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

Session I - Fundamentals of X-ray Powder Diffraction

• 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 computers for demonstration of the latest software
• Data mining with the PDF

66th Annual Conference on Applications of X-ray Analysis

Themen

• Apparative Entwicklungen und Komponenten zum Beispiel:
  - Messsysteme und Konzepte
  - Röntgenquellen
  - Hoch- und Tieftemperaturkammern
  - Druck-, Feuchte- und Reaktionskammern
  - Röntgenoptiken
  - Detektoren

• Analysemethoden zum Beispiel:
  - Rietveld-Anwendungen
  - Defektanalyse, Size-Strain
  - Phasenanalyse und -übergänge
  - Kristallinitätsgrad
  - Nano- & amorphe Strukturen (PDF)
  - Spannungs- und Gefügeanalyse
  - Kinetische und thermodynamische Auswertung
• Industrielle Anwendungen und aktuelle Forschungsthemen zum Beispiel:
  - Katalysatoren
  - Werkstofftechnik
  - Pharmazie und Life Science
  - Minerale und Keramik
  - Halbleitertechnik

DMG / DGK Doctoral Course
Basics and Application of Rietveld

Course Description

Powder diffraction was developed independently in 1916 by Peter Debye and Paul Scherrer in Germany and Albert Hull in the U.S. To commemorate this 100th anniversary, a half-day symposium on historical developments in powder diffraction as well as contemporary APS work was held on November 11, 2016.

Where the speakers have agreed, recordings of the talks and slides have been placed in youtube.

“Some Recollections from the Early Days of Neutron and Synchrotron X-ray Powder Diffraction”

“100 Years of Powder Diffraction”

“80+ Years of Pair Distribution Function Measurements”

"New In-Situ Capabilities at 17-BM Rapid Acquisition Powder Diffraction Line"

“Improving On Great: The High-Resolution Powder Diffractometer, 11-BM”

“What’s New in High Energy Powder Diffraction at 11-ID”

“Before GSAS to GSAS-II”

With the developments in micro-beam technology many traditional high-pressure powder samples may contain only tens or hundreds of multiple grains, displaying “spotty” poor powder patterns in diffraction images. As a result, polycrystalline structural refinement for ultrahigh-pressure samples becomes increasingly difficult and the results could be uncertain. On the other hand, successful examples of growth and preservation of micron-sized single crystal samples above 100 GPa are challenging and extremely rare. The recently developed “multigrain crystallography” treats multiple grains as a collection of single crystallites, obtaining diffraction data from a few to hundreds of single crystallites simultaneously. The multigrain approach provides great promise for structure refinement of miniature samples at ultrahigh pressures. This workshop will bring scientists from multiple disciplinary fields to (1) discuss the current status of multigrain crystallography, (2) review the currently used algorithms and various experimental procedures at synchrotron facilities, and (3) identify the challenges and opportunities of multigrain crystallography in high pressure research. Both the diffraction techniques using monochromatic and polychromatic beams will be discussed in this two-day forum.

The workshop contents:

• Â Plenary sessions with invited speakers, first day
• Â Discussions, second day
• Â Promises and limitations
• Â Indexation
• Â Integration filtering and scaling
• Â 2D/3D information
• Â Challenges and opportunities for high-pressure research

A registration fee of $150 will be assessed to all attendees except invited speakers. Â This fee includes the cost of meals, coffee breaks, and an abstract volume. Registration fee paid via PayPal (Visa and Mastercard accepted).

Organizing Committee

• Dmitry Popov (HPCAT), [email protected]
• Guoyin Shen (HPCAT), [email protected]
• Stas Sinogeikin (HPCAT), [email protected]
• Przemek Dera (University of Hawaii at Manoa), [email protected]

Local Administrator

In this workshop you will learn to interpret diffuse scattering and to simulate disordered crystal structures.Â

Defects are quite common in crystals and are responsible for a number of properties like ionic conductivity, electronic properties of indirect semiconductors etc.Â

In diffraction, defects manifest themselves by the presence of diffuse scattering. While its peak intensity usually is weak, the total scattering intensity will be an appreciable fraction of the Bragg intensities.Â

Thus, the description of these structures is largely incomplete without proper interpretation of the diffuse scattering.

The workshop covers the techniques to simulate and to refine disordered structures for a wide range of defects, and the corresponding calculation of the diffraction pattern for single crystals and powder, as well as the calculation of the pair distribution function PDF.

For more info please visit:

The school will take place July 30-August 13, 2016. The school will start at Oak Ridge National Laboratory (ORNL), Oak Ridge, TN and will continue at Argonne National Laboratory (ANL), Argonne, IL after roughly one week. Students will be housed and transportation will be provided from lodging to the school. Lodging accommodations will be available starting July 30, 2016. Lectures and hands-on experiments will be held during normal working hours, but some experiments will be conducted during evening sessions. Social events will be arranged for participants.

