ADD2022

16 Oct 2022, 17:00 → 22 Oct 2022, 17:00 Europe/Paris

ILL4 - ground floor - Entrance Hall (Institut Laue Langevin)

Analysis in Real Space

abstract_template_ADD2019.docx

add2016_2.pdf

add2019.png

Book_of_Abstracts_ADD2019_PDF.pdf

Book_of_Abstracts_ADD2019_PDF_w_Addendums.pdf

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Cuello-SFEL2022.pdf

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Image1_ISIS logo2022.png

ISISlogo2022.png

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PDFgui-tutorial-2022.zip

PDFgui-tutorial.zip

PosterADD2022.pdf

template.docx

template.docx

Abstracts

• Book_of_Abstracts_2022.pdf
• I01-Goodwin.pdf
• I02-Terban.pdf
• I03-Keen.pdf
• I04-Fernandez.pdf
• I05-Schmidt.pdf
• I06-Fogh.pdf
• I07-Zobel.pdf
• I08-Northam.pdf
• O01-Mullens.pdf
• O02-Bang.pdf
• O03-Roth.pdf
• O04-Gussev.pdf
• O05-Dononelli.pdf
• O06-Bird.pdf
• O07-Giron.pdf
• O08-Alfinelli.pdf
• O09-Poppe.pdf
• O10-Ondrejkovic.pdf
• O11-Graham.pdf
• O12-Dengo.pdf
• O13-Cheraparambil.pdf
• O14-Orr.pdf
• O15-Wildes.pdf
• O16-Kholina.pdf
• O17-Burian.pdf
• S01-Salmon.pdf
• S02-Billinge.pdf
• S03-Neder.pdf
• S04-Bozin.pdf
• S05-Billinge.pdf
• S06-Frandsen.pdf
• S07-Tucker.pdf
• S08-Youngs.pdf
• S09-Paddison.pdf
• S10-Neder.pdf
• S11-Simonov.pdf
• S15-Sisak-Jung.pdf

Presentations

• I08-Northam.pdf
• O01-Mullens.pdf
• S02-Billinge.pdf
• S04-Bozin.pdf
• S05-Billinge.pdf
• S07-Tucker.pdf
• S08-Youngs.pdf
• S09-Padison.pdf
• S12-Vaughan.pdf
• S13-Cuello.pdf
• S15-Sisak_Jung.pdf

Presentations2019

• 1903ADDbillinge4posting.pdf
• 2019-ADD-Stunault.pdf
• 3DdPDF Pair distribution function analysis for single crystals Arkadiy Simonov .pdf
• add2016_2.pdf
• add2019_dippel.pdf
• ADD2019_Olivier_MASSON.pdf
• ADD2019_PBordet.pdf
• ADD2019_vaughan_short.pdf
• Archana ADD2019f.pdf
• Archana ADD2019.pdf
• Bowron ADD2019 - NoUnpublishedMaterial.pdf
• bozin-ADDconf2019_16-9.pdf
• bozin-PDFgui-Intro-ADD2019.pdf
• DataTreatment.pdf
• DataTreatment.pdf
• Desgranges_lds-add2019.pdf
• DiffPy-CMI-Intro-ADD2019.pdf
• discus_overview.pdf
• d_wragg_PDF Analysis of Batteries Using Diffraction Computed Tomography_short.pdf
• Frandsen_NaMnO2.pdf
• Garbarino_ADD2019_short.pdf
• James Drewitt ADD 2019.pdf
• Matt_Helen_ADD2019_to_print.pdf
• neder_single_crystal.pdf
• PaddisonSpinvert_ADD_2019.pdf
• presentationEllaSchmidt.pdf
• s41467-019-09007-1.pdf
• Salmon_ADD2019_v2.pdf
• water_az_20190321.pdf

Sunday 16 October

18:00 → 19:30 School Reception

At the ESRF Chalet

18:00 → 21:00 Welcome buffet dinner at the ESRF/ILL Canteen

Monday 17 October

08:00 → 08:30 School Reception

08:30 → 10:00 School - Day 1 - Session 1: Welcome and Introduction

Convener: Henry Fischer

08:30 Welcome

Speaker: Mark Johnson (ILL)

