cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1710257
title: Multi-scale modelling of HCP alloys using peak profile analysis

description: Hexagonal close packed (HCP) alloys have a wide range of industrial uses, including within thenuclear industry and for aerospace applications.The properties of HCP alloys are highlydependent on the microstructure that develops during processing, such as texture, grain size, anddefect structures. However, because current thermomechanical processing routes are not welloptimised there are considerable potential improvements in performance to be made. This workwill combine crystal plasticity modelling with novel characterisation methods to understand thedeformation of magnesium and zirconium alloys. The shape and position of the diffraction peaksalongside the modelling, will allow us to determine details of the deformed microstructure notpossible by other approaches. The work will also help us to develop more realistic peak profileanalytical approaches.
DOI: 10.5286/isis.e.rb1710472
title: Tuning cycloidal ordering by epitaxial strain in BiFeO3 thin films

description: Owing to their promising applications, especially in spintronics, multiferroics have been at theforefront of condensed matter research for a number of years. In these materials, ferroelectric and antiferromagnetic orders are strongly coupled, the so-called magneto-electric (ME) coupling allowing the reversal of the ferroelectric (FE) polarization by a magnetic field or the control of the magnetic order parameter by an electric field. For creating functional devices, thin films operating at room temperature are a must. BiFeO3 (BFO) is perhaps the most famous example and is the object of this proposal. Following our recent work tuning the complex magnetic structure in BFO by misfit strains, in particular by destabilizing the bulk-like cycloid modulation, we would like to study the modification of magnetic structure through high resolution neutron scattering on strained BFO films.
DOI: 10.5286/isis.e.rb1720059
title: The chemisorption of hydrogen over a high surface area cobalt catalyst: An INS investigation

description: In collaboration with Sasol Technology UK Ltd, the research team have previously used INS to investigate the surface chemistry of synthesis gas (CO + H2) over a series of industrial grade iron based Fischer-Tropsch synthesis (FTS) catalysts.  It is now timely and opportune to extend those studies to examine cobalt based catalysts.  Despite the wide application of Co FTS catalysts for the production of sulfur-free diesel, there is a paucity of understanding as to how hydrogen is partitioned within Co catalysts.  By means of initiating this new economically relevant study, for the first time, we propose to use INS to examine the chemisorption of dihydrogen over a Raney Co catalyst; the intention being to build on an earlier study of dihydrogen over a Raney Ni catalyst.
DOI: 10.5286/isis.e.rb1720180
title: Parameterisation of the crystal structures of tilted perovskite phases with space group Cmcm

description: The physical properties of the perovskite family remain an enduring topic in solid state research. In this proposal we aim to study the solid state structural phase transitions in  sodium tantalate using a new parameterisation that will permit, for the first time, the crystallographic basis for the evolution of the high temperature phase in space group Cmcm.
DOI: 10.5286/isis.e.rb1720197
title: Investigating the diffusion component of the phenyacetylene hydrogenation reaction in Pd/TiO2

description: Liquid phase heterogeneous catalysis makes up one the largest proportions of chemicalindustry. The catalysed phenyacetylene hydrogenation reaction is of great interest as it is usedthe production of styrene which is an important chemical in the polymer industry. The activityand selectivity of the heterogeneous reaction is in many ways influenced by the diffusionprocesses that occur within the catalyst to and from the active site. Mesoporous titaniapossess regular well defined pores through which the dynamics of the industrially relevantsorbates can be measured. It is hoped that the dynamics that can be measured in thisproposal will lead to further understanding of liquid phase heterogeneous catalysis.
DOI: 10.5286/isis.e.rb1720317
title: Non invasive characterization though neutron diffraction of ancient Indonesian Keris

description: Our long-term aim is a detailed study of the Arms & Armour in the Wallace Collection, London, which contains over two thousand items and is one of the most important collections of European arms and armour in Europe. Of course, many medieval helmets were altered during their working lifetimes.  It is not always easy to determine whether a visible alteration was contemporary or the work of a 19th century restorer.  Since Sir Richard Wallace and his father bought much of their collection from dealers, the latter is always a strong possibility.  Our investigations at ISIS have demonstrated that TOF-ND can provide much of the information that metallography can (but non-invasively) we hope to explore the alterations of some helmets. Distinguishing between medieval metal and Victorian (puddled) wrought iron would give the museum this valuable information.
DOI: 10.5286/isis.e.rb1768001
title: µSR Study to Investigate the Magnetism of Ca3Cu1-xMn1+xO6 (x = 0.07)

