PROGRAMME
Microsymposia
Total scattering studies and disorder
Chairs:
Emil Božin
Gavin Vaughan
June 1 10:00 - 12:00
Hall Šibenik II
Total scattering and associated pair distribution function (PDF) analysis constitute a powerful methodology for local structure studies. The strength of the approach stems from its utilization, on an equal basis, of both the Bragg and diffuse scattering signals to create a model-free histogram of interatomic distances. The PDF has no presumption of periodicity, making it ideal for studying structure of any class of material, and on a hierarchy of length-scales. The methodology can thus be routinely applied to diverse material classes from molecular systems, liquids, solutions, glasses, nanocrystalline, nanoporous and bulk crystalline materials with heterogeneities. This symposium will emphasize in particular novel and emerging approaches in total scattering data acquisition and analysis that expand the horizons of applicability of this potent method to such areas as studies of thin films, textured materials, local magnetism, and works under in-situ and operando conditions and in complex sample environments.
10:00 - 10:30 Ann-Christin Dippel
keynote MS1-K1 Local structure at a critical angle: grazing incidence total scattering from thin films
10:30 - 11:00 Federica Bertolotti
keynote MS1-K2 A synergic combination of total scattering methods in reciprocal space based on the Debye scattering equation to shed light on the nanoscale regime
11:00 - 11:30 Benjamin Frandsen
keynote MS1-K3 Magnetic PDF: a magnetic addition to the total scattering toolbox
11:30 - 11:45 El-Eulmi BENDEIF
oral MS1-O1 New approach to characterize functional nanomaterials from In situ PDF analysis: Application to Spin Crossover
nanomaterials
11:45 - 12:00 Sabrina Thomä
oral MS1-O2 Double-differential pair distribution function analysis to study interfacial signals around iron oxide nanoparticles
Structural biology and pharmaceutical materials
Chairs:
Irene Margiolaki
Fabia Gozzo
June 1 10:00 -12:00
Hall Šibenik XI
The crystal structure of pharmaceuticals and biological macromolecular compounds by unveiling the details of their intra- and inter-molecular interactions and their physicochemical properties eventually offers the key for understanding their mechanism of action. X-ray powder diffraction (XRPD), traditionally confined to crystal structure identification only due to the intrinsic higher complexity of powder data analysis and interpretation has proved how a powerful tool it can instead be for ab-initio structure solution, identification of macromolecular phase transitions, quantitative analysis in drug substances and products. This MS covers XRPD applications and recent improvements related to the study of complex organic compounds from drug screening to structure-based drug design. This session merges recent studies in the field of drug formulation and delivery processes, as well as polymorph identification and the effect of ligands and environmental conditions upon crystal characteristics.
10:00 - 10:30 Pamela Whitfield
keynote MS2-K1 Addressing the challenges of the pharma industry using powder diffraction
10:30 - 11:00 Arnaud Grandeury
keynote MS2-K2 Relevance of solid forms and its implication on the performance of pharmaceutical drug products
11:00 - 11:15 Chris Smalley
oral MS2-O1 Multi-technique approaches for structure determination of organic materials from powder X-ray diffraction data
11:15 - 11:30 Dimitris Triandafillidis
oral MS2-O2 The T2 structure of polycrystalline cubic insulin
11:30 - 11:45 Maria Spiliopoulou
oral MS2-O3 Macromolecular X-ray powder diffraction & protein-based drug screening: high resolution structure of the
pharmaceutical peptide, octreotide
11:45 - 12:00 Maxwell Terban
oral MS2-O4 Characterizing structural effects due to micronization and amorphization on an active pharmaceutical ingredient for HIV treatment
Rational design of materials for energy conversion and storage
Chairs:
Gwenaëlle Rousse
Radovan Cerny
June 1 13:30 -15:30
Hall Šibenik II
Powder diffraction plays an important role in the studies of materials for energy storage and conversion thanks to its capacity to perform in-situ and operando type of measurement. Understanding structural behavior including phase transitions, reactions and decomposition of the materials exposed to the working conditions helps designing new materials with desired properties. The invited and selected talks will cover materials for batteries, catalysis, gas capture, photovoltaics, thermoelectricity etc.
