|
|
Jaydeep
Patel
,
Adam
Round
,
Raphael
De Wijn
,
Mohammad
Vakili
,
Gabriele
Giovanetti
,
Diogo Filipe Monrroy Vilan E
Melo
,
Juncheng
E
,
Marcin
Sikorski
,
Jayanth
Koliyadu
,
Faisal H. M.
Koua
,
Tokushi
Sato
,
Adrian
Mancuso
,
Andrew
Peele
,
Brian
Abbey
Open Access
Abstract: Automated evaluation of optical microscopy images of liquid jets, commonly used for sample delivery at X-ray free-electron lasers (XFELs), enables real-time tracking of the jet position and liquid jet hit rates, defined here as the proportion of XFEL pulses intersecting with the liquid jet. This method utilizes machine vision for preprocessing, feature extraction, segmentation and jet detection as well as tracking to extract key physical characteristics (such as the jet angle) from optical microscopy images captured during experiments. To determine the effectiveness of these tools in monitoring jet stability and enhancing sample delivery efficiency, we conducted XFEL experiments with various sample compositions (pure water, buffer and buffer with crystals), nozzle designs and jetting conditions. We integrated our real-time analysis algorithm into the Karabo control system at the European XFEL. The results indicate that the algorithm performs well in monitoring the jet angle and provides a quantitative characterization of liquid jet stability through optical image analysis conducted during experiments.
|
Dec 2024
|
|
|
|
Open Access
Abstract: Many coherent imaging applications that utilize ultrafast X-ray free-electron laser (XFEL) radiation pulses are highly sensitive to fluctuations in the shot-to-shot statistical properties of the source. Understanding and modelling these fluctuations are key to successful experiment planning and necessary to maximize the potential of XFEL facilities. Current models of XFEL radiation and their shot-to-shot statistics are based on theoretical descriptions of the source and are limited in their ability to capture the shot-to-shot intensity fluctuations observed experimentally. The lack of accurate temporal statistics in simulations that utilize these models is a significant barrier to optimizing and interpreting data from XFEL coherent diffraction experiments. Presented here is a phenomenological model of XFEL radiation that is capable of capturing the shot-to-shot statistics observed experimentally using a simple time-dependent approximation of the pulse wavefront. The model is applied to reproduce non-stationary shot-to-shot intensity fluctuations observed at the European XFEL, whilst accurately representing the single-shot properties predicted by FEL theory. Compared with previous models, this approach provides a simple, robust and computationally inexpensive method of generating statistical representations of XFEL radiation.
|
Nov 2023
|
|
|
|
Haoyuan
Li
,
Reza
Nazari
,
Brian
Abbey
,
Roberto
Alvarez
,
Andrew
Aquila
,
Kartik
Ayyer
,
Anton
Barty
,
Peter
Berntsen
,
Johan
Bielecki
,
Alberto
Pietrini
,
Maximilian
Bucher
,
Gabriella
Carini
,
Henry N.
Chapman
,
Alice
Contreras
,
Benedikt J.
Daurer
,
Hasan
Demirci
,
Leonie
Flűckiger
,
Matthias
Frank
,
Janos
Hajdu
,
Max F.
Hantke
,
Brenda G.
Hogue
,
Ahmad
Hosseinizadeh
,
Mark S.
Hunter
,
H. Olof
Jönsson
,
Richard A.
Kirian
,
Ruslan P.
Kurta
,
Duane
Loh
,
Filipe R. N. C.
Maia
,
Adrian P.
Mancuso
,
Andrew J.
Morgan
,
Matthew
Mcfadden
,
Kerstin
Muehlig
,
Anna
Munke
,
Hemanth Kumar Narayana
Reddy
,
Carl
Nettelblad
,
Abbas
Ourmazd
,
Max
Rose
,
Peter
Schwander
,
M.
Marvin Seibert
,
Jonas A.
Sellberg
,
Raymond G.
Sierra
,
Zhibin
Sun
,
Martin
Svenda
,
Ivan A.