description: Low-dimensional systems exhibit some of the most interesting physical phenomena seen in condensed matter physics. One-dimensional (1D) spin chain is important for understanding low-dimensional magnetism and useful for advancing quantum communications. In the present proposal we would like to investigate a slightly off-stoichiometric compound of this series Ca3Cu1-xMn1+xO6 (x = 0.07). The magnetic measurements and magnetic structure confirm ferrimagnetism in this compound (To=23K) and in our dielectric study we have seen anomaly at 100K in Ca3Cu1-xMn1+xO6 (x = 0.07), whose origin is not known at present. Muon spin rotation and relaxation (µSR) is a very sensitive probe to investigate magnetic ordering with very small moments and hence provides valuable information on magnetism when neutron diffraction does not give clear information on the nature of phase transition.
DOI: 10.5286/isis.e.rb1800018
title: Water soluble ruthenium compounds for homogeneous catalysis processes: the role of water in the hydrogenation of CO2

description: The combination of NMR, DFT based ab initio molecular dynamics (AIMD) and total neutron scattering aided by EPSR simulations provide a new method for understand the factors responsible for the stabilisation of catalytic reaction intermediates. This combination of techniques are the only experimental procedure to obtain information on the role of water in catalytic reactions in water catalyzed by metal complexes. Water ruthenium complexes are promising compounds to catalyze the hydrogenation of CO2 in water and the information on how water molecules could be around the catalyst could be of great value for understanding and optimizing the catalytic process as well as to desing new ones such as the reaction of the ruthenium complex [RuCp(PTA)2(H2O)]+ (PTA = adamantanephosphine) in presence of CO2 and H2, which is proposed to be studied.
DOI: 10.5286/isis.e.rb1800049
title: Neutron Measurements on ROTAX with a double coincidence Proton Recoil Telescope

description: A Telescope Proton Recoil (TPR) neutron spectrometer has been designed and first tested at ChipIR in December 2016 to measure the E &gt; 10 MeV neutron spectrum for chip irradiation experiments and to validate Monte Carlo calculations. Although the first test showed the scientific value of the TPR technique, it suffered from excessive gamma-ray background due to  too high counting rates. Based on these results, we have revised the instrument design by use of a double coincidence silicon setup to further optimize the signal-to-background ratio. In this run, we aim at demonstrating the benefits of the new design and at providing improved measurements of the neutron spectrum at ChipIR.
DOI: 10.5286/isis.e.rb1810500
title: Probing the local magnetism of R2TSi3-type (R = rare earth ; T = Ni, Co) compounds through MuSR measurements

description: The crystal structure of R2T(Ni,Co)Si3 consists of hexagonal layers of rare-earth atoms and randomly distributed T-Si arranged alternately along hexagonal c-axis. Magnetic frustration in these types of compounds arise primarily due to competing exchange interactions and random distribution of T/Si. Such variations of the local environment among the rare earth ions are conducive of coexistence of magnetically different phases having spatial limitations in an otherwise crystallographically single phase compound. On the basis of physical characterization, it is found that the ground state magnetic interactions in these compounds are quite complex. MuSR measurements is an ideal probe to investigate the nature of local magnetism. Here we propose to investigate the local ferromagnetic and antiferromagnetic coupling in R2T(Ni,Co)Si3 compounds through MuSR measurements at different temperatures.
DOI: 10.5286/isis.e.rb1820155
title: Residual Stress Measurements in Radially Forged Rex734 material Using Neutron Diffraction

description: Radial forging is an open die forging process using sets of counter blow hammers or dies arranged radially around work piece. These hammers are applied to work piece at high stroking rate to produce symmetric and non-symmetric components. One of the main advantages of the radial forging is a free flow forming process, which enabling to produce perfect net shape geometry, shorter machining time, less material wastage and less energy required.  However, during forging the temperature of the work piece piece fluctuates about 50-100°C. Which will affect the deformation behavior of the material due to thermal gradients and develops residual stress (RS) . During post machining of forged material, distortion  of material due to RS will effect the tolerance of critical components such as surgical him stem implant. Outcome of this work will be used to validate simulation and mitigate distortion.
DOI: 10.5286/isis.e.rb1820210
title: Adsorption of Bispecific Monoclonal Antibodies with Extended Domains at the Oil/Water Interface

