cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1510123
title: Spin structure determination of novel copper based A2CuB''O6 double perovskites

description: The A2B¿B¿¿O6 double perovskites consist of an ordered rocksalt arrangement of the B site ions and exhibit a range of different electronic and magnetic properties. Materials with A2CuB¿¿O6 are especially intriguing as they often show low dimensional and/or frustrated magnetism. The reduced dimensionality is linked to the Jahn-Teller distortion of the magnetically active Cu2+ ion, that favours stronger interactions in the ab-plane. In addition the Cu2+ ions are separated via typically diamagnetic O-B¿¿-O links, making these ideal systems to study low temperature magnetic interactions related to those found in high Tc cuprates and quantum spin liquids. Here, we aim to determine the magnetic ground state of Sr2CuMoO6, Sr2CuIrO6, Ba2CuTeO6 and Sr2CuTeO6 for the first time. Given the weak moment and small sample size 3 days on WISH are requested.
DOI: 10.5286/isis.e.rb1510303
title: A Local Magnetic Study of the Unusual Phase Behaviour of Sr2YbMoO6

description: As part of a project to develop new electronic materials based on the coupling of electronic and structural properties in new perovskites we have been investigating the properties of S=1/2 Mo5+ containing double perovskites. Sr2YbMoO6 forms a monoclinically distorted double perovskite structure at room temperature, but on cooling below 50 K shows an unusual structural phase transition, forming two monoclinic phases. On cooling further, there is magnetic ordering transition observed in the susceptibility at 24 K, yet no signatures of this are seen in the neutron diffraction. The proposed muSR experiment will allow us investigate the local magnetic behaviour through each of these transitions, giving us an insight into the nature of each of the phases.
DOI: 10.5286/isis.e.rb1510362
title: Neutron diffraction study of the tertragonal Ce-based ferromagnet CeRu2Al2B

description: Recently we did muon spin relaxation (µSR) and inelastic neutron scattering (INS) measurements on the newly discovered tertragonal Ce-based ferromagnet CeRu2M2B (M = Al and Ga) to find out the origin of the ferromagnetic ground state with a high transition temperature. µSR spectra reveal coherent oscillation below magnetic ordering in CeRu2M2B (M = Al and Ga). INS studies reveal crystal electric field excitation near 50 meV for CeRu2M2B.  For CeRu2Al2B (PrRu2Al2B) antiferromagnetism at 14.2 K (26 K) is rapidly followed by ferromagnetism at 12.8 K (11 K). Further application of small magnetic field (~0.2kOe) shows the change in the AFM structure of CeRu2Al2B (PrRu2Al2B). This result suggests that a general feature for this family of compounds is that there are several competing phases with finely tuned energy scales. We propose to study magnetic structure using WISH diffractometer.
DOI: 10.5286/isis.e.rb1510418
title: In-situ high resolution neutron diffraction and Electric polarization measurements in novel room temperature multiferroic materials

description: The National Physical Laboratory (NPL) and the WISH instrument team has worked together to enable simultaneous real-time high resolution (powder and single crystal) neutron diffraction and electric polarization measurements as function of temperature and magnetic fields. We propose to use the commissioned system to measure the dynamic coupling between the crystallographic and the magnetic structure of the novel room temperature multiferroic Aurivillius compound as function of ac electric field and track the magnetoelectric coupling from room temperature down to base T. This experiment will be the first to fully exploit the new WISH-NPL capability and explore in real time the multiferroic structural properties as function of several external stimuli (Electric field, Frequency, Temperature) in a technologically relevant multiferroic system.
DOI: 10.5286/isis.e.rb1510438
title: Using SANS to understand the structure and behaviour of surfactants in chocolate

description: Molten chocolate is a semi-solid suspension of (mostly) sugar, but also cocoa and milk solids in oil. In order to allow the sugar grains to flow past each other, either when the chocolate is being made, or when it has melted in your mouth, it also contains additives known as surfactants. These are mostly naturally occuring products, such as lecithin, which is comprises lipids which are found at surfaces in nature, but also some polymeric molecules such as PGPR. We will use the technique of small angle neutron scattering to learn about the way in which these surfactant molecules aggregate in oil in an effort to understand how they lubricate the sugar grains and hence make nicer, healthier and cheaper chocolate.
DOI: 10.5286/isis.e.rb1510558
title: Investigation of the magnetic structure in high-quality samples of the quasi-perfect S=1/2 kagome antiferromagnet vesignieite, BaCu3V2O10D2