Vartanyants
,
Peter
Walter
,
Daniel
Westphal
,
Garth
Williams
,
P. Lourdu
Xavier
,
Chun Hong
Yoon
,
Sahba
Zaare
Open Access
Abstract: Single Particle Imaging (SPI) with intense coherent X-ray pulses from X-ray free-electron lasers (XFELs) has the potential to produce molecular structures without the need for crystallization or freezing. Here we present a dataset of 285,944 diffraction patterns from aerosolized Coliphage PR772 virus particles injected into the femtosecond X-ray pulses of the Linac Coherent Light Source (LCLS). Additional exposures with background information are also deposited. The diffraction data were collected at the Atomic, Molecular and Optical Science Instrument (AMO) of the LCLS in 4 experimental beam times during a period of four years. The photon energy was either 1.2 or 1.7 keV and the pulse energy was between 2 and 4 mJ in a focal spot of about 1.3 μm x 1.7 μm full width at half maximum (FWHM). The X-ray laser pulses captured the particles in random orientations. The data offer insight into aerosolised virus particles in the gas phase, contain information relevant to improving experimental parameters, and provide a basis for developing algorithms for image analysis and reconstruction.
|
Nov 2020
|
|
I03-Macromolecular Crystallography
|
Max O.
Wiedorn
,
Dominik
Oberthuer
,
Richard
Bean
,
Robin
Schubert
,
Nadine
Werner
,
Brian
Abbey
,
Martin
Aepfelbacher
,
Luigi
Adriano
,
Aschkan
Allahgholi
,
Nasser
Al-Qudami
,
Jakob
Andreasson
,
Steve
Aplin
,
Salah
Awel
,
Kartik
Ayyer
,
Saša
Bajt
,
Imrich
Barák
,
Sadia
Bari
,
Johan
Bielecki
,
Sabine
Botha
,
Djelloul
Boukhelef
,
Wolfgang
Brehm
,
Sandor
Brockhauser
,
Igor
Cheviakov
,
Matthew A.
Coleman
,
Francisco
Cruz-Mazo
,
Cyril
Danilevski
,
Connie
Darmanin
,
R. Bruce
Doak
,
Martin
Domaracky
,
Katerina
Dörner
,
Yang
Du
,
Hans
Fangohr
,
Holger
Fleckenstein
,
Matthias
Frank
,
Petra
Fromme
,
Alfonso M.
Gañán-Calvo
,
Yaroslav
Gevorkov
,
Klaus
Giewekemeyer
,
Helen Mary
Ginn
,
Heinz
Graafsma
,
Rita
Graceffa
,
Dominic
Greiffenberg
,
Lars
Gumprecht
,
Peter
Göttlicher
,
Janos
Hajdu
,
Steffen
Hauf
,
Michael
Heymann
,
Susannah
Holmes
,
Daniel A.
Horke
,
Mark S.
Hunter
,
Siegfried
Imlau
,
Alexander
Kaukher
,
Yoonhee
Kim
,
Alexander
Klyuev
,
Juraj
Knoška
,
Bostjan
Kobe
,
Manuela
Kuhn
,
Christopher
Kupitz
,
Jochen
Küpper
,
Janine Mia
Lahey-Rudolph
,
Torsten
Laurus
,
Karoline
Le Cong
,
Romain
Letrun
,
P. Lourdu
Xavier
,
Luis
Maia
,
Filipe R. N. C.
Maia
,
Valerio
Mariani
,
Marc
Messerschmidt
,
Markus
Metz
,
Davide
Mezza
,
Thomas
Michelat
,
Grant
Mills
,
Diana C. F.
Monteiro
,
Andrew
Morgan
,
Kerstin
Mühlig
,
Anna
Munke
,
Astrid
Münnich
,
Julia
Nette
,
Keith A.
Nugent
,
Theresa
Nuguid
,
Allen M.
Orville
,
Suraj
Pandey
,
Gisel
Pena
,
Pablo
Villanueva-Perez
,
Jennifer
Poehlsen
,
Gianpietro
Previtali
,
Lars
Redecke
,
Winnie Maria
Riekehr
,
Holger
Rohde
,
Adam
Round
,
Tatiana
Safenreiter
,
Iosifina
Sarrou
,
Tokushi
Sato
,
Marius
Schmidt
,
Bernd
Schmitt
,
Robert
Schönherr
,
Joachim
Schulz
,
Jonas A.
