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High Energy Microfocus Beamline Prepared for Diamond SAC/Disco Doc No: DLS-SACDISCo-μ15 SAC Issue: 1 Date: Nov 2020 DISCo Page: 1 of 23 μ15 High energy microfocus beamline Prepared for Diamond SAC/DISCo November 2020 1 Doc No: DLS-SACDISCo-μ15 SAC Issue: 1 Date: Nov 2020 DISCo Page: 2 of 23 1. Acknowledgements This proposal was produced under the direction of the μ15 User Working Group (UWG): Prof Andrew Beale University College London Dr John Claridge University of Liverpool Prof Serena Corr The University of Sheffield Prof Andrew Goodwin (Lead external champion) University of Oxford AssProf Kirsten Marie Ørnsbjerg Jensen University of Copenhagen Dr Enrique Jimenez-Melero (DUC representative) University of Manchester Dr Raymond Osborn Argonne National Laboratory Dr Arkadiy Simonov ETZ Zurich Dr Helen Blade of AstraZeneca kindly read and commented on sections of the draft proposal. The UWG met via videoconferencing on the following dates to plan and discuss this proposal: 1st UWG Meeting: 14:00-16:00 (BST) 18/09/2020 2nd UWG Meeting: 14:00-16:00 (BST) 12/10/2020 In addition, the UWG and Diamond staff were in regular email contact during the preparation of this proposal. A Community Engagement Webinar took place on 10:00-11:30 (BST) 02/11/2020 with the following agenda: Introduction to Diamond-II and the Crystallography Science Group vision, Dr Joe Hriljac μ15 Specification and Techniques, Dr Philip Chater μ15 Science Opportunities, Prof Andrew Goodwin Q&A Session We thank the large number of attendees (peak of 100 participants, which was the maximum possible under the videoconferencing license), and in particular those who contributed questions and gave offers of support which helped shape this proposal. The compilation of this document was led by: Dr Joe Hriljac (Diamond lead), Crystallography Science Group Leader Dr Philip Chater, Principal Beamline Scientist I15-1 We acknowledge the following Diamond staff for their contributions to this proposal: Dr Maria Diaz Lopez, Beamline Scientist I15-1 Miss Rachel (Wai Chi) Tang, PhD student (Diamond and University of Birmingham) Dr Christine Beavers, Principal Beamline Scientist I15 Dr Kawal Sawhney, Head of Optics & Metrology Dr John Sutter, Senior Optics Scientist Dr Lucia Alianelli, Senior Optics Scientist Dr Dean Keeble, Data Analysis Scientist Dr Elizabeth Shotton, Head of Industrial Liaison Group 2 Doc No: DLS-SACDISCo-μ15 SAC Issue: 1 Date: Nov 2020 DISCo Page: 3 of 23 2. Executive Summary In the century since the dawn of crystallography, the field of structural science has exploded from studies of simple mono-phase ordered crystal systems to include disordered, nano-structured, multi-phase and non-crystalline materials. μ15’s objective is to not only understand these increasingly complex materials, but also the increasingly complex devices in which they are used. μ15 will deliver this by revealing how bulk materials change at the atomic level, using crystallographic and local structure analyses, and how they interact at the micron level, using multi-dimensional mapping. By enabling more studies of real devices under operating conditions, μ15 will revolutionise our understanding of crucial devices like batteries, biological implants or catalyst monoliths. μ15 will deliver a suite of crystallographic techniques with the potential for high impact in a wide range of scientific fields. In this proposal we provide science cases for how μ15 can contribute to all five major physical science challenge areas highlighted in the Diamond-II Advancing Science case document, as well as a sixth area which overlaps with the life science challenges. The ability to study complex materials, heterogeneous systems and real devices means μ15 is perfectly positioned to deliver impact across a wide range of technology readiness levels. In recognition of this far-reaching applicability we have gathered huge support from a wide range of interested users from academia and industry which represents a small fraction of the potential user community. These advanced crystallographic techniques require high energy X-rays (35-100 keV) delivered into a highly stable microfocus beam. The best way to deliver these capabilities on Diamond-II is to relocate the majority of high-pressure work to a dedicated nanofocus undulator beamline, NExCUBe, allowing I15 to undergo a complete upgrade to μ15. The synergistic development of beamline hardware and software will allow for automated collection, processing and analysis of data, enabling real-time experiments. 