description: Quantum spin liquids (QSLs) are new and exotic states of matter characterised by fractionalised excitations and macroscopically degenerate ground states. The S=1/2 kagome antiferromagnet (KAFM) provides an excellent model system for exploring QSLs and synthetic examples have displayed a wide variety of unique physics such as dynamic ground states with nearest-neighbour correlations. However, the true magnetic properties of synthetic S=1/2 KAFMs are often masked by structural imperfections. This has so far been the case for the mineral vesignieite, BaCu3V2O8(OD)2. However, we have recently synthesised new, high-quality samples and our inelastic neutron scattering data suggests they adopt an unusual non-coplanar octahedral magnetic structure not previously observed experimentally. We propose to use WISH to characterise the magnetic structure in this unique material.
DOI: 10.5286/isis.e.rb1510625
title: Muon spin relaxation study of  R2RuO5 (R = Pr, Nd, Sm, Tb)

description: R2RuO5 (R = Pr, Nd, Sm, Gd, Tb) are known to exhibit interesting physical properties. They all show magnetic ordering between 8 ¿ 24 K. They also show large Sommerfeld coefficient, however they have nonmetallic (semiconducting/insulating) ground state. Pressure study reveals that the TN of Sm2RuO5 and Tb2RuO5 are suppressed by the application of pressure, however no such decrease of TN is found for Gd2RuO5. It has been argued that the decrease in TN of Sm2RuO5 and Tb2RuO5 with pressure is brought through the increase in the crystalline electric field interaction strength. Gd2RuO5 has negligible crystalline electric field therefore no change is brought by pressure. It will be of interest to investigate the magnetic properties of these compounds using the muon spin relaxation and neutron techniques. We propose here to investigate magnetic ordering of R2RuO5 (R=Pr, Nd,Sm and Tb) using musr.
DOI: 10.5286/isis.e.rb1567511
title: Muoniated Radical Formation on TIPS-pentacene Molecule in Low-temperature Solution Matrix
DOI: 10.5286/isis.e.rb1670559
title: Observation of Li in graphite by negative muon x-ray
DOI: 10.5286/isis.e.rb1670571
title: Magnetic Ordering and Spin Dynamics driven by p-orbital in Alkali Metal Superoxide

description: Alkali superoxides are ideal model systems for the study of the p-electron magnetism. From the NMR and magnetic susceptibility measurements, CsO2 is reported to show the Tomonaga-Luttinger Liquid (TLL) behavior and transforms into the Neel state below ~10K. ZF- and LF-μSR is applied to related alkali metal superoxides systems, NaO2, RbO2 and KO2, in order to investigate the magnetism and the spin dynamics of p-electrons in the TLL state and its relation to the Neel state.
DOI: 10.5286/isis.e.rb1710197
title: Superconducting Pairing Symmetry of the Non-Magnetic Anion-Based Organic Superconductor lambda-(BETS)2GaCl4 Studied by mSR

description: lambda-(BETS)2GaCl4 is a non-magnetic anion-based organic superconductor SC attracting interest since its Fe analog becomes SC by applying 33 T. Both SCs have similar Tc ~5 K. We measured TF=30&60 G and ZF-μSR down to 0.3K on powder sample. In order to achieve more information about superconducting pairing symmetry from different angles, we measured TF dependence of the damping rate of the muon spin precession s(B), up to 70 G. This measurement is important to investigate the field dependence of the penetration depth, to discuss the Cooper pairing symmetry and to search nonlocal effects. Such kind of measurement has never been done in the past. Due to the narrower TF region and large error bars, the s(B) is still unsure. Accordingly, we have got a strong requirement to carry out the same experiments in the higher TF down to mK range in order to satisfy our questions on this SC.
DOI: 10.5286/isis.e.rb1710236
title: Hydrogen containing intermediates during catalytic CO2 reduction on sulfides

