and industrial researchers.Â