cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15151/esrf-es-2148349126
title: Salt hydrates at high pressure and low temperature: Implications for icy moon explorations

description: The icy moons of Jupiter and Saturn, such as Europa, Ganymede, and Enceladus, are thought to contain a saltwater ocean beneath their icy crust. This raises the intriguing question of whether these moons can sustain habitats for life. The cycle of the salts in solution and in solid form as hydrates are key for shaping the internal structures, compositions and evolutions of these icy worlds, and can play a crucial role in promoting habitable conditions. Yet little is known about the structures that water and salt adopt at the high pressure and low temperature conditions relevant for icy moon conditions. Here we propose to conduct high-pressure and low temperature in-situ single crystal diffraction experiments to characterise new forms of KCl, CaCl2, and K2CO3 salt hydrates and thus build their phase diagrams for the conditions of the icy moons. This work will form a basis for identifying salt hydrates in the space missions, such as NASA Europa Clipper and the ESA JUICE.
DOI: 10.57760/sciencedb.j00213.00165
title: Charge transfer cross sections of N3+ ions with He atom in the low energy region
title: 低能区N3+离子与He原子碰撞电荷转移截面研究

description: The collision processes between N3+ ions and ground state He atom is of great significance in astrophysics, interstellar space and laboratory plasma environment. The ab initio multireference single- and double-excitation configuration interaction (MRD-CI) method was employed to obtain the adiabatic potentials and coupling matrix elements. Based on the calculated structural parameters, the charge transfer processes for the collisions of N3+ with He atom are studied by using the quantum-mechanical molecular-orbital close-coupling (QMOCC) method. The total single charge, double charge transfer cross sections, and state selection cross sections in the energy region from 3.16 × 10-3 eV to 24 keV (i.e. 2.25 × 10-4 eV/u-1.73 keV/u) were obtained. The dataset includes the adiabatic potential energy curve , total single and double charge transfer cross sections and state selection cross sections of the collision between N3+ ions and the ground state He atom. 
description: The collision processes between N3+ ions and ground state He atom is of great significance in astrophysics, interstellar space and laboratory plasma environment. The ab initio multireference single- and double-excitation configuration interaction (MRD-CI) method was employed to obtain the adiabatic potentials and coupling matrix elements. Based on the calculated structural parameters, the charge transfer processes for the collisions of N3+ with He atom are studied by using the quantum-mechanical molecular-orbital close-coupling (QMOCC) method. The total single charge, double charge transfer cross sections, and state selection cross sections in the energy region from 3.16 × 10-3 eV to 24 keV (i.e. 2.25 × 10-4 eV/u-1.73 keV/u) were obtained. The dataset includes the adiabatic potential energy curve , total single and double charge transfer cross sections and state selection cross sections of the collision between N3+ ions and the ground state He atom.
DOI: 10.15151/esrf-es-2148349976
title: 3D characterization of deformation mechanisms of the Achilles tendon enthesis using Texture tomography and phase contrast µCT

description: The enthesis is an insertion site of tendon into bone with a highly complex organization. Gradients in collagen and mineral content, organization and structure across the enthesis at multiple hierarchical levels provide it with exceptional mechanical properties. However, the local deformation mechanisms, especially at the nano- and microscale, are still poorly understood. This is partly due to the difficulties of studying the smaller length scales of this region in 3D. To this end, we propose to use Texture tomography (TexTOM), together µm phase contrast CT to study the mouse Achilles tendon enthesis during in situ mechanical testing to understand both the nano- and microscale deformation and load transfer mechanisms of the enthesis and their relation to the overall response of this interface.
DOI: 10.15151/esrf-es-2148355652
title: Structure and Behaviour of Yb to 350 GPa

description: Ytterbium (Yb) metal is unusual among the lanthanide due to its divalence at ambient conditions, rather than the typical trivalence. This has multiple consequences for its behavior at high pressure, with the valence being strongly pressure-dependent and with Yb’s phase transitions sequence differing markedly from that of other lanthanides. We will study Yb up to 350 GPa to investigate the transition to the trivalent state above 200 GPa, and the onset of “normal” trivalent lanthanide behaviour. This will enhance our understanding of the pressure-dependence of lanthanide valence, underpinning future studies of compounds under pressure, in particular the synthesis of YbHx polyhydrides, for which an accurate understanding of the structure of Yb is indispensable.
DOI: 10.15151/esrf-es-2146816733
title: XAS analysis of electrolytes for copper-based redox flow batteries: unraveling the Cu(I) speciation and the role of supporting electrolytes