description: We investigated the influence of sulfur on a well-known methanation catalyst, nickel on alumina/silica, so as to gain more information about sulfur poisoning. By different measurement techniques (DRIFTS and IR spectroscopy) we were able to show that the higher the sulfur content in the sample, the lower the amount of adsorbates on the surface of the catalyst. Nickel sulfide was completely inactive for the CO2 reduction. Interestingly, we found active surfaces containing sulfur, such as molybdenum sulfide, which catalyzes the reverse water gas shift reaction (conversion of CO2 to CO). Therefore, we know that sulfur influences the methanation of CO2, however, still allows the transformation of CO2 to CO. We were able to gain a broader understanding about the influence of sulfur and the mechanism, however, other techniques are required in order to identify hydrogen containing intermediates.
DOI: 10.5286/isis.e.rb1710239
title: SANS study of synthesis of interpenetrating polymer networks in supercritical CO2

description: We use SANS to study synthesis of interpenetrating polymer network in supercritical CO2 in situ at sans2D. The initial system contains an inorganic polymer network, hydrophilic monomer and small amount of alcohol in supercritical CO2 and the monomers become polymerized at 70 oC and 400 kbar in 6-12 hours forming a network of hydrogel domains within the inorganic polymer network. Collecting each data point takes 1 hour and we are thus able to monitor this synthesis process in situ. We will make 4 separate syntheses by varying two most important synthesis parameters - two different composition and two different alcohols. Careful test experiments will be performed elsewhere prior to the planned experiment at sans2D.
DOI: 10.5286/isis.e.rb1710243
title: Ligand conformation at semiconductor nanoparticle surfaces for high-efficiency photovoltaics

description: The efficiency of silicon solar cells is limited to 29%. One possible way of breaking this limit uses a process called singlet fission, converting a high energy photon into two lower energy photons.  An electron-hole pair is created in an organic semiconductor; this then splits into two lower energy electron-hole pairs. If these can be transferred to an inorganic semiconductor nanocrystal, they can recombine to emit lower energy photons. The efficiency of this process depends critically on the nature of the interface between the nanoparticle and the organic material.  The nanoparticles have short organic groups - ligands attached to their surfaces.  Our experiment will determine how many of these ligands there are, how they are arranged, and how easily they can replaced by other groups.  The resulting insights will help us to design processing routes to put this idea into practise.
DOI: 10.5286/isis.e.rb1710273
title: Exploring the interactions between vesicles/viruses and supported lipid bilayers using neutron reflectometry

description: Many biological processes occur at the interface of cells, at the so called cell membrane, such as internalization of biological nanoparticles, including virions, exosomes and nanoparticle-based drug-delivery vehicles. In this project, we plan to use neutron reflectometry (NR) to measure the distances between a supported cell-membrane mimic and different models of lipid-based biological nanoparticles. In this way, we will assess how the distance between these entities is influenced by external components, e.g. charge and ligand-receptor density, to thereby gain new knowledge on how e.g. binding-induced nanoparticle deformation and membrane fusion are controlled by inter-membrane distance. This project should be the first of its kind to address such questions using NR, and will contribute improved determination of inter-membrane distances in biologically important processes.
DOI: 10.5286/isis.e.rb1710286
title: Influence of Aliphatic for Tackifiers on Glassy Domains in Hot Melt Adhesives

description: We have recently shown by neutron reflectometry, that the glassy styrenic blocks, normally assumed to be impervious to aliphatic oligomers do in fact show a significant level of interaction with a model aliphatic tackifier.  Although completely excluded from polystyrene at ambient temperatures, it is clear that a significant level of permeation is possible above the Tg and upon cooling to room temperature, the polystyrene remains swollen.  This evidence for an unexpectedly stable nonequilibrium state is significant since the temperature cycle described is exactly that used in the applicaiton of hot melt adhesives.  Here we propose to apply this test rigorously to a model polystyrene layer in contact with industrial tackifiers to elucidate a possible new mechanism behind the ageing of these materials.
DOI: 10.5517/ccdc.csd.cc1q5gv6
title: CCDC 1584188: Experimental Crystal Structure Determination

