MS01 The current state and future prospects of Functional Materials

Dave G. Billing
Giorgia Confalonieri

Functional materials, by definition, encompass compounds that demonstrate responsive behavior in the presence of external stimuli. This symposium will center its attention on the intricate interplay between structure and properties in a diverse array of electronic, optical, magnetic, and thermosalient materials. Specifically, the focus will be the investigation of the mechanisms governing their response to diverse triggers offering an intriguing exploration of structure variations and their potential applications. The MS will cover studies of several materials used in the technological field such as ferroelectrics, actuators, sensors, electrocatalysis, energy storage materials, high-performance semiconductors, gas separation and absorption, biological materials, and more.

Keynote 1 – Kirsten M. Ø. Jensen (Univ. of Copenhagen, Denmark)
In situ and operando total scattering studies of materials for electrocatalysis

Keynote 2 – Matteo Bianchini (Univ. of Bayreuth, Germany)
In situ observation of crystallographic transformations during (electro)chemical reactions in positive electrode materials

MS02 In situ and operando studies

Paul Attfield
Kamil Dziubek

This MS will cover materials studies using in-situ or in-operando diffraction techniques with a focus on processes occurring under non-ambient conditions, for example crystallization, high pressure or non-ambient temperature experiments, operation of batteries and fuel cells, absorption of gases into porous materials, catalytic processes, and field-switching of ferroelectrics or magnets.

Keynote 1 – Rachel Husband (Deutsches Elektronen Synchrotron, Germany)
MHz X-ray diffraction in the diamond anvil cell

Keynote 2 – Joshua Makepeace (Univ. of Birmingham, UK)
Observing bulk transport of reactive species in ammonia synthesis catalyst composites

MS03 Structure and dynamics in disordered materials with total scattering methods

Martin Schmidt
Federica Bertolotti

Total scattering methods in reciprocal and real space (e.g. pair-distribution function analyses) have proven extremely useful for characterizing the local structure of materials upon downsizing and short-range defects. These methods use both Bragg and diffuse scattering signals impartially, without any assumption of periodicity and order, making them suitable for studying the structure of different categories of materials at multiple length scales. Moreover, total scattering methods allow the retrieval of precise atomic-scale details in materials, especially those that exhibit deviations from the average structure, as is the case for many (nano)crystalline materials of interest for applications.
This symposium will focus on novel methodologies and applications of total scattering for molecular systems, glasses, amorphous, nanocrystalline and nanoporous materials, and defective bulk structures. In addition, with the development of dedicated facilities, the natural extension of this research field towards the study of very fast structural changes, dynamic processes, and out-of-equilibrium structures will be explored.

Keynote 1David Keen (ISIS Facility,  UK)
100 Years of the Total Scattering Method – from copper X-ray tubes to XFELs via neutrons and X-ray synchrotrons

Keynote 2 – Tatiana E. Gorelik (Helmholtz Centre for Infection Research, Germany)
ePDF – PDF from electron diffraction data

MS04 Materials for energy conversion and storage

Gwenaelle Rousse
David S. Wragg

The symposium will focus on advancements in materials for energy conversion and storage enabled by developments in diffraction-based methods. The symposium will cover both material-specific cases and novel methodological developments aimed at improving our understanding of energy materials.

Keynote 1 – Claire Villevielle (Univ. Grenoble Alpes, France)
Multiscale investigation of batteries using advanced operando techniques

Keynote 2 – Stefano Checchia (ESRF, France)
Operando chemical-structural mapping in energy materials

MS05 Innovation in structure solution and refinement

Jan Rohlicek
Elena Kabova

The microsymposium aims to cover relevant recent advances in theory, methodology and software for structure solution and refinement. The application of these advances to particularly challenging crystal structures will be a key element.