13:30 - 14:00 Paula Abdala
keynote MS3-K1 Combined X-ray absorption and diffraction studies to establish structure-activity relationships in catalysts for
CO2 valorization
14:00 - 14:30 Wolfgang Zeier
keynote MS3-K2 Using diffraction to understand synthetic and structural influences on ionic conduction in solids
14:30 - 14:50 Florian Strauss
oral MS3-O1 Rational design of tailored cathode active materials for application in all-solid-state batteries
14:50 - 15:10 Xavier Alcobé
oral MS3-O2 Phase analysis and structural and micro-structural characterization of thin film chalcogenides for PV applications
15:10 - 15:30 Michael Pitcher
oral MS3-O3 A super-excess of interstitial oxide in the melilite structure isolated by direct crystallisation of under-cooled melts
Line profile analysis
Chairs:
Milan Dopita
Andreas Leineweber
June 1 13:30 -15:30
Hall Šibenik XI
Since its discovery and development during the last century the diffraction line profile analysis (LPA) acts as one of most utilized
method for determination of real structure of polycrystalline materials. LPA allows separating and determining the size and strain
contributions of the diffraction peak broadening, to estimate the types and frequencies of lattice defects. Many method exist, starting from Scherrer, through Williamson-Hall and Warren-Averbach methods till whole powder pattern modelling or fitting procedures. LPA methods were in past successfully adopted for real structure parameters determination in whole variety of materials starting from bulk materials, metals, severely deformed materials, ultrafine-grained materials, coatings, metallic foams and powders to recently widely studied nanomaterials. This MS will be focused on the news and progress in the LPA methodology, correlation of the LPA results with other complementary methods and to the real structure of materials determination using the line profile analysis.
13:30 - 14:00 Alberto Leonardi
keynote MS4-K1 Dynamic lattice distortion in metal nanocrystals
14:00 - 14:30 Sebastian Bette
keynote MS4-K2 Quantification of stacking faults in layered inorganic materials by grid search optimization routines
14:30 - 14:50 Philippe Lacorre
oral MS4-O1 On cationic order-disorder in double scheelite type La2SiMoO8 fergusonite : a neutron and X-ray powder
diffraction study
14:50 - 15:10 David Rafaja
oral MS4-O2 Microstructure features accompanying the stabilization of metastable zincblende CdSe nanocrystals
15:10 - 15:30 Marek Kojdecki
oral MS4-O3 Instrumental function for X-ray powder diffractometry
Functional materials: structure and properties
Chairs:
Jasminka Popović
Tomče Runčevski
June 2 10:00 - 12:00
Hall Šibenik II
Functional materials can defined as compounds which exhibit responses against external stimuli. This MS will focus on structure-properties interplay in variuos electronic, optical, magnetic and thermosalient materials, in particular sensors and actuators, battery materials, high performance semiconductors, high efficiency luminescent materials for energy saving, separation and adsorption materials for reduced material and energy consumption, and biological glue and artificial bones for regenerative medicine.
10:00 - 10:30 Željko Skoko
keynote MS5-K1 Is the negative compressibility governing force behind the thermosalient effect?
10:30 - 11:00 Torsten Brezesinski
keynote MS5-K2 Tailoring layered Ni-rich oxide cathode materials for inorganic solid-state battery applications
11:00 - 11:15 Aleksandra Djurišić
oral MS5-O1 Phase transformations in quasi-2D halide perovskites
11:15 - 11:30 Giorgia Confalonieri
oral MS5-O2 Structural analysis of the LTL/OMC hybrid UV filter: the new frontier of sunscreen
11:30 - 11:45 Simone Dolabella
oral MS5-O3 Real and Fourier space traveling: multi-dimensional mapping of lattice strain and tilt of a suspended silicon
nanowire in a monolithic system
11:45 - 12:00 Anna Vivani
oral MS5-O4 Structure-properties study of formamidinium tin iodide perovskite nanocrystals
Stress-strain, texture and thin film analysis
Chairs:
David Rafaja
Kenneth R. Beyerlein
June 2 10:00 - 12:00
Hall Šibenik XI
The physical properties of thin film materials are strongly influenced by microstructural features including lattice strain, texture, defect density and interfacial structure. This MS will cover recent efforts in materials structure-property engineering and cutting-edge characterization methodologies.
