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782 items found (1 item not approved), displaying 1 to 10.[First/Prev] 1, 2, 3, 4, 5, 6, 7, 8 [Next/Last]

Instruments / Technical Area	Publication Details	Published
I07-Surface & interface diffraction	Understanding passive film degradation and its effect on hydrogen embrittlement of super duplex stainless steel - Synchrotron X-ray and electrochemical measurements combined with CalPhaD and ab-initio computational studies Cem Ornek , Fan Zhang , Alfred Larsson , Mubashir Mansoor , Gary S. Harlow , Robin Kroll , Francesco Carla , Hadeel Hussain , Dirk L. Engelberg , Bora Derin , Jinshan Pan Applied Surface Science 628 DOI: 10.1016/j.apsusc.2023.157364 Diamond Proposal Number(s): [23388] Open Access Show Abstract ▼ Abstract: The passive film stability on stainless steel can be affected by hydrogen absorption and lead to microstructure embrittlement. This work shows that the absorption of hydrogen results in surface degradation due to oxide reduction and ionic defect generation within the passive film, which decomposes and eventually vanishes. The passive film provides a barrier to entering hydrogen, but when hydrogen is formed, atomic hydrogen infuses into the lattices of the austenite and ferrite phases, causing strain evolution, as shown by synchrotron x-ray diffraction data. The vacancy concentration and hence the strains increase with increasing electrochemical cathodic polarization. Under cathodic polarization, the surface oxides are thermodynamically unstable, but the complete reduction is kinetically restrained. As a result, surface oxides remain present under excessive cathodic polarization, contesting the classical assumption that oxides are easily removed. Density-functional theory calculations have shown that the degradation of the passive film is a reduction sequence of iron and chromium oxide, which causes thinning and change of the semiconductor properties of the passive film from n-type to p-type. As a result, the surface loses its passivity after long cathodic polarization and becomes only a weak barrier to hydrogen absorption and hence hydrogen embrittlement.	Aug 2023
I07-Surface & interface diffraction	The causation of hydrogen embrittlement of duplex stainless steel: Phase instability of the austenite phase and ductile-to-brittle transition of the ferrite phase – Synergy between experiments and modelling Cem Ornek , Mubashir Mansoor , Alfred Larsson , Fan Zhang , Gary S. Harlow , Robin Kroll , Francesco Carla , Hadeel Hussain , Bora Derin , Ulf Kivisäkk , Dirk L. Engelberg , Edvin Lundgren , Jinshan Pan Corrosion Science 217 DOI: 10.1016/j.corsci.2023.111140 Diamond Proposal Number(s): [23388] Open Access Show Abstract ▼ Abstract: Various mechanisms have been proposed for hydrogen embrittlement of duplex stainless steel, but the causation of hydrogen-induced material degradation has remained unclear. This work shows that phase instability (decomposition) of the austenite phase and ductile-to-brittle transition of the ferrite phase precedes hydrogen embrittlement. In-situ diffraction measurements revealed that Ni-rich sites of the austenite phase decompose into metastable hydrides. Hydride formation is possible by increasing the hydrogen chemical potential during electrochemical charging and low defect formation energy of hydrogen interstitials. Our findings demonstrate that hydrogen embrittlement can only be understood if measured in situ and in real-time during the embrittlement process.	Jun 2023
B18-Core EXAFS E01-JEM ARM 200CF	Isolated PdO sites on SiO2-supported NiO nanoparticles as active sites for allylic alcohol selective oxidation Aleksandra Ziarko , Thomas J. A. Slater , Mark A. Isaacs , Lee J. Durndell , Christopher M. A. Parlett Catalysis Science & Technology 40 DOI: 10.1039/D3CY00198A Diamond Proposal Number(s): [21795, 15151] Open Access Show Abstract ▼ Abstract: Catalytic allylic alcohol oxidation to aldehydes is an industrial process that necessitates chemoselectivity. Surface PdO (on Pd) enables this transformation but does not represent optimal metal utilisation. Here we report a facile synthesis route to produce isolated surface PdO catalytic sites on an earth-abundant metal (NiO) for cinnamyl alcohol oxidation.	May 2023
I03-Macromolecular Crystallography	Resurrection of plant disease resistance proteins via helper NLR bioengineering Mauricio P. Contreras , Hsuan Pai , Muniyandi Selvaraj , Amirali Toghani , David M. Lawson , Yasin Tumtas , Cian Duggan , Enoch Lok Him Yuen , Clare E. M. Stevenson , Adeline Harant , Abbas Maqbool , Chih-Hang Wu , Tolga O. Bozkurt , Sophien Kamoun , Lida Derevnina Science Advances 9 DOI: 10.1126/sciadv.adg3861 Diamond Proposal Number(s): [18565] Open Access Show Abstract ▼ Abstract: Parasites counteract host immunity by suppressing helper nucleotide binding and leucine-rich repeat (NLR) proteins that function as central nodes in immune receptor networks. Understanding the mechanisms of immunosuppression can lead to strategies for bioengineering disease resistance. Here, we show that a cyst nematode virulence effector binds and inhibits oligomerization of the helper NLR protein NRC2 by physically preventing intramolecular rearrangements required for activation. An amino acid polymorphism at the binding interface between NRC2 and the inhibitor is sufficient for this helper NLR to evade immune suppression, thereby restoring the activity of multiple disease resistance genes. This points to a potential strategy for resurrecting disease resistance in crop genomes.	May 2023