Keynote 1 – Martin Schmidt (Goethe Univ., Germany)
Structure determination of nanocrystalline organic compounds by a global fit to the PDF

Keynote 2 – Mark Spillman (UK Civil Service, UK)
GPU-accelerated molecular crystal structure determination from powder diffraction data

MS06 Nanomaterials, surfaces and interfaces

Paolo Scardi
Sebastian Bette

Nanomaterials exhibit unique characteristics distinct from their bulk counterparts, due not only to quantum and surface effects but also to peculiar structure and microstructure. These distinctive characteristics require the use of specific analytical tools and methodologies. This symposium is dedicated to different techniques for studying nanomaterials based on XRD, with emphasis on the relevance of the results in specific case studies and complementarity with other nanomaterial science investigation techniques.

Keynote 1 – Federica Bertolotti (Univ. Insubria, Italy)
Shedding light on halide perovskite nanocrystals with total scattering methods

Keynote 2 – Sebastian Mangelsen (Univ. of Kiel, Germany)
Where the journey begins: Hydroxycarbonates for the preparation of catalysts

MS07 Pharmaceutical and biological materials

Fabia Gozzo
Maria Spiliopoulou

Diffraction has emerged as a powerful tool in the structural characterization of pharmaceutical compounds and biological materials. This microsymposium aims to showcase the multifaceted capabilities of Powder Diffraction techniques in elucidating the structural properties of small pharmaceutical compounds and biological macromolecules, with a special focus on the complementary role of synchrotron radiation in enhancing data quality and precision. Pharmaceutical materials, often existing as crystalline powders, require detailed structural analysis to ensure the quality, stability, and bioavailability of the final product. Powder Diffraction offers a non-destructive means to investigate the crystalline phase, polymorphism, and crystallographic properties of these compounds, leading to improved drug development processes and formulations. The combination of Powder Diffraction with synchrotron radiation sources not only provides unparalleled data quality but also enables rapid data collection, making it an indispensable tool in pharmaceutical research. In the realm of biological materials, particularly proteins, Powder Diffraction has gained recognition for its ability to unveil crucial structural insights. By investigating protein powders, researchers can determine important structural features such as unit cell parameters, space groups, and electron density maps. Understanding the structural aspects of proteins can have profound implications in drug discovery, disease understanding, and biotechnology applications. The incorporation of synchrotron radiation in Powder Diffraction experiments enhances the resolution and accuracy of structural determinations for proteins, offering unique opportunities to delve into the intricacies of their three-dimensional structures.
This microsymposium will bring together researchers from diverse backgrounds to share their experiences and discoveries in the field of Powder Diffraction applied to pharmaceutical and biological materials. Through presentations and discussions, we aim to highlight the key role of Powder Diffraction techniques, including the utilization of synchrotron radiation, in advancing our understanding of these critical areas. Join us in exploring the structural realm and its impact on drug development, biomolecular research, and beyond.

Keynote 1 – Karen Robertson (Univ. of Nottingham, UK)
Segmented flow crystallisation as a powerful non-invasive sampling tool for PXRD

Keynote 2 – Pedram Mehrabi (Univ. of Hamburg, Germany)
Multidimensional serial synchrotron crystallography

MS08 Magnetic structures and neutron scattering

Oksana Zaharko
Mark Senn

Neutron powder diffraction (NPD) remains the central technique for studying the long range ordering of magnetic moments in solid state materials. Constant advances in sample environments and neutron diffractometers are enabling the study of ever more subtle magnetic orderings as a function of in situ control parameters such as pressure and applied magnetic field. Emerging data analysis procedures now allow for the effective interrogation of diffuse background signatures, that are present in many magnetically disordered state. Further exciting opportunities exist for the detections of unusual orderings related to higher order magnetic multipoles and altermagnetism. This MS aims to showcase recent advances and new opportunities for NPD across all of these areas and beyond.