Sellberg
,
M. Marvin
Seibert
,
Carolin
Seuring
,
Megan L.
Shelby
,
Robert L.
Shoeman
,
Marcin
Sikorski
,
Alessandro
Silenzi
,
Claudiu A.
Stan
,
Xintian
Shi
,
Stephan
Stern
,
Jola
Sztuk-Dambietz
,
Janusz
Szuba
,
Aleksandra
Tolstikova
,
Martin
Trebbin
,
Ulrich
Trunk
,
Patrik
Vagovic
,
Thomas
Ve
,
Britta
Weinhausen
,
Thomas A.
White
,
Krzysztof
Wrona
,
Chen
Xu
,
Oleksandr
Yefanov
,
Nadia
Zatsepin
,
Jiaguo
Zhang
,
Markus
Perbandt
,
Adrian P.
Mancuso
,
Christian
Betzel
,
Henry
Chapman
,
Anton
Barty
Open Access
Abstract: The new European X-ray Free-Electron Laser is the first X-ray free-electron laser capable of delivering X-ray pulses with a megahertz inter-pulse spacing, more than four orders of magnitude higher than previously possible. However, to date, it has been unclear whether it would indeed be possible to measure high-quality diffraction data at megahertz pulse repetition rates. Here, we show that high-quality structures can indeed be obtained using currently available operating conditions at the European XFEL. We present two complete data sets, one from the well-known model system lysozyme and the other from a so far unknown complex of a β-lactamase from K. pneumoniae involved in antibiotic resistance. This result opens up megahertz serial femtosecond crystallography (SFX) as a tool for reliable structure determination, substrate screening and the efficient measurement of the evolution and dynamics of molecular structures using megahertz repetition rate pulses available at this new class of X-ray laser source.
|
Oct 2018
|
|
I12-JEEP: Joint Engineering, Environmental and Processing
|
Abstract: The advent of (sub)microscopic focused X-ray beams at third generation synchrotron sources has opened up possibilities for the characterisation of material structure and mechanical behaviour with unprecedented spatial resolution. Crucially, the non-destructive nature and fast rate of X-ray data collection allow in situ deformation to be studied. In this review, we concentrate on the inelastic deformation response of ductile metallic (poly)crystals. We describe a range of diffraction-based techniques we have developed including monochromatic beam reciprocal space mapping, scanning “pink” beam micro-diffraction compound topography, and white beam Laue micro-diffraction. We compare the results obtained using each of the above techniques, and assess and review the insights that they afford into micro-scale material deformation
|
May 2012
|
|
I12-JEEP: Joint Engineering, Environmental and Processing
|
Abstract: An understanding of the mechanical response of modern engineering alloys to complex loading conditions is essential for the design of load-bearing components in high-performance safety-critical aerospace applications. A detailed knowledge of how material behaviour is modified by fatigue and the ability to predict failure reliably are vital for enhanced component performance. Unlike macroscopic bulk properties (e.g. stiffness, yield stress, etc.) that depend on the average behaviour of many grains, material failure is governed by `weakest link'-type mechanisms. It is strongly dependent on the anisotropic single-crystal elastic–plastic behaviour, local morphology and microstructure, and grain-to-grain interactions. For the development and validation of models that capture these complex phenomena, the ability to probe deformation behaviour at the micro-scale is key. The diffraction of highly penetrating synchrotron X-rays is well suited to this purpose and micro-beam Laue diffraction is a particularly powerful tool that has emerged in recent years. Typically it uses photon energies of 5–25 keV, limiting penetration into the material, so that only thin samples or near-surface regions can be studied. In this paper the development of high-energy transmission Laue (HETL) micro-beam X-ray diffraction is described, extending the micro-beam Laue technique to significantly higher photon energies (50–150 keV). It allows the probing of thicker sample sections, with the potential for grain-level characterization of real engineering components. The new HETL technique is used to study the deformation behaviour of individual grains in a large-grained polycrystalline nickel sample during in situ tensile loading. Refinement of the Laue diffraction patterns yields lattice orientations and qualitative information about elastic strains. After deformation, bands of high lattice misorientation can be identified in the sample. Orientation spread within individual scattering volumes is studied using a pattern-matching approach. The results highlight the inability of a simple Schmid-factor model to capture the behaviour of individual grains and illustrate the need for complementary mechanical modelling.
