Powder Diffraction for the Single-Crystal Community

The Bruker-AXS / MIT Symposium is an annual event, directed towards chemists, biologists and crystallographers from the greater Boston area.

A full-day Workshop on Friday (19th) is followed by the Symposium on Saturday (20th)

Workshop teachers:

Kenneth Shankland (Reading University)

Jim Kaduk (Poly Crystallography Inc.)

Robert Papoular (Atomic Energy and Alternative Energies Commission, France)

Arnt Kern (Bruker AXS)

ICDD X-ray Diffraction Clinics

Session II

• 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

ICDD X-ray Diffraction Clinics

Session I

• Production and properties of X-rays: continuous and characteristic radiation, absorption, scatter and diffraction
• Production of monochromatic X-radiation: choice of source conditions, use of beta-filters, proportional detectors and pulse height selection, monochromators, use of the Si(Li) and Ge(Li) detectors
• Components of the diffraction pattern: expected reflections, Miller indices, unexpected reflections, effect of scatter and fluorescence, factors affecting peak positions and intensities
• The powder diffractometer: optical arrangement, factors affecting instrumental profile widths; choice and function of divergence slits, calibration and alignment, detectors, X-ray optics
• Acquisition of good diffraction data: specimen requirements, preparation techniques, use of standards, and proper operation of powder diffractometers
• Qualitative phase identification: the Powder Diffraction File™, quality of reference patterns, the Alphabetical, Hanawalt, and Fink Indexes, automated methods, and specialized subfiles
• Industrial applications of X-ray powder diffraction
• Hands-on use of personal computers for demonstration of the latest software
• Data mining with the PDF

This workshop is aimed at introducing neutron total scattering users to the Reverse Monte Carlo refinement method, demonstrating their use in understanding complex functional materials, and reviewing recent developments and future directions in the technique. Half of the workshop will be focused on providing hands-on training with RMCProfile software, with the balance focused on providing a technical foundation and highlighting exemplary work in the community. The final day of the workshop will interface participants with a panel of experts focused on defining challenges and future directions.

The meeting provides a review of state of the art profile fitting analyses using TOPAS, hosting a program of invited speakers. The major component is to demonstrate TOPAS's outstanding modeling methods and related applications in X-ray and neutron diffraction. Participation is open for anyone, TOPAS users and non-users, interested in learning more about the TOPAS capabilities and applications. Participants are encouraged to submit discussion topics in advance to the organizers. The final schedule will take issues of general interest into account. Presentations and example data used will be distributed to the participants as made available by the speakers.

HERCULES is a European course for PhD students and young researchers using Neutrons and Synchrotron Radiation for applications in Biology, Chemistry, Physics, Hard & Soft Condensed Matter.

   The 1-month school includes lectures (60%), hands-on practicals and tutorials at partner institutes (DESY and European XFEL in Hamburg, Ellettra and FERMI in Trieste, ESRF, ILL in Grenoble, Soleil and LLB near Paris, SLS in Switzerland) and Grenoble Laboratories (CEA, CNRS, EMBL, IBS).

   The school includes a common part and two parallel sessions:

• Biomolecular, soft condensed matter structure & dynamics
• Physics and chemistry of condensed matter

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   Why join Hercules ?

• to learn new techniques using neutron and synchrotron radiation
• to expand your theoretical and practical knowledge, not only for your present research but for your scientific career
• to experiment these techniques on world-class instruments & beamlines
• to build a network of relations with fellow young researchers and experienced teachers from all around the World

Deadline for application:Â Â 31 October 2015

Bursaries/reduced costs: a limited number of bursaries will be available either to reduce registration fees or cover travel costs.

Common Lectures:

• Interaction of X-rays and neutrons with matter (absorption, elastic and inelastic interactions, ...)
• Sources (neutron, synchrotron, XFEL)
• Detectors
• Optics &instrumentation
• Diffraction (single crystal, powder..)
• Scattering (elastic, inelastic..)
• Spectroscopy
• Imaging (Absorption, coherent,..)
• etc.
  

Session A: Applications to Biomolecular, Soft Condensed matter, Structure and Dynamics

• Protein structure and dynamics
• Studies in solutions
• Partially ordered systems
• Membranes, fibres and muscles
• Crystallography of viruses and ribosomes
• Structural genomics
• Biomedical applications (imaging, therapy)
• Time-resolved and ultra-fast X-ray science
• Biology with 4th generation sources
• etc.
  