08:45 Introduction and practical information

Speaker: Stefano Checchia (ESRF)

09:00 Structure of Liquid and Amorphous Materials using Pair-Distribution Function Analysis

Introductory Plenary Lecture

Speaker: Phil Salmon

10:00 → 10:30 Coffee Break

10:30 → 12:30 School - Day 1 - Session 2: Introduction

Convener: Gavin Vaughan

10:30 Recent and future developments in PDF-land

Introductory Plenary Lecture

Speaker: Simon Billinge

11:30 Single-Crystal Diffuse Scattering

Introductory Plenary Lecture

Speaker: Reinhard Neder

12:30 → 14:00 Lunch

Lunch at the common ESRF/ILL Canteen

14:00 → 15:30 School - Day 1 - Session 3: Introducing Tutorials

Convener: Gabriel Cuello

14:00 PDFgui – A small box modelling platform for nanoscale structure analysis

Tutorial Introduction

Speaker: Emil Bozin

14:30 DiffPy-CMI - A software toolbox for real-space structure analysis and Complex Modelling

Tutorial Introduction

Speaker: Simon Billinge

15:00 diffpy-mpdf - Framework for computing and fitting magnetic PDFs

Tutorial Introduction

Speaker: Ben Frandsen

15:30 → 16:00 Coffee break

16:00 → 18:30 School - Day 1 - Session 4: Introducing Tutorials

Convener: Stefano Checchia (ESRF)

16:00 RMCProfile: Local structure of crystalline to amorphous materials

Tutorial Introduction

Speakers: Helen Playford, Matt Tucker

16:30 EPSR & Dissolve: Data-driven structural modelling of total scattering data

Tutorial Introduction

Speaker: Tristan Youngs

17:00 Organisational Information

Speaker: Henry Fischer

17:30 Open discussion

Speaker: Everyone

19:00 → 20:30 Dinner

ESRF/ILL canteen

Tuesday 18 October

08:30 → 09:00 School Registration

Registration for the School part still possible

09:00 → 10:30 School - Day 2 - Session 5: Introducing Tutorials

Convener: Henry Fischer

09:00 Spinvert: Magnetic structure refinement for paramagnets

Tutorial Introduction

Speaker: Joseph Paddison

09:30 DISCUS: Simulation and refinement of disordered crystal structures

Tutorial Introduction

Speaker: Reinhard Neder

10:00 3D-ΔPDF: Pair distribution function analysis for single crystals

Tutorial Introduction

Speaker: Arkadiy Simonov

10:30 → 11:00 Coffee Break

11:00 → 12:30 School - Day 2 - Session 6: Technical Stuff

Convener: Stefano Checchia (ESRF)

11:00 XRD: Experimental Procedure and Data Reduction

Short Lecture

Speaker: Gavin Vaughan

11:25 ND: Experimental Procedure and Data Reduction

Short Lecture

Speaker: Gabriel Cuello

11:50 SCD: Experimental Procedure and Data Reduction

Short Lecture

Speaker: Reinhard Neder

12:15 Hybrid Photon Counting X-Ray Detectors: from Basic Functionality to Advanced Operation during X-Ray Diffraction Experiments

Hybrid photon counting (HPC) X-ray detectors are crucial components for cutting-edge research at synchrotrons and in laboratories. In short, HPC X-ray detectors provide (i) noise-free detection and readout, (ii) high-quantum efficiency over a wide X-Ray energy range, and (iii) advanced acquisition functionality for versatile experiments at up to kilohertz image rates.

During this talk, we will address the core components of latest-generation HPC detectors, such as the PILATUS3 and EIGER2, explaining their core building blocks as well as their respective functionality. We will highlight key aspects to consider before, during, and after the experiment, to ensure the best possible data quality.

Speaker: Dubravka Sisak-Jung (DECTRIS Ltd.)

12:30 → 14:00 Lunch at ESRF/ILL Canteen

14:00 → 16:00 Tutorials: Parallel Hands-on Sessions

Parallel sessions.
Find your room on the message board, or meet your instructor at ILL Entrance Hall 10 minutes before the tutorial.