description: Redox flow batteries (RFB) have gained significance due to their capacity to store MWh of energy independently from the power. In this scenario, Cu-based RFB (CuRFB) takes advantage of the copper European supply chain. A high Cl- concentration stabilizes copper-chloride complexes, that is fundamental due to Cu(I) inherent instability in an aqueous media. On the spectroscopic side, this study aims to clarify univocally the coordination structure in acidic condition at different potentials of the Cu(I), never reported to our knowledge; on the battery science side, it aims to clarify the role of the copper speciation on the kinetics of the electrochemical reactions and the effect of a supporting electrolyte. The speciation and kinetic parameters are expected to depend to the State of Charge (SoC) of the CuRFB. These results can be achieved studying the copper coordination number and distances by ex situ and operando investigation of the Cu K-edge with XANES and EXAFS.
DOI: 10.15151/esrf-es-2146819509
title: Cross-Sectional Stress Evolution in Nanostrucured CAT blends of Solid-State Li-ion Batteries: Operando WAXS Studies

description: Most Li-ion battery cathodes undergo volume changes, impacting electrochemical performance and mechanical stability. Solid-state Li-ion batteries (SSLIB) worsen this with repetitive volume changes inducing mechanical fatigue, causing failures like delamination at cathode/solid electrolyte (SE) interfaces. True solid-state batteries need CAT materials with small strain or strain accommodation via composite cathode microstructure design. In the EU M.ERA.NET project, we focus on designing "zero-strain" CATs using material blends with opposite expansion coefficients in various nanoscale structures to minimize volume changes. Our experiment aims to quantify cross-sectional stress distribution during lithiation and delithiation at different c-rates using X-ray nanodiffraction, revealing how CAT blend type and nanostructure correlate with electro-chemo-mechanical behavior. This investigation into interfacial stress during cycling holds potential for advancing "zero-strain" cathode research.
DOI: 10.15151/esrf-es-2146820418
title: 3D printed microfluidics for studies of active biomolecular systems by XPCS

description: We propose XPCS experiments using 3D printed microfluidic devices to study dynamics in biomolecular and soft matter systems. The microfluidic system will allow us to study the out-of-equilibrium dynamics of complex fluids under conditions of flow, hydrodynamic mixing, self-assembly, and condensate formation in complex biomolecular systems. The microfluidic system has been developed at the PSCM and we have recently tested it during beamtime SC-5574 at ID10 EH2. It will allow us to extract the flow-independent correlation function. As a first out-of-equilibrium process, we will study the rupturing of small unilamellar lipid vesicles, as initiated by a gradient in osmotic pressure (by mixing flow of two channels). The XPCS signal will be enhanced by adding highly scattering SiO2 colloids, which act as reporters for the ‘active’ medium with vesicles and vesicle fragments ‘energized’ by rupturing and fusion.
DOI: 10.15151/esrf-es-2146821051
title: Study of human olfactory bulb cell structure in psychiatric disorders

description: Our project investigates human olfactory bulb (OB) morphological changes at the cellular level, focusing on glomerular structures and mitral and tufted cells in normal state and schizophrenia (Sch). Using holographic nano-tomography, we aim to correlate OB morphological degeneration with psychiatric disorders. Previous studies using X-ray phase contrast micro-tomography provided detailed 3D images but lacked sufficient resolution for full cellular analysis. This research seeks to enhance understanding of olfactory dysfunction mechanisms in Sch.
DOI: 10.15151/esrf-es-2146821609
title: An in situ nano tomography study of pore topology evolution during oxide metallization