3 Doc No: DLS-SACDISCo-μ15 SAC Issue: 1 Date: Nov 2020 DISCo Page: 4 of 23 3. Scientific case 3.1 Introduction μ15 will provide a range of new and enhanced tools for the high- crystallography community (Figure 1), allowing advanced resolution measurements to become routine and facilitating increasingly depth- computed complex experiments to inform some of the greatest scientific resolved tomography challenges of the modern age. This will be delivered through the XRD synergistic development of hardware and software targeting processed and, in many cases, analysed data in as close to real- SXD PDF time as possible, allowing interactive steering of experiments. diffuse anomalous scattering scattering Operando powder X-ray diffraction (XRD) at high (35-100 keV) grazing energy has the penetration depths needed to probe deep within 3D-ΔPDF incidence complex sample environments and real devices. Energy scanning will enable anomalous scattering experiments for a range of high- Figure 1. Techniques available on µ15, Z elements. Multiple detectors will allow experiments optimised with strong links between techniques for speed or resolution. A multi-analyser crystal array coupled to highlighted in red. 2D detectors will allow depth-resolved studies of buried interfaces. High energies enable pair distribution function (PDF) studies which provide local structure information on crystalline, nanocrystalline, defective, amorphous and liquid samples.1 PDF can be used to understand materials in which structural fluctuations play a vital role in their functionality, including advanced functional materials displaying orbital frustration, charge density waves, metal-insulator transitions and superconductivity.2,3 A 1 μm vertically focussed beam allows studies of the local structure of thin-films using grazing-incidence PDF; these could revolutionise understanding of amorphous coatings and thin-film optoelectronics.4,5 X-ray diffraction computed tomography (XRD-CT) will provide spatially-resolved information inside representative 3D volumes of bulk polycrystalline samples, revealing very fine structures after manufacture and complex spatio-temporal interactions as a response to external stimuli during service.6 Unlike standard X-ray CT, which provides simple contrast imaging based on X-ray absorption, XRD-CT allows the mapping of physico-chemical composition and (evolving) behaviour of functional materials, often as they perform their function (recently termed ‘5D imaging’).7 This insight informs the understanding of the chemistry behind phenomena that by accident or design are heterogeneous and therefore allows for the design of better performing materials with enhanced predictions of service behaviour and lifetime. μ15 will offer the ability to routinely make use of these powerful data collection and processing methods. Extending these studies to include PDF-CT measurements will provide a complete physico-chemically resolved description of crystalline and amorphous components within devices. μ15 will also perform high energy single crystal X-ray diffraction (SXD) studies to exploit diffuse scattering to probe deviations from perfect periodicity caused by point defects, extended short-range order, or thermally induced lattice vibrations. Traditionally, such measurements have been interpreted by performing atomistic simulations of the disorder, which can be slow and may not generate unique structural solutions. The latest generation of fast area detectors allows measurement of sufficiently large contiguous scattering volumes that data can be reliably transformed to generate real space probability maps of interatomic vectors. The 3D-ΔPDF is calculated by eliminating Bragg peaks before calculating the transform, so only contains vectors that deviate from the average crystal structure. Although this is another representation of the same data, it is much more intuitive to interpret without the need for extensive modelling and provides robust information on, e.g., the correlation lengths of short-range order. This makes it possible for the speed of experimental interpretation to keep pace with increasingly rapid data acquisition as well as making the results more amenable to advanced analysis methods such as machine learning. 4 Doc No: DLS-SACDISCo-μ15 SAC Issue: 1 Date: Nov 2020 DISCo Page: 5 of 23 3.2 Science enabled by project 3.2.1 Energy materials Can we observe how ions move within materials? Optimizing the performance of energy storage materials at a more fundamental level requires an understanding of the factors that limit ionic mobility in both the bulk of battery electrodes or solid-state electrolytes and across their interfaces. There have been significant advances in our ability to simulate ionic transport with ab initio theory, leading to vast materials genome libraries of candidate materials. However, our ability to validate such calculations has been hindered by limitations in our ability to measure ionic correlations in situ as a function of concentration. This has begun to change with recent advances in X-ray scattering analysis,
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