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000639303 1001_ $$0P:(DE-H253)PIP1105494$$aSapnik, Adam F.$$b0
000639303 245__ $$aHigh-quality ultra-fast total scattering and pair distribution function data using an X-ray free-electron laser
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000639303 520__ $$aHigh-quality total scattering data, a key tool for understanding atomic-scale structure in disordered materials, require stable instrumentation and access to high momentum transfers. This is now routine at dedicated synchrotron instrumentation using high-energy X-ray beams, but it is very challenging to measure a total scattering dataset in less than a few microseconds. This limits their effectiveness for capturing structural changes that occur at the much faster timescales of atomic motion. Current X-ray free-electron lasers (XFELs) provide femtosecond-pulsed X-ray beams with maximum energies of ∼24 keV, giving the potential to measure total scattering and the attendant pair distribution functions (PDFs) on femtosecond timescales. We demonstrate that this potential has been realized using the HED scientific instrument at the European XFEL and present normalized total scattering data for 0.35 Å−1 < Q < 16.6 Å−1 and their PDFs from a broad spectrum of materials, including crystalline, nanocrystalline and amorphous solids, liquids and clusters in solution. We analyzed the data using a variety of methods, including Rietveld refinement, small-box PDF refinement, joint reciprocal–real-space refinement, cluster refinement and Debye scattering analysis. The resolution function of the setup is also characterized. We conclusively show that high-quality data can be obtained from a single ∼30 fs XFEL pulse for multiple different sample types. Our efforts not only significantly increase the existing maximum reported Q range for an S(Q) measured at an XFEL but also mean that XFELs are now a viable X-ray source for the broad community of people using reciprocal-space total scattering and PDF methods in their research.
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000639303 7001_ $$0P:(DE-H253)PIP1099541$$aChater, Philip A.$$b1
000639303 7001_ $$0P:(DE-H253)PIP1083783$$aKeeble, Dean S.$$b2
000639303 7001_ $$aEvans, John S. O.$$b3
000639303 7001_ $$0P:(DE-H253)PIP1033477$$aBertolotti, Federica$$b4
000639303 7001_ $$0P:(DE-H253)PIP1033483$$aGuagliardi, Antonietta$$b5
000639303 7001_ $$aStøckler, Lise J.$$b6
000639303 7001_ $$0P:(DE-H253)PIP1105276$$aHarbourne, Elodie A.$$b7
000639303 7001_ $$0P:(DE-H253)PIP1101301$$aBorup, Anders B.$$b8
000639303 7001_ $$0P:(DE-H253)PIP1108441$$aSilberg, Rebecca S.$$b9
000639303 7001_ $$0P:(DE-H253)PIP1080964$$aDescamps, Adrien$$b10
000639303 7001_ $$0P:(DE-H253)PIP1014506$$aPrescher, Clemens$$b11
000639303 7001_ $$0P:(DE-H253)PIP1085856$$aKlee, Benjamin D.$$b12
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000639303 7001_ $$0P:(DE-H253)PIP1108089$$aUllah, Imran$$b14
000639303 7001_ $$aMedina, Kárel G.$$b15
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000639303 7001_ $$0P:(DE-H253)PIP1108063$$aKaznelson, Viktoria$$b17
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000639303 7001_ $$0P:(DE-H253)PIP1009462$$aIversen, Bo B.$$b20
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000639303 7001_ $$0P:(DE-H253)PIP1018087$$aRobinson, Ian$$b26
000639303 7001_ $$0P:(DE-H253)PIP1008458$$aWark, Justin S.$$b27
000639303 7001_ $$00000-0001-8997-8301$$aAndrzejewski, Michał$$b28
000639303 7001_ $$0P:(DE-H253)PIP1008487$$aBoesenberg, Ulrike$$b29
000639303 7001_ $$aBrambrink, Erik$$b30
000639303 7001_ $$aCamarda, Carolina$$b31
000639303 7001_ $$aCerantola, Valerio$$b32
000639303 7001_ $$aGoede, Sebastian$$b33
000639303 7001_ $$aHöppner, Hauke$$b34
000639303 7001_ $$aHumphries, Oliver S.$$b35
000639303 7001_ $$aKonopkova, Zuzana$$b36
000639303 7001_ $$aKujala, Naresh$$b37
000639303 7001_ $$aMichelat, Thomas$$b38
000639303 7001_ $$aNakatsutsumi, Motoaki$$b39
000639303 7001_ $$aPelka, Alexander$$b40
000639303 7001_ $$aPreston, Thomas R.$$b41
000639303 7001_ $$aRandolph, Lisa$$b42
000639303 7001_ $$aRoeper, Michael$$b43
000639303 7001_ $$aSchmidt, Andreas$$b44
000639303 7001_ $$0P:(DE-H253)PIP1017102$$aStrohm, Cornelius$$b45$$udesy
000639303 7001_ $$0P:(DE-H253)PIP1087110$$aTang, Minxue$$b46$$udesy
000639303 7001_ $$aTalkovski, Peter$$b47
000639303 7001_ $$0P:(DE-H253)PIP1008691$$aZastrau, Ulf$$b48
000639303 7001_ $$0P:(DE-H253)PIP1001646$$aAppel, Karen$$b49
000639303 7001_ $$0P:(DE-HGF)0$$aKeen, David A.$$b50$$eCorresponding author
000639303 773__ $$0PERI:(DE-600)2754953-7$$a10.1107/S205225252500538X$$gVol. 12, no. 5, p. 531 - 547$$n5$$p531 - 547$$tIUCrJ$$v12$$x2052-2525$$y2025
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