16:00 → 16:30 Coffee Break

16:30 → 18:00 Tutorials: Parallel Hands-on Sessions

Parallel sessions.
Find your room on the message board, or meet your instructor at ILL Entrance Hall 10 minutes before the tutorial.

19:00 → 20:30 Dinner

Wednesday 19 October

08:30 → 10:00 Tutorials: Parallel Hands-on Sessions

Parallel sessions.
Find your room on the message board, or meet your instructor at ILL Entrance Hall 10 minutes before the tutorial.

10:00 → 10:30 Coffee Break and Conference Registration

10:30 → 12:30 Tutorials: Parallel Hands-on Sessions

Parallel sessions.
Find your room on the message board, or meet your instructor at ILL Entrance Hall 10 minutes before the tutorial.

12:30 → 13:30 Lunch ay ESRF/ILL Canteen

13:30 → 14:00 Conference Reception

14:00 → 15:30 Conference - Day 1 - Session 1: Opening

Convener: Gavin Vaughan

14:15 Welcome

Speaker: Director ESRF

14:30 Introduction and information

Speaker: Henry Fischer

14:45 PDF Methods in Material Chemistry

Invited talk

Speaker: Andrew Goodwin

15:30 → 16:00 Coffee Break

16:00 → 18:00 Conference - Day 1 - Session 2

Convener: Gabriel Cuello

16:00 Local and extended structuring in not-so-crystalline molecular solids

Invited Talk

Speaker: Max Terban

16:45 From Total Scattering to Total Understanding: Structure-Functionality Relationships in Scheelite-Type Oxides

Oral Contribution

Speaker: Bryce Mullens (The University of Sydney / University Paris Saclay)

17:10 Probing hidden order in ferroelectric oxide thin films with single crystal diffuse X-ray scattering

Oral Contribution

Speaker: Joohee Bang

17:35 Emergent Electronic and Phonon Modes from Correlated Disorder

Oral Contribution

Speaker: Nikolaj Roth (University of Oxford)

18:00 → 21:00 Posters - Wine & Cheese: Posters

Thursday 20 October

08:00 → 08:30 Conference Registration

08:30 → 10:30 Conference - Day 2 - Session 3

Convener: Stefano Checchia (ESRF)

08:30 A pedagogical journey in search of hydrogen disorder with RMCProfile analysis of X+n data from hydrogrossular

Invited Talk

Speaker: David Keen

09:15 Exploring fundamental aspects of the structural organization in weberite-type tantalate oxides using neutron total scattering technique

Oral Contribution

Speaker: Igor Gussev (University of Tennessee, Knoxville)

09:40 Solving atomic structures by combining analysis of PDF pattern with DFT calculations in machine learning enhanced global optimization

Oral Contribution

Speaker: Wilke Dononelli (University Bremen)

10:05 Symmetry-Adapted Pair Distribution Function Analysis

Oral Contribution

Speaker: Tobias Bird (University of Warwick)

10:30 → 10:55 Coffee Break

10:55 → 12:30 Conference - Day 2 - Session 4

Convener: Gavin Vaughan

10:55 A nanoscale view of natural and engineered cements

Invited Talk

Speaker: Alejandro Fernández Martínez

11:40 Structural Role of Titanium in Glass and Glass Ceramic Materials

Oral Contribution

Speaker: Esther Girón Lange

12:05 Probing the structural and dynamical properties across the metamictization process in v-SiO2

Oral Contribution

Speaker: Erica Alfinelli (Department of Physics, University of Trento (IT))

12:30 → 13:55 Lunch at ESRF/ILL Canteen

13:55 → 15:30 Conference - Day 2 - Session 5

Convener: Gabriel Cuello

13:55 3D-ΔPDF from electron diffraction data

Invited Talk

Speaker: Ella Schmidt

14:40 Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li1.2Ni0.13Mn0.54Co0.13O2