10:00 - 10:30 Martin Roelsgaard
keynote MS6-K1 Local structure in real time during magnetron sputter deposition: in situ grazing incidence total scattering
10:30 - 11:00 Cosmin Romanitan
keynote MS6-K2 Microstructural investigations in GaN thin films via X-ray diffraction
11:00 - 11:15 Martin Thümmler
oral MS6-O1 In situ observation of the high-temperature reactions between thin films of aluminum and fused silica substrates
11:15 - 11:30 Radomír Kužel
oral MS6-O2 Preparation and study of strongly oriented hexagonal ferrites
11:30 - 11:45 Markus Hoelzel
oral MS6-O3 Diffraction-based determination of single-crystalline elastic constants in polycrystalline titanium alloys
11:45 - 12:00 Aurelio Borzì
oral MS6-O4 Influence of deposition method and parameters on the microstructure of highly epitaxial Pt thin films
Non ambient in-situ and in-operando studies
Chairs:
Paul Attfield
Robert Dinnebier
June 2 13:30 - 15:30
Hall Šibenik II
This MS will cover materials problems where in-situ or in-operando diffraction can give valuable insights into processes occurring under non-ambient conditions, for example, crystallization, high pressure or temperature transformations, operation of batteries and fuel cells, absorption of gases into porous materials, catalytic processes, and field-switching of ferroelectrics or magnets.
13:30 - 14:00 Luzia Germann
keynote MS7-K1 Monitoring polymorphic control during mechanochemical cocrystallization through in situ X-ray powder
diffraction
14:00 - 14:30 Tomce Runcevski
keynote MS7-K2 In situ crystallization of model minerals on Titan, Saturn's Moon
14:30 - 14:45 Marchivie Mathieu
oral MS7-O1 Contribution of powder X-ray diffraction to the full description of molecular switches behavior under pressure at variable temperature
14:45 - 15:00 Peter Stephens
oral MS7-O2 In-situ studies of molecular copper compounds for highly selective purification of ethylene
15:00 - 15:15 Ivana Brekalo
oral MS7-O3 Scale-up of agrochemical urea-gypsum cocrystal synthesis using thermally-controlled mechanochemistry
15:15 - 15:30 Anasuya Adibhatla
oral MS7-O4 Next generation MetalJet sources enabling 10µm high brightness high energy beams for high pressure
diffraction application
Progress in structure solution and refinement
Chairs:
Angela Altomare
Kenneth Shankland
June 2 13:30 - 15:30
Hall Šibenik XI
In recent years, the number of new crystal structures that have been solved and refined from powder diffraction data, and subsequently deposited in structural databases, has been steadily increasing. MS08 aims to cover the relevant advances in theory, experimental / computational methodology, and software for powder structure solution / refinement that have underpinned this increase. The application of these advances to particularly challenging crystal structures will be a key element.
13:30 - 14:00 Irene Margiolaki
keynote MS8-K1 BioXRPD: from peptides to proteins
14:00 - 14:30 Kasper Tolborg
keynote MS8-K2 Multipole electron densities from powder X-ray diffraction
14:30 - 15:00 David Billing
keynote MS8-K3 Revitalizing pdCIF and gearing it for the future
15:00 - 15:15 Manuel Hinterstein
oral MS8-O1 Strain, texture, and Rietveld analysis for piezoceramics (STRAP)
15:15 - 15:30 Dubravka Šišak Jung
oral MS8-O2 When a routine fails: problems with small organic molecules and how to solve them
Nanomaterials: Structural, microstructural and surface aspects
Chairs:
Paolo Scardi
Antonella Guagliardi
June 3 10:00 -12:00
Hall Šibenik II
Nanomaterials form a distinct class compared to their massive counterparts, not only for the peculiar properties deriving from quantum and surface effects, but for the structural and microstructural aspects, which require specific analytical tools and procedures. This is particularly evident for the diffraction techniques discussed in this microsymposium, dedicated to XRD investigation methodologies with examples of applications.