Session B: Applications to Physics and Chemistry of Condensed Matter

• Neutron and X-ray (and UV and IR) spectroscopies
• X-ray reflectivity and diffraction of nano systems
• Single crystal and powder diffraction
• Coherent imaging and tomography
• Neutron and X-ray magnetic scattering
• Polarized X-rays and neutrons
• FEL and ultra fast X-ray science
  
• etc.

Focus Area Contacts

Focus Area 1: Michael Hennig, Basel for SIG 1:

Focus Area 2: Jürg Schefer, Paul Scherrer Institute Villigen, for SIG 5, 11, 12

Focus Area 3: Piero Macchi, Berne, for SIG 2, SIG 3, SIG 4

Focus Area 4: Katharina Fromm, Fribourg, for SIG 7 and SIG 13

Focus Area 5: Radovan Cerny, Geneva, for SIG 6, SIG 8 and SIG 9

This international school will cover many aspects of the “Combined Analysis” by X-ray, neutron and electron scattering and X-ray fluorescence applied to material science, ranging from fundamental requirements to technically relevant industrial and academic applications. The combined analysis method has been developed over the years starting from the Rietveld method, extending it to most of the powder diffraction analyses and more recently incorporating, on the same idea, other techniques such as reflectivity, X-ray fluorescence and electron diffraction.

3rd Edition of the School of Crystallisation and Crystallography for Latin America

The proposed themes involve:

• all material science
• control and description of industrial crystallisation processes
• nanotechnology
• polymorphism
• co-crystallisation of drugs and
• tools for structural determination of solids (including amorphous) from powder diffraction.

Module I on Crystallization: 7-11 December

Module II on Crystallography: 14-18 December

Confirmed speakers:

Dario Braga University of Bologna

Fabrizia Grepioni University of Bologna

Antonella Guagliardi Consiglio Nazionale delle Ricerche; Istituto di Cristallografia

Simon J. L. Billinge Professor of Materials Science and Applied Physics and Applied Mathematics at Columbia University and Physicist at Condensed Matter Physics and Materials Science Department of Brookhaven National Laboratory

Richard I. Cooper Head of Chemical Crystallography and Associate Professor in the Department of Chemistry, University of Oxford.

Silvia L. Cuffini Institute of Science and Technology, UNIFESP

Helvécio Rocha Laboratório de Sistemas Farmacêuticos Avançados, LaSiFA

3rd Edition of the School of Crystallisation and Crystallography for Latin America

The proposed themes involve:

• all material science
• control and description of industrial crystallisation processes
• nanotechnology
• polymorphism
• co-crystallisation of drugs and
• tools for structural determination of solids (including amorphous) from powder diffraction.

Module I on Crystallization: 7-11 December

Module II on Crystallography: 14-18 December

Confirmed speakers:

Dario Braga University of Bologna

Fabrizia Grepioni University of Bologna

Antonella Guagliardi Consiglio Nazionale delle Ricerche; Istituto di Cristallografia

Simon J. L. Billinge Professor of Materials Science and Applied Physics and Applied Mathematics at Columbia University and Physicist at Condensed Matter Physics and Materials Science Department of Brookhaven National Laboratory

Richard I. Cooper Head of Chemical Crystallography and Associate Professor in the Department of Chemistry, University of Oxford.

Silvia L. Cuffini Institute of Science and Technology, UNIFESP

Helvécio Rocha Laboratório de Sistemas Farmacêuticos Avançados, LaSiFA

Introduction to the theoretical background of the Rietveld method and principles of crystal structure refinement from powder diffraction data.

This six day long school aims to introduce participants to the way the information about crystal structure and sample microstructure is contained in X-ray powder diffraction patterns and how to get use of it.

The school provides a set of lectures, devoted to the main aspects of crystal structure description and fundamentals of powder diffraction. Main concepts, that Rietveld structure refinement is based on, will be covered as well.

Practical sessions are designed to initiate and promote basic skills for working with powder diffraction data and respective data treatment software. Tutors will be on disposal to help participants in the course of training.