description: As a continuation of project MA-6182, we propose in situ three-dimensional investigation of pore topology and phase constitution evolution during oxide metallization. With the aim of achieving bulk metallic alloys with customizable sub-micron porosity and phase constitution, we have recently developed a redox reaction-driven oxide metallization approach that combines pore creation and microstructural design into one single solid-state process step. We propose that this new synthesis paradigm is sustainable in its nature, producing only H2O as a byproduct, while also addressing three outstanding challenges in classical porous bulk alloy synthesis, including (i) the pronounced structural coarsening tendency; (ii) the sluggish pore formation kinetics; and (iii) the insufficient microstructural tunability. The synthesized bulk porous alloys are also expected to unlock appealing opportunities in extending the mechanical/functional property limits of their fully densified counterparts.
DOI: 10.15151/esrf-es-2146821933
title: Robust metal-organic framework materials for low-carbon purification of lower olefins

description: Global production of olefins currently exceeds that of any other chemicals. This process involves the cracking of long-chain hydrocarbons into short-chain (C1-C3) molecules, with ethylene and propene being especially valuable to the polymer industry. The coexistence of olefin and paraffin in the crude product requires their separation, which is highly challenging due to their similar physical properties. Leading technology replies on cryogenic distallation, which is extremely energy intensive. We have recently developed two ultramicroporous robust metal-organic frameworks (MOFs), namely Cu-DMP and Al-BTCA, which show great promise for selective alkane adsorption in such mixtures, resulting in their separation. We request 12 shifts on ID22 to investigate the binding domains of C2 and C3 hydrocarbons within these MOFs. The ultra-high resolution, gas-cell and rapid data collection of ID22 make it ideal for these challenging experiments.
DOI: 10.15151/esrf-es-2145903185
title: Quantifying microbially-mediated basaltic glass dissolution in situ by X-ray absorption spectroscopy (XAS)

description: While microbial activity might have potentially dramatic impact towards silicate reactivity and CO2 sequestration in basalts, the magnitude of this impact remains unknown. Using HP/HT autoclave available on the FAME beamline, we have recently demonstrated in hour-scale in situ measurements, an increase in Fe release from basaltic glass grains induced by Pyrobaculum species, an Fe-reducing archaeal strain that we have recently identified in basaltic geothermal aquifers in Iceland. This proposal is a follow-up study aiming to determine how Fe availability for microbial reduction is regulated by cellular metabolism (Fe chelation), and how this in turn influences the dissolution kinetics of basaltic glass. By monitoring the release and speciation of Fe in situ we expect to get unprecedented mechanistic understanding of microbial contribution to alteration of Fe-rich silicates, and pave the way for quantifying the impact of deep biota on silicate reactivity in basaltic settings.
DOI: 10.15151/esrf-es-2145901519
title: Stress driven phase transition pathways in fluorite-type polycrystalline bulk materials Zooming in the reciprocal space in situ at high temp

description: The aim of this proposal is to demonstrate experimentally whether or not the tetragonal to monoclinic phase transition in pure zirconia dense bulk polycrystals
involves the formation of an intermediate orthorhombic phase belonging to the Pcca space group. This has been predicted by theoretical studies but has never been
seen experimentally. The presence of this o phase will be demonstrated by in situ high temperature x-ray diffraction experiments including 3D-RSM on D2AM and
Laue microdiffraction on the IF beamline.
DOI: 10.15151/esrf-es-2145906673
title: Operando investigation of ZrO2 promoted CoFe catalyst for higher alcohol synthesis from CO2

description: This project aims to combine X-ray absorption spectroscopy (XAS) and X-ray powder diffraction (XRD) measurements to probe the electronic and structural evolution of active metal and promoter phases in CoFe@ZrO2 catalytic systems used for higher alcohol synthesis (HAS) from CO2. The unique capabilities of SNBL-BM31 allow all catalyst components to be simultaneously monitored under various gaseous environments, complementing our prior ex situ investigations to elucidate and understand the dynamic transformations involved in effective higher alcohol synthesis catalytic systems under reaction conditions.
DOI: 10.15151/esrf-es-2144685655
title: Local structure of Sb-doped ferroelectric alpha-GeTe for frugal electronics