|
May 2012
|
|
I12-JEEP: Joint Engineering, Environmental and Processing
|
Abstract: For high performance, safety-critical applications, such as aerospace components, in-depth understanding of the material's response to complex loading conditions is essential. Moreover, it is vital to know how the material behaviour may be modified as a consequence of fatigue loading and how its eventual failure occurs. Unlike bulk properties, such as stiffness, yield stress, etc. that depend on the average response of the grains in a polycrystal, material failure is determined by “weakest link” type mechanisms. These depend strongly on grain-level deformation behaviour and grain-to-grain interactions. Micro-beam Laue diffraction is a powerful tool to probe these phenomena. However, the classical setup is limited to the study of sample surface regions or thin sections, due to the limited penetration into the sample at photon energies of 5 – 25 keV. A much more useful tool for the material scientist and engineer would allow the probing of grain-level orientation and stress in thicker sections of engineering components. To this end, we have developed the high energy transmission Laue (HETL) technique, an extension of the micro-beam Laue technique to significantly higher photon energies (50 – 150 keV). For the imaging of lattice orientation and elastic strain in three dimensions, we propose two alternative approaches: Laue orientation tomography (LOT) and high energy differential aperture X-ray microscopy (HEDAXM). In this paper an overview of the recent progress in HETL, LOT and HEDAXM measurements will be given and some first results illustrating the potential of these techniques presented.
|
Feb 2012
|
|
B16-Test Beamline
|
Abstract: Monotonic and cyclic loading of polycrystals causes a complex evolution of the dislocation structure and internal stresses. These phenomena were studied in sheet samples of commercially pure (CP) Ni in heat-treated (large-grained) states. Various microscopy tools were used, namely, scanning electron microscopy (SEM) with electron back-scattered diffraction (EBSD) to image the surface grain structure; Focused Ion Beam (FIB) with channelling contrast to visualise the through-thickness grain arrangement; and synchrotron scanning transmission X-ray microscopy (STXM) to obtain absorption-contrast images. In order to investigate the internal defects and lattice distortion caused by them, synchrotron X-ray diffraction was used in a variety of modes. Reciprocal space mapping (RSM) was used to quantify the amount of lattice re-orientation (rotation) due to plastic deformation. Micro-beam Laue diffraction was used to obtain 2D images containing multiple reflections that undergo streaking due to plastic deformation. The combination of reciprocal space mapping and Laue micro-diffraction provided improved insight into the deformation processes within individual grains during plastic deformation. The results are interpreted and discussed in conjunction with dislocation dynamics and finite element modelling of plastic deformation by crystal slip.
|
Apr 2011
|
|
B16-Test Beamline
|
Abstract: When subjected to plastic deformation, grains within ductile face-centred cubic polycrystals fragment into “soft”, low dislocation density cells separated by “hard”, dislocation-rich walls. Using a narrow-bandwidth, sub-micrometre X-ray beam, we have mapped the deformation structure inside a single grain within a deformed Ni polycrystal. Dislocation multiplication and entanglement was found to vary depending on the physical dimensions of the grain. The method we use overcomes current limitations in classical X-ray topography allowing topographic images to be formed from small, highly deformed grains.
|
Jan 2011
|
|
I12-JEEP: Joint Engineering, Environmental and Processing
|
Abstract: One of the multiple capabilities of the new Joint Engineering, Environmental and Processing (JEEP) beamline I12 at Diamond Light Source is the set-up for polychromatic high-energy X-ray diffraction for the study of polycrystalline deformation and residual stresses. The results and interpretation of the first experiments carried out on JEEP are reported. Energy dispersive diffraction patterns from titanium alloy Ti-6Al-4V were collected using the new 23-cell horseshoe detector and interpreted using Pawley refinement to determine the residual elastic strains at the macro- and meso-scale. It provides a clear demonstration of the tensile-compressive hardening asymmetry of the hexagonal close-packed grains oriented with the basal plane perpendicular to the loading direction.
|
Nov 2010
|
|