Keynote 1 – Matthew Coak (Univ. of Birmingham, UK)
Tuning dimensionality and magnetism in van-der-Waals Mott insulators FeP(S,Se)3

Keynote 2 – Fabio Denis Romero (Univ. of Grenoble Alpes, CNRS, Institut Néel, France)
Frustration and A’ magnetic order in AA’3B4O12 quadruple perovskites

MS09 Combining complementary techniques for structural studies

Antonia Neels
Kenneth Harris

Recent advances in instrumentation technology and data analysis methods have made powder diffraction and scattering techniques a powerful tool for studying complex systems in materials chemistry, environmental science, and biomedical research. It enables three-dimensional reconstructions from crys-tallography based information and can be combined very productively with spectroscopy methods, such as Raman and NMR, as well as various imaging techniques, computational methodologies, and techniques for thermal anal-ysis, etc. This micro-symposium will highlight the interplay of powder diffrac-tion methods with complementary analytical tools to gain detailed under-standing of complex structural processes in realistic settings. The emphasis will be on augmented information benefiting from the combination of synergistic analytical methods for tackling structural problems in chemistry, materials science and biology.
Keynote 1 – Marianne Liebi (EPFL and PSI, Switzerland)
SAXS imaging in Biomedical Applications
Keynote 2 – Doris Braun (Univ. of Innsbruck, Austria)
Structural Exploration of Multi-Component Systems: Complementary Experimental and Computational Insights

MS10 Microstructure, texture and line profile analysis

Nathalie Audebrand
David Rafaja

Despite the recent developments in alternative experimental techniques, the diffraction methods play still a key role in the texture analysis and in the microstructure characterization of materials using the line profile analysis. In the near future, the importance of diffraction methods will further increase with, on one hand, a wider availability of the synchrotron and spallation sources and beamlines, and on the other hand, with higher-performances of laboratory diffractometers in terms of resolution and acquisition time, for materials science allowing for in situ and operando experiments facilitating the development of new technologies for materials production, functionalization and for tailoring of the materials properties. This microsymposium is intended as a forum for discussion about current developments in the microstructure characterization of materials with the focus on texture and line profile analysis

Keynote 1 – Karen Pantleon (Technical University of Denmark – DTU, Denmark)
Internal structure of electroplated iron-based alloy coatings with extreme hardness

Keynote 2 – Andras Borbely (Mines Saint-Étienne, France)
Strain anisotropy in plastically deformed crystals

MS11 Artificial Intelligence for powder diffraction

Nicola Corriero
William D. Ratcliff

The utilization of artificial intelligence and machine learning (AI/ML) is crucial in many scientific fields, encompassing a range of statistical algorithms that construct predictive or decision-making models by drawing inferences from data. In case of powder diffraction, its potential is revolutionary, streamlining complex pattern analysis. ML rapidly identifies crystal structures, phases, and microstructural features, aiding research in catalysis, energy storage, and nanomaterials. This symposium highlights AI’s pivotal role in powder diffraction, showcasing cutting-edge applications and transformative potential.

Keynote 1 – Niaz Abdolrahim (Univ. of Rochester, USA)
AI Models for Dynamic Analysis of X-ray Diffraction Data

Keynote 2 – Simon Billinge (Columbia Univ., USA)
AI at your service: AI as a tool for extracting more science, more easily from powder diffraction data

MS12 Quantitative analysis: state of the art and new perspectives

Gilberto Artioli
Alessandro Gualtieri

The quantitative phase analysis (QPA) of complex samples has long been a scientific endeavor of great importance and QPA is now a powerful tool for researchers seeking a detailed understanding of materials and their applications to natural and industrial processes. Taking advantage of the existing experimental set-ups and software, QPA allows the determination of the composition of mixed crystalline and amorphous complex matrices such as ceramics/glass-ceramics, cementitious materials, bricks, alloys, pharmaceutics, catalytic materials, raw materials, soils, wastes and secondary raw materials, and many more. Furthermore, QPA is essential in studying structural changes during phase transformations, providing valuable insights into the behavior of materials under non-environmental conditions. Extracting accurate and reliable data from the powder patterns is still far from being a routine method, and it requires innovative approaches and meticulous corrections, calling for detailed analytical protocols.
This symposium focuses on the state-of-the-art of QPA and welcomes contributions on the use and recent advances of this analytical method in both academic research and industrial applications.

Keynote 1 – Giuseppe Cruciani (Univ. of Ferrara, Italy)
Quantitative phase analysis as a tool to develop the circularity of construction and demolition waste

Keynote 2 – Ruben Snellings (Katholieke Univ. Leuven, Belgium)
The use of quantitative phase analysis for the characterization of cementitious materials

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