description: The objective of this proposal is to study the local structure of highly oriented Sb-doped ferroelectric alpha-GeTe thin films obtained by industrial magnetron co-sputtering. Germanium telluride combines p-type semiconductor behavior, ferroelectric properties and giant Rashba spin-splitting, making it one of the materials of choice for innovative spintronic devices such as FESO or SOT-MRAM devices. Improving the electronic transport properties of alpha-GeTe for the intended application is mandatory. This could be achieved by introduction of n-dopant in the GeTe crystalline lattice. Although n-doping compensation by means of Sb or Bi doping in polycrystalline GeTe ingots has been demonstrated, fundamental understanding of the doping mechanisms in self-oriented GeTe thin films is still lacking. Therefore, we propose here to study the local environment in highly oriented ferroelectric Sb-doped alpha-GeTe films by means of EXAFS performed at Ge and Sb K-edges.
DOI: 10.15151/esrf-es-2144686849
title: Electronic Structure of Lanthanides under High-Pressure

description: The aim of this project is to study how permutations of the chemical bonds in non-radioactive Lanthanide (Ln) systems, created by high pressures in diamond-anvil cells manifest in physical properties including photoluminescence, magnetic susceptibility, and vibrational spectroscopy, as well as changes in atomic structure such as bond distance contractions, molecular distortions, and phase transitions.
DOI: 10.15151/esrf-es-2144687303
title: In situ XRF/GISAXS study of the nucleation rate and morphology during photo-assisted ALD of Pt

description: Photo-assisted atomic layer deposition (Photo-ALD) is an emerging field within ALD, in which UV light provides energy to the reactions for the deposition of thin films. Recently, we studied the Photo-ALD process using MeCpPtMe3 and O2 and demonstrated that UV illumination influences the Pt nucleation and allows for lower deposition temperatures compared to thermal ALD. Now, we would expand our knowledge by investigating the Photo-ALD process based on Pt(acac)2 and O3. This proposal aims to provide insights in the nucleation rate and in the morphological evolution of the Pt deposits, from initial nuclei over isolated islands to coalesced structures, via in situ X-ray fluorescence (XRF) and grazing incidence small angle X-ray scattering (GISAXS) measurements. The results will shed light on how photon-precursor/substrate interactions impact the initial nucleation density and island growth in Pt ALD.
DOI: 10.15151/esrf-es-2144689941
title: In-operando X-ray microscopy to visualize power electronic breakdown in time and space

description: High-Power electronics are a key in securing a renewable energy supply and advancing the digitization of our society. The liftetime and performance of state-of-the-art technologies are limited by degradation of the semiconductor device structure and the metallic interconnects. This long term proposal aims to characterize the breakdown mechanisms by a series of static and dynamic X-ray microscopy experiments at beamlines ID01 and ID03, supported by the Horizon Europe project ADDMOREPOWER. In operando X-ray microscopy techniques, such as Dark Field and Full-Field X-ray Microscopy, are applied during electrical stress and thermomechanical fatigue testing, to resolve structural changes in time and space. The results will advance the fundamental understanding of degradation mechanisms and provide important feedback for extending the lifetime and performance of high-power devices. The methodology and software will be developed for a future usage of the ESRF community.
DOI: 10.15151/esrf-es-2144690309
title: Imaging Diffusion Barriers in Iron Oxides exposed to H2

description: Here we propose to use Bragg coherent diffraction imaging (BCDI) to investigate diffusion barriers forming during the hydrogen gas reduction of small crystals of hematite and magnetite undergoing the “Steam-Iron” reaction. We will examine well characterised 300 nm grown crystals of hematite (Fe2O3) and micron-sized FIB-cut samples of magnetite (Fe3O4) in a heater cell under flows of dilute H2 gas or H2O in reverse. We will use the strain sensitivity of BCDI to obtain 3D images of strain in situ during the reaction. Both directions of the reaction show kinetic blockages in the reaction rate, attributed to the formation of defects of unknown nature. We aim to understand the role of crystal defects in the reaction rate and cycling stability of the reaction, the interconversion of iron oxides and iron metal by the interaction of hydrogen and gaseous water. This addresses two overlapping planet-care goals, hydrogen storage and carbon-free steelmaking to reduce global CO2 emissions.
DOI: 10.15151/esrf-es-2144691049
title: Assessing neighbourhood effects on martensitic transformations in complex-phase steels