	The synthesis of gmelinite microspheres and their post-synthetic modification for improved defluoridation Daniel Parsons , Andrew Ingram , Joseph A. Hriljac Separation Science And Technology 27, 1 - 12 DOI: 10.1080/01496395.2023.2212853 Show Abstract ▼ Abstract: A method for synthesizing microspheres of the zeolite gmelinite (GME) with mean diameter 8 µm, and narrow dispersion, has been developed and establishes the key role of aging the gel prior to heating to produce a narrow size distribution. Fluoride adsorption from acidic media has been evaluated for GME microspheres following post-synthetic modifications by calcium ion exchange, iron(III) surface modification, and dealumination. In each instance, the post-synthetic modification leads to appreciable equilibrium fluoride loadings, with the highest loadings observed for dealuminated GME microspheres, capable of 97.4% fluoride removal from acidified 22 ppm fluoride solutions at equilibrium. Accordingly, dealuminated GME microspheres show promise as a potential adsorbent for reducing the aqueous fluoride content in dangerously high natural sources (up to 30 ppm) to safe drinking levels (≤1.5 ppm) in one treatment.	May 2023
I20-Scanning-X-ray spectroscopy (XAS/XES)	Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response Yue Pang , Nils Nöthling , Markus Leutzsch , Liqun Kang , Eckhard Bill , Maurice Van Gastel , Edward Reijerse , Richard Goddard , Lucas Wagner , Daniel Santalucia , Serena Debeer , Frank Neese , Josep Cornella Science DOI: 10.1126/science.adg2833 Diamond Proposal Number(s): [30449] Show Abstract ▼ Abstract: Large Spin-Orbit Coupling (SOC) is an intrinsic property of the heavy-elements that directly affects the electronic structures of the compounds. Herein we report the synthesis and characterization of a mono-coordinate bismuthinidene featuring a rigid and bulky ligand. All magnetic measurements (SQUID, NMR) point to a diamagnetic compound. However, multiconfigurational quantum chemical calculations predict the ground state of the compound to be dominated (76%) by a spin-triplet. The apparent diamagnetism is explained by an extremely large SOC induced positive zero-field-splitting of more than 4500 cm−1 that leaves the MS = 0 magnetic sublevel thermally isolated in the electronic ground state.	May 2023
	Heteroepitaxial growth of Anatase(001) films on SrTiO3(001) by PLD and MBE Adrian Crespo , J. Gallenberger , M. De Santis , V. Langlais , F. C. Supervisión , J. M. Caicedo , J. Rius , X. Torrelles Applied Surface Science 353 DOI: 10.1016/j.apsusc.2023.157586 Show Abstract ▼ Abstract: The epitaxial growth of anatase (001) films deposited by pulsed laser deposition (PLD) and molecular beam epitaxy (MBE) on SrTiO3 (001) (STO) single crystals has been studied using X-ray diffraction and surface sensitivity UHV techniques. The evolution of the strain represented by the microstrain and the change of the in-plane and out-of-plane lattice parameters with film growth temperature, the effect of the annealing temperature and the influence of the oxygen content of the film have been investigated. The out-of-plane lattice strain shows a compressive (-0.2%) or expansive (+0.3%) behavior, in the range 600 - 900°C, for temperatures below or above 700°C, respectively. The in-plane lattice parameters, as well as the cell volume of the film, remain under compression over the entire temperature range explored. PLD films grow into square islands that align with the surface lattice directions of the STO substrate. The maximum size of these islands is reached at growth temperatures close to 875-925°C. Film annealing at temperatures of 800°C or higher melts the islands into flat terraces. Larger terraces are reached at high annealing temperatures of 925°C for extended periods of 12 hours. This procedure allows flat surface terrace sizes of up to 650 nm to be achieved. The crystalline quality achieved in anatase films prepared by PLD or MBE growth methods is similar. The two-step anatase growth process used during the synthesis of the films with both methods: film growth and post-annealing treatment in oxygen or air at ambient pressure, using temperature and time as key parameters, allows to control the surface terrace size and stoichiometry of the films, as well as the anatase/rutile intermixing rates at sufficiently high temperatures. This growth process could allow the substitution of their equivalent single crystals. The range of applicability of these films would include their use as structural and electronic model systems, or in harsh experimental conditions due to their low production cost.	May 2023