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 Program

The program of the school focuses on the following areas:

• The fundamentals of the interaction of X-rays and neutrons with matter
• X-ray and neutron production and experimental instrumentation
• Theory and practical application of various X-ray and neutron experimental techniques
• Hands on experience gained through experiments at the Advanced Photon Source (APS), Spallation Neutron Source (SNS) and High Flux Isotope Reactor (HFIR).

Lectures are given by prominent scientists drawn from universities, several national laboratories, and industry. Subjects for lectures include:

• Interactions of X-rays and Neutrons with Matter
• Neutron Generation and Detection
• Neutron Instrumentation
• X-ray Generation and Detection
• X-ray Instrumentation
• Single-Crystal and Surface Diffraction
• Powder Diffraction
• Inelastic Scattering
• Reflectivity
• Magnetic Scattering
• EXAFS
• Small Angle Scattering
• Diffuse Scattering
• Nuclear Resonant Inelastic X-ray Scattering
• Coherent X-ray Scattering
• Amorphous Scattering

Experiments are led by the staff of the beamlines at the APS and the staff of SNS and HFIR. Students will be divided into groups and will do six experiments. Experimental areas include:

• Powder Diffraction
• Small Angle Scattering
• Reflectivity
• Inelastic Scattering
• Quasi-elastic neutron scattering
• Liquids and Amorphous Scattering
• Stress/Strain/Texture
• EXAFS
• Single Crystal Diffraction
• Magnetic Dichroism
• Coherent X-ray Scattering
• X-ray Microprobe

Diffraction of radiation is used to determine the atomic structure of materials. The technique developed more than 100 years ago, using single crystals, which are hard to get or to make.

Exactly 100 years ago, Peter Debye alleviated this limitation with the invention of powder diffraction, making sample preparation a piece of cake.

Then 50 years later, Hugo Rietveld introduced a data analysis method that enabled accurate determination of the 3D crystal structure from the obtained powder data.

These two major steps forward make powder diffraction a standard tool in academia and industry today.

We want to celebrate the centennial + golden jubilee with you on 22 September 2016.

Day Programme

Evening Programme

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FPSchool aims to contribute to the training of scientists in treatment of X-ray and neutron diffraction data.

The school is based on intensive hands-on sessions using the computer programs of the FullProf Suite.

We are happy to announce VI-th National Crystallographic Symposium (NCS2016) that will be held on October 05-07, 2016, Sofia, Bulgaria.

As you may have already recognized this is will be the sixth "NCS" of the series started in 2009.

We have already started the preparation of the next issue of the conference (submitted manuscripts will be published in the journal “Bulgarian Chemical Communications”, a special issues due April 2017).NCS16 papers will also be online available in full text via the present platform.  You are warmly invited to come and join us!

NCS2016 is held under the auspices of BCS and is the major event on Crystallography, crystal growth, structure analyses and related techniques in Bulgaria. The Symposium aims at the applications of different crystallographic techniques in combination with other methods in the fields of materials sciences, mineralogy, biology, environmental engineering, computational methods etc. Bringing together researchers from different areas NCS16 will provide them with a high-qualified platform for them to share their latest studies and to assist further findings and collaboration.

With passionate participants from the world, NCS2016 Â would be perfect for you to present your research and find collaboration for your future work.

Conference venue

Topics

All fields of crystallography.

Presentations:

• Plenary lectures (45 + 15 min)
• Oral presentations (12 + 3 min)
• Posters

Invited plenary lecturers

Aleksandar Višnjevac
RuÄ'er BoÅ¡ković Institute
Physical Chemistry Division
Zagreb, Croatia

Bernhard Spingler
University of Zurich,
Department of Chemistry
Zurich, Switzerland

Edward Tiekink
The University of Malaya,
Kuala Lumpur, Malaysia

Horst Borrmann
Max-Planck-Institut für Chemische Physik fester Stoffe
Dresden, Germany

Miha Pavšič
University of Ljubljana
Faculty of Chemistry and Chemical Technology
Ljubljana, Slovenia

Pascal Roussel
Université de Lille
Ecole Nationale Supérieure de Chimie de Lille
Lille, France

Conference Materials

At the beginning of the Conference every participant will receive the Book of abstracts in Serbian and English.

Language

The official language of the Conference is English.

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The School is intended for senior postgraduates and postdocs in all areas of crystallography (including macro- and small-molecule crystallography, powder diffraction, and small-angle scattering) who may want to become involved in software development, but lack experience in this.

The 2017 IUCr Crystallographic Computing School will take place at the Molecular Biophysics Unit at the Indian Institute of Science in Bangalore, India. It will introduce modern methods of programming crystallographic calculations in a series of lectures and in-depth tutorials by leading crystallographic software developers. Our teachers are drawn from across the crystallographic world and include experts in protein, small-molecule and powder crystallography. By working together, we aim to share what we know with the next generation of crystallographic developers.

Diamond Light Source and the ISIS neutron and muon facility will host a four-day general introduction to these facilities, aimed at first-year PhD students within UK research-council funded Centres of Doctoral Training.