description: Related Article: Sven Nerdinger, Gerhard Laus, Sandro Neuner, Ramona Metz, Volker Kahlenberg, Thomas Gelbrich, Erwin Schreiner, Klaus Wurst, Herwig Schottenberger, Thomas Müller, Verena Adamer|2019|Heterocycles|99|1226|doi:10.3987/COM-18-S(F)97
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1q5gw7
title: CCDC 1584189: Experimental Crystal Structure Determination

description: Related Article: Sven Nerdinger, Gerhard Laus, Sandro Neuner, Ramona Metz, Volker Kahlenberg, Thomas Gelbrich, Erwin Schreiner, Klaus Wurst, Herwig Schottenberger, Thomas Müller, Verena Adamer|2019|Heterocycles|99|1226|doi:10.3987/COM-18-S(F)97
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1q5gx8
title: CCDC 1584190: Experimental Crystal Structure Determination

description: Related Article: Sven Nerdinger, Gerhard Laus, Sandro Neuner, Ramona Metz, Volker Kahlenberg, Thomas Gelbrich, Erwin Schreiner, Klaus Wurst, Herwig Schottenberger, Thomas Müller, Verena Adamer|2019|Heterocycles|99|1226|doi:10.3987/COM-18-S(F)97
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc20r22y
title: CCDC 1869209: Experimental Crystal Structure Determination

description: Related Article: Zengfang Huang, Runze Wang, Yali Chen, Xiaobo Liu, Ke Wang, Liucheng Mao, Ke Wang, Jinying Yuan, Xiaoyong Zhang, Lei Tao, Yen Wei|2019|Polym.Chem.|10|2162|doi:10.1039/C9PY00175A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5286/isis.e.rb1510012
title: High-Resolution High-Pressure Study of the Elpasolite Perovskite La2NiMnO6

description: This proposal sets out to investigate the high pressure behaviour of the double perovskitematerial with the chemical formula La2NiMnO6. The properties of this and related materialsmake them suitable for electronic components and a knowledge of the atomic structureallows us to understand the electronic properties of the materials and learn how to synthesise new materials with technological applications. We will investigate how the atom in the material re-orient themselves relative to each other at high pressure and relate this to other physical properties.
DOI: 10.5286/isis.e.rb1510064
title: A Muon Spin Relaxation Study of CoxTiS2

description: We are investigating a range of low-dimensional materials for thermoelectric (TE) energy harvesting applications. During the course of studies of the promising TE materials CoxTiS2, we have discovered that they also exhibit interesting low-dimensional magnetic behaviour. Although magnetic properties at high temperatures conform to the Curie-Weiss law, anomalies are observed at temperatures below 35 K. Whilst powder neutron diffraction data exhibit no signs of magnetic scattering, preliminary muon spectroscopy measurements for x = 0.25 reveal strong correlations at low temperature and an increase in the internal field below 35 K. We wish to explore the evolution of the magnetic properties with cobalt content in this series by conducting muon spectroscopy measurements as a function of temperature on materials, with different superstructures, in the composition range 0.2 &lt; x &lt; 0.75
DOI: 10.5286/isis.e.rb1510111
title: In situ characterisation of the process zone in high porosity graphite

description: Nuclear graphite, usually used as a moderator in the reactor core, is a typical quasi-brittle material. It is multi-phase, aggregated and porous. During service, neutron irradiation and radiolytic oxidation causes weight loss and increased porosity. Virgin and irradiated, graphite have a non-linear stress-strain response because of distributed damage and damage accumulation prior to rupture. There is no evidence that these graphites can be plastically deformed. Hence, changes in compliance, together with any deviation from an initial linear load-displacement curve are attributed to micro-cracking This proposal use a model graphite to (i) examine the change of lattice strain with externally applied load in a high porosity quasi-brittle material and (ii) extend the understanding of quasi-brittle fracture and structural instability combined with the previous neutron diffraction results.
DOI: 10.5286/isis.e.rb1510345
title: Reactivity studies of CeO2 and metal supported CeO2 materials.