I09-Surface and Interface Structural Analysis	Rapid laser-induced low temperature crystallization of thermochromic VO2 sol-gel thin films Maria Basso , Elena Colusso , Chiara Carraro , Curran Kalha , Aysha A. Riaz , Giada Bombardelli , Enrico Napolitani , Yu Chen , Jacek Jasieniak , Laura E. Ratcliff , Pardeep K. Thakur , Tien-Lin Lee , Anna Regoutz , Alessandro Martucci Applied Surface Science 2 DOI: 10.1016/j.apsusc.2023.157507 Diamond Proposal Number(s): [29451] Show Abstract ▼ Abstract: The thermochromic properties of vanadium dioxide (VO2) offer great advantages for energy-saving smart windows, memory devices, and transistors. However, the crystallization of solution-based thin films at temperatures lower than 400°C remains a challenge. Photonic annealing has recently been exploited to crystallize metal oxides, with minimal thermal damage to the substrate and reduced manufacturing time. Here, VO2 thin films, obtained via a green sol-gel process, were crystallized by pulsed excimer laser annealing. The influence of increasing laser fluence and pulse number on the film properties was systematically studied through optical, structural, morphological, and chemical characterizations. From temperature profile simulations, the temperature rise was confirmed to be confined within the film during the laser pulses, with negligible substrate heating. Threshold laser parameters to induce VO2 crystallization without surface melting were found. With respect to furnace annealing, both the crystallization temperature and the annealing time were substantially reduced, with VO2 crystallization being achieved within only 60 s of laser exposure. The laser processing was performed at room temperature in air, without the need of a controlled atmosphere. The thermochromic properties of the lasered thin films were comparable with the reference furnace-treated samples.	May 2023
I03-Macromolecular Crystallography	A systematic approach to the discovery of protein–protein interaction stabilizers Dyana N. Kenanova , Emira Visser , Johanna M. Virta , Eline Sijbesma , Federica Centorrino , Holly R. Vickery , Mengqi Zhong , R. Jeffrey Neitz , Luc Brunsveld , Christian Ottmann , Michelle R. Arkin Acs Central Science DOI: 10.1021/acscentsci.2c01449 Diamond Proposal Number(s): [19800] Open Access Show Abstract ▼ Abstract: Dysregulation of protein–protein interactions (PPIs) commonly leads to disease. PPI stabilization has only recently been systematically explored for drug discovery despite being a powerful approach to selectively target intrinsically disordered proteins and hub proteins, like 14-3-3, with multiple interaction partners. Disulfide tethering is a site-directed fragment-based drug discovery (FBDD) methodology for identifying reversibly covalent small molecules. We explored the scope of disulfide tethering for the discovery of selective PPI stabilizers (molecular glues) using the hub protein 14-3-3σ. We screened complexes of 14-3-3 with 5 biologically and structurally diverse phosphopeptides derived from the 14-3-3 client proteins ERα, FOXO1, C-RAF, USP8, and SOS1. Stabilizing fragments were found for 4/5 client complexes. Structural elucidation of these complexes revealed the ability of some peptides to conformationally adapt to make productive interactions with the tethered fragments. We validated eight fragment stabilizers, six of which showed selectivity for one phosphopeptide client, and structurally characterized two nonselective hits and four fragments that selectively stabilized C-RAF or FOXO1. The most efficacious fragment increased 14-3-3σ/C-RAF phosphopeptide affinity by 430-fold. Disulfide tethering to the wildtype C38 in 14-3-3σ provided diverse structures for future optimization of 14-3-3/client stabilizers and highlighted a systematic method to discover molecular glues.	Apr 2023
E02-JEM ARM 300CF	The mechanism of twin thickening and the elastic strain state of TWIP steel nanotwins Thomas W. J. Kwok , T. P. Mcauliffe , A. K. Ackerman , B. H. Savitzky , M. Danaie , C. Ophus , D. Dye Materials Science And Engineering: A 324 DOI: 10.1016/j.msea.2023.145005 Diamond Proposal Number(s): [18770] Open Access Show Abstract ▼ Abstract: A Twinning Induced Plasticity (TWIP) steel with a nominal composition of Fe-16.4Mn-0.9C-0.5Si-0.05Nb-0.05V was deformed to an engineering strain of 6%. The strain around the deformation twins were mapped using the 4D-STEM technique. Strain mapping showed a large average elastic strain of approximately 6% in the directions parallel and perpendicular to the twinning direction. However, the large average strain comprised of several hot spots of even larger strains of up to 12%. These hot spots could be attributed to a high density of sessile Frank dislocations on the twin boundary and correspond to shear stresses of 1–1.5 GPa. The strain and therefore stress fields are significantly larger than other materials known to twin and are speculated to be responsible for the early thickness saturation of TWIP steel nanotwins. The ability to keep twins extremely thin helps improve grain fragmentation, i.e. the dynamic Hall-Petch effect, and underpins the large elongations and strain hardening rates in TWIP steels.	Apr 2023

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