Oral Contribution

Speaker: Romy Poppe

15:05 Diffuse scattering from phase-field-simulated ferroelectric textures

Oral Contribution

Speaker: Petr Ondrejkovic (FZU - Institute of Physics of the Czech Academy of Sciences)

15:30 → 16:00 Coffee Break

16:00 → 17:35 Conference - Day 2 - Session 6

Convener: Henry Fischer

16:00 Randomness and frustration in a S=1/2 square lattice Heisenberg antiferromagnet

Invited Talk

Speaker: Ellen Fogh

16:45 Understanding synthesis-driven structure-property relationships in quantum materials

Oral Contribution

Speaker: Jennifer Graham (Institut Laue-Langevin)

17:10 Planar Defects and morphology of CdSe QDs by SAXS/WAXS Total Scattering: Wurtzite versus Zincblende structure

Oral Contribution

Speaker: Nicola Dengo (Università degli Studi dell'Insubria)

17:35 → 19:00 Posters

19:30 → 23:00 Conference Dinner

Château de la Baume
7 Rue Joseph Moutin, 38180 Seyssins

Friday 21 October

08:55 → 10:30 Conference - Day 3 - Session 7

Convener: Gavin Vaughan

08:55 Recent advancements in laboratory PDF data quality – and why we still need synchrotrons

Invited Talk

Speaker: Mirijam Zobel

09:40 In situ diffraction and PDF studies on the structure and crystallization of perovskite based catalysts for oxygen evolution reaction

Oral Contribution

Speaker: Haritha Cheraparambil (Max-Planck-Institut für Kohlenforschung)

10:05 Imaging Buried Dislocations in Halide Perovskites with 3D Strain Mapping

Oral Contribution

Speaker: Kieran Orr (University of Oxford)

10:30 → 11:00 Coffee Break

11:00 → 12:35 Conference - Day 3 - Session 8

Convener: Henry Fischer

11:00 Structural and magnetic disorder in defect spin ice Ho2Ti1.5Sc0.5O6.75

Invited Talk

Speaker: Tomás Northam de la Fuente

11:45 The short-ranged order in the van der Waals spin glass Mn0.5Fe0.5PS3

Oral Contribution

Speaker: Andrew Wildes (Institut Laue Langevin)

12:10 Tuning local structure in Prussian blue analogues

Oral Contribution

Speaker: Yevheniia Kholina

12:35 → 14:00 Lunch

14:00 → 15:00 Conference - Day 3 - Session 9

Convener: Stefano Checchia (ESRF)

14:00 EIGER2 Upgrade: New Features for Advanced X-Ray Diffraction Experiments

Hybrid photon counting (HPC) X-ray detectors are crucial components for cutting-edge synchrotron research [1] by providing noise-free detection with advanced acquisition modes. In this regard, the latest HPC detector generation EIGER2 is setting new performance standards that push current horizons in X-ray science. These detectors combine all advantages of previous HPC detector generations while offering (i) 75 µm × 75 µm pixel size, (ii) kilohertz frame rates, (iii) negligible dead time (100 ns), and (iv) count rates of more than 107 photons per pixel.

Here, we evidence how the recently announced feature upgrade extends the capabilities of the EIGER2 and enables faster and cleaner crystallography experiments. We present how the detector enables powder diffraction experiments at up to 100 kHz, capturing transitions in-situ with <100 microsecond time resolution. Further, we show how to make use of the EIGER2s’ two energy thresholds to reduce unwanted scattering contributions from higher-harmonics radiation, leading to cleaner and more unambiguous diffraction data. Supported by experimental data from multiple beamlines around the world, these results evidence how the new EIGER2 acquisition features will advance X-ray diffraction experiments for both static and time-resolved crystallography.

[1] Förster, A., et al. (2019) Philos. Trans. R. Soc. Math. Phys. Eng. Sci. 377, 20180241.

Speaker: Max Burian (DECTRIS Ltd.)

14:25 Final discussion and closing

Speakers: Gabriel Cuello, Gavin Vaughan, Henry Fischer, Stefano Checchia (ESRF)

15:00 → 17:00 Conference - Day 3 - Visit

15:00 Visit to ILL/ESRF instruments

Speaker: ADD Organisers