description: Transformation-Induced Plasticity and complex-phase steels exploit deformation-induced austenite-to-martensite transformations to achieve both exceptional strength and ductility. Prior grain-averaged measurements during beamtime MA4750 have demonstrated the sensitivity of austenite stability, a key predictor of mechanical properties, to austenite grain orientation, size and neighbourhood configuration. However, deviations from these Type-II relationships were observed, - for example, the orientation of martensite grains was correctly predicted from the parent austenite grain orientation and the Type-I stress state of the material, but these predictions failed 25% of the time, which was attributed to the presence of Type-III sub-grain strain fields that modify the local martensite orientation selection criteria. Scanning 3D X-Ray Diffraction and DCT will therefore be used in-situ to measure these features over a range of complex-phase steel alloy compositions and deformation levels.
DOI: 10.15151/esrf-es-2144691650
title: Evolution of the local structure around oxygen in supercritical water: behaviour of hydrogen bonds

description: The project aims to provide new data on the local structure of water and the evolution of hydrogen bonds in supercritical conditions around the critical isochore. A new autoclave dedicated to XRS measurements, which can move independently in pressure (+/- 0.3 bar) and temperature (+/- 0.1°C), has been tested and validated on ID20. The aim is to follow changes in the local order around oxygen and determine the evolution of hydrogen bonding in the supercritical zone. In particular, the aim is to confirm whether or not hydrogen bonds persist in the supercritical range or hydrogen bonds are broken linearly as a function of increasing temperature or decreasing pressure.
DOI: 10.15151/esrf-es-2144696879
title: Inelastic X-ray spectroscopic investigation of the 2D CDW compound 1T-TaS2

description: 1T-TaS2, a strongly correlated material exhibiting a series of charge-density-wave (CDW) transitions at different temperatures (see Figure 1(a)), has intrigued researchers for more than 40 years [1-3]. More recently, spin liquid and heavy fermion behavior have been reported at the monolayer limit [4], triggered by the multiple-q CDWs, but the experimental momentum-resolved phonon structure, its lattice dynamics, and the putative soft mode are still missing. This calls for a detailed study to understand the phononic contribution to CDW formation, in particular the phonon softening of specific acoustic phonon branches. We intend to comprehensively measure the temperature and momentum dependence of the low-energy acoustic and optical phonons utilizing high-resolution inelastic x-ray scattering (IXS).
DOI: 10.15151/esrf-es-2144697244
title: Unravelling electronic promotion effects of Fe on Metal Hydride-Carbon Nanocomposites catalysts for ammonia synthesis

description: This experiment will employ the high-energy-resolution fluorescence-detected X-ray absorption near-edge structure (HERFD-XANES) and resonant inelastic X-ray scattering (RIXS) to investigate novel alkali hydride carbide nanocomposites (AHXCY). These are a promising new class of catalysts for ammonia (NH3) synthesis at moderate temperatures and pressures. We have recently discovered that the addition of minor amounts of Fe nanoparticles (NPs) to these catalysts leads to a remarkable increase in the activity toward ammonia synthesis. Also, the catalysts' performance and stability depend strongly on the Fe content. The origin of these remarkable effects is not yet known. Leveraging the powerful capabilities of HERFD-XANES and RIXS, we will unravel the origin of the high catalytic activity by probing the electronic, chemical and structural properties of Fe in the nanocomposites at different catalytic stages. The insight gained will aid the design of better NH3 synthesis catalysts.
DOI: 10.15151/esrf-es-2144699839
title: Experiment title: Multi-channel Kondo effect in graphene

description: We propose to perform X-ray magnetic circular dichroism (XMCD) measurements on Mn-doped graphene and V-doped graphene, as model cases of multi-channel Kondo effect, which in turn is one of the most challenging problems in condensed matter physics today. Combined with state-of-the-art numerical renormalization-group (NRG) calculations, implementing a three-band NRG model, this XMCD experiment will allow us to reach the deepest understanding of Kondo physics in graphene to date.