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Total scattering studies and disorder


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 


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


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


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 
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


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​


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
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 


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


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


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   


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 



Magnetic structures and neutron scattering​​


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 

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​


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


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