10:00 - 10:30 Tereza Košutova
keynote MS9-K1 Real structure and thermal stability of homogeneous and heterogeneous nanoparticles prepared by gas
aggregation cluster sources
10:30 - 11:00 Antonia Neels
keynote MS9-K2 Structural in-situ investigations for nanoparticle systems and their early event dynamics in biological
environments
11:00 - 11:15 Marcelo Augusto Malagutti
oral MS9-O1 Structural and microstructural investigation of β-CoTe nanocrystals synthesized via mechanochemistry:
exploration of different computational tools in the line profile analysis of X-ray powder diffraction data
11:15 - 11:30 Nicola Dengo
oral MS9-O2 Planar defects and morphology of CdSe QDs by SAXS/WAXS total scattering: wurtzite vs. zincblende structure
11:30 - 11:45 Sanja Burazer
oral MS9-O3 An abrupt change from moderately positive to colossal negative thermal expansion caused by imidazolate
nanocomposite formation
11:45 - 12:00 Sebastian Bette
oral MS9-O4 Microstructural insights into the ordering process of the novel cubic polymorph of low-temperature disordered
Cu2ZnSnS4
Magnetic structures and neutron scattering
Chairs:
Gwilherm Nenert
María Teresa Fernández-Díaz
June 3 10:00 -12:00
Hall Šibenik XI
10:00 - 10:30 Pascal Manuel
keynote MS10-K1 Single phase charge ordered stoichiometric CaFe3O5 with commensurate and incommensurate trimeron
ordering
10:30 - 11:00 Elena Solana-Madruga
keynote MS10-K2 High pressure Mn3MnB’2O9 A-site manganites: complex magnetic modulation driven by cation B-site order
11:00 - 11:20 Mirela Dragomir
oral MS10-O1 Magnetic ground state of the geometrically frustrated S = 1/2 antiferromagnet La2LiMoO6
11:20 - 11:40 Simon Rosenqvist Larsen
oral MS10-O2 On the atomic and magnetic structures of Mn2Co3Ge
11:40 - 12:00 Kunlang Ji
oral MS10-O3 High field neutron study and complex magnetic structures of the NTO-type double corundum Ni2ScSbO6
Utilization of complementary techniques for structural studies and imaging
Chairs:
Bob Cernik
Michela Brunelli
June 3 13:30 -15:30
Hall Šibenik II
Technical advances in instrumentation, such as intense X-ray beams, high efficiency and energy sensitive detectors, with combined ancillary probes, have made powder diffraction a unique tool for spatially and time resolved physico-chemical investigations on complex systems of interest in materials chemistry and environmental science. In addition, these methods allow us to create full 3D reconstructed images from crystallographic phase or spectroscopic information.This is because powder diffraction can couple flexible sample environments with complementary techniques (i.e., fluorescence or absorption spectroscopy/phase contrast or colour tomography) and simultaneous ancillary probes (Mass Spectrometry, Raman or InfraRed Spectrometry) for studying solid state structural processes in realistic environments. Example would include the study of catalysis; battery and fuel cells, cement and cementitious materials and engineered stains in fabricated components all on the relevant time scale to the underlying processes. This micro-symposium will emphasize novel and emerging developments in these fields for structure analysis and imaging.
13:30 - 14:00 Carlotta Giacobbe
keynote MS11-K1 Combining imaging and diffraction based techniques for hierarchical materials characterization.
14:00 - 14:30 Aram Bugaev
keynote MS11-K2 Synergetic coupling of X-ray absorption and diffraction techniques for in situ and operando study of palladium- c
based catalysts
14:30 - 14:45 Ivana Turková
oral MS11-O1 X-ray diffraction as a significant forensic analysis in the field of cultural heritage examination
14:45 - 15:00 Samuel Johnston
oral MS11-O2 A synchrotron nano-beam X-ray Diffraction-Computed Tomography (XRD-CT) study of damage in MAX phase
accident tolerant nuclear fuel cladding (ATFC).
15:00 - 15:15 Thomas Zillhardt
oral MS11-O3 Improving contrast and speed of acquisition in the fast digital tomosynthesis of non-stained biological samples using rapid-switching multi-spectral imaging
15:15 - 15:30 Partha Paul
oral MS11-O4 Using XRD-CT to characterize structural, chemical and morphological degradation of high-Ni NMC cathodes
Advances in powder diffraction instrumentation at large facilities
Chair:
Ivan Halasz
June 3 13:30 -15:30
Hall Šibenik XI
Next generation x-ray and neutron sources are rapidly changing powder diffraction. Increased flux, reduced source sizes and improved detectors have driven significant progress in spatially resolved, in-situ and parametric studies. This MS will highlight scientific discoveries using powder methods, and place them in the context of the new European facilities coming on stream in 2022 and beyond.
13:30 - 14:00 Marco Di Michiel
keynote MS12-K1 New opportunities for operando X-ray diffraction studies at the Materials Chemistry Beamline ID15A
14:00 - 14:30 Eric Dooryhee
keynote MS12-K2 Materials Science at Brookhaven’s NSLS-II High Energy X-ray beamlines
14:30 - 14:50 Christopher Ward
oral MS12-O1 Diffraction capabilities at MAX IV synchrotron
14:50 - 15:10 Mahmoud Abdellatief
oral MS12-O2 First X-ray powder diffraction experiments in MS beamline at the SESAME synchrotron
15:10 - 15:30 Bernd Hinrichsen
oral MS12-O3 High throughput synchrotron powder diffraction, democratising quality