description: Cerium dioxide is widely used as carrier on which noble metals are dispersed to act as catalysts for a range of reactions.  One of the most widely used applications of this material is in the automobile-exhaust system where it converts toxic gases, in particular carbon monoxide & nitrogen oxides, to benign gases.  Therefore, cerium dioxide is widely studied as it has unusual chemical behaviour under reaction conditions.  While several studies have focused on the structural chemistry, it has not been fully understood how this material reduces or whether a transient reduced state exists in the presence of noble metals.  Scattering techniques are powerful in allowing us to determine where the cerium and oxygen ions are located in the material under operating conditions.  Here we will perform neutron scattering experiments to follow the structural changes in the cerium dioxide system.
DOI: 10.5286/isis.e.rb1510349
title: Muon studies of Li+ diffusion in high capacity electrodes and high voltage solid electrolytes

description: Declining fuel reserves and increasing global energy demands mean developments in energy storage materials are vital.  Here, we propose the study of vanadate electrode materials of increasing capacities in order to understand for the first time their Li+ diffusion characteristics.  Our eventual aim is to develop Li-ion batteries with high capacity electrodes capable of operating at high voltages and to this end, we also propose the study of garnet-structured solid state electrolytes in order to probe their diffusion behaviour with muons. The results we obtain as a result of this beamtime will go a long way in realising our ultimate goal: the development of all solid-state batteries which can operate safely at high voltages.
DOI: 10.5286/isis.e.rb1510361
title: Proton Conducting Pathways in Metal-Organic Frameworks

description: Recently metal-organic frameworks (MOFs) have been developed with high intrinsic proton conductivity and with potential for use in low temperature fuel cells. Their crystallinity potentially allows their proton conducting pathways to be probed using neutron diffraction; an understanding of which should greatly aid the creation of MOFs with better conductivity. We will study two frameworks, Fe(oxalate)(D2O)2 and Zn(D2PO4)2(1,2,4-triazole)2, which work in hydrous and anhydrous conditions, respectively. These are both highly conducting but also suitable model compounds for the first study examining the proton conducting pathways of MOFs with neutron diffraction. This experiment will be done using the high Q-space resolution of the Polaris diffractometer, enabling precise determination of the hydrogen positions in these materials and how they respond to changes in temperature and humidity.
DOI: 10.5286/isis.e.rb1510487
title: Spatial distribution of phase proportions in a model metal-hydride hydrogen storage tank

description: This proposal supports development of multi-physics finite-element model of the performance of a metal-hydride hydrogen storage tank. While simple to use, a massive metal-hydride hydrogen storage tank is internally complex because of the need to remove the heat of absorption and supply the heat of desorption. The interaction of enthalpy flow, mass flow and hysteresis causes the local hydrogen content to differ greatly from the global average owing to temperature gradients. We propose to use volume-resolved neutron powder diffraction to measure the spatial distribution of phase proportions that develops in response to changes in supply or demand pressure. The data will be used to thoroughly test the ability of the FEA model to calculate the spatial distribution of hydrogen content in a metal-hydride tank based on an alloy exhibiting significant pressure hysteresis and/or plateau slope.
DOI: 10.5286/isis.e.rb1510493
title: Texture measurements in copper bolts from Napoleonic War-era warships

description: Hardened copper bolts were the ¿new technology¿ that saved the Royal Navy when iron bolts no longer held ships together safely after their wooden hulls had been sheathed in copper in the mid-18th century. It is important both for naval history and for the history of the metal industry during the Industrial Revolution to understand how copper was provided for the Navy. The competing manufacturing processes have been shown to result in different patterns of preferred orientations of the tiny copper crystals that make up a solid bolt. Bolts recovered from shipwrecks of the time are up to 1m long and neutron diffraction is the only non-destructive technique that can reveal these distinctive patterns and how they vary in different parts of the bolt. Five such bolts will be examined to show their manufacturing routes. The better methods of doing this can then be applied to modern materials too