description: Following our previous study of interfacial adsorption of the basic version mAb COE-3,  we wish to continue this work by exploring how two modified mAbs adsorb at the same oil/water interface by neutron reflection. Inter is preferred because we have built technical capability on this instrument. COE-7 and COE-8 have enlarged Fab and Fc domains and reduced globular stability. Our specific aims are to (a) determine the actual thickness and volume fraction of them and (b) examine the effect of pH on their interfacial distribution. The results will enable us to compare their extent of distributions into the oil region with other globular proteins at the interface. We can then answer if all the globular proteins unfold and produce characteristic segment distributions into the oil region.
DOI: 10.5286/isis.e.rb1820292
title: Fluorocarbon/ Hydrocarbon Mixed surfactant monolayers for fire-fighting applications 2

description: The aim is to use Neutron Reflectivity (NR) to gain essential information on the adsorption properties of fluorocarbon (FC)/ hydrocarbon (HC) mixtures in commercial fire-fighting foam formulations. These practical mixed surfactant systems (Surfactants shown in Figure 1) have already been studied in air contrast matched water (ACMW), and initial analysis has been carried out. However, further analysis, including different solvent contrasts are required to fully characterise the mixed system data to provide essential information on which surfactants are dominating the interfacial properties of the fire-fighting foam formulation. This is the final stage in a new 3-year program, including NR, so that F-carbon surfactants can be replaced by more environmentally-responsive low-F or hydrocarbon analogues. A paper is currently in preparation for results related to this work.
DOI: 10.5286/isis.e.rb1820348
title: Spin wave excitations of chiral magnet Fe3PO7

description: In a magnetic system, besides the common homogenous magnetic configuration, there also exist interesting and useful magnetic defects, and they are linked to novel topological spin textures providing an essential promising technology in spintronics. Under certain conditions, for example, for certain values of the temperature and magnetic field, such defects can form a periodic lattice  a skyrmion crystal.Recent work has shown that Fe3PO7 with a noncentrosymmetric lattice structure comprising AFM coupled triangular Fe3+ (see Figure 1) has nanosized helical magnetic domains and may possesses abundant magnetic defects.This proposal is to study the magnetic dynamic properties of Fe3PO7. We hope that the spin-wave spectrum will provide insightful information in understanding its magneticstructure.
DOI: 10.5286/isis.e.rb1820412
title: The effect of agricultural management on the spatial distribution of organic matter in arable soil

description: Agricultural management has a well-understood effect on total soil organic matter (OM) content. However, the spatial distribution of that OM within soil is not fully understood, and this is likely to control a range of vital soil and ecosystem functions including soil fertility, flood control and climate change mitigation. We aim to assess the effect of long-term agricultural management on the spatial distribution of OM in arable soil by developing a neutron tomography method to visualise the OM in three dimensions at the micro-scale, and then applying this to soil core samples taken from the famous long-term agricultural experiments at Rothamsted Research (UK). We will link farm practices that have altered the soil OM content, such as fertiliser and manure applications, to spatial patterns, and consequently to other soil properties and crop yield on these well-characterised experiments.
DOI: 10.5286/isis.e.rb1820609
title: μSR study of the magnetic ordering in the S=1 linear chain compound CsNiCl3: Repolarisation of the Asymmetry in high Longitudinal fields.

description: The magnetic ordering process in CsNiCl3 as function of temperature has been studied with muon spin relaxation behaviour. Two different magnetic phase are observed. The magnetic structure of CsNiCl3 s partly magnetically ordered between TN1 and TN2: T = 4.5 K and TN1 = 4.25K.  In the fully ordered phase we find that there are 2 magnetic stopping sites are present with two different frequencies.  We propose to finalise this study with measuring the recovering of the Asymmetry in applied longitudinal field up to 1T. These measurements will provide further prove of the presence of the different muon stopping sites. Further information on the ordering in the intermediate site will be obtained.  With these measurement we will be able to finalise the muon paper on magnetic ordering process in CsNiCl3.
DOI: 10.5286/isis.e.rb1870028
title: Early Stage Cluster Structure of Al-Mg-Si-Cu alloys

description: We would like to study the time dependence of the dipole width, trapping rate, and detrapping rate with Al-Mg-Si-Cu alloys in the temperature range from 260 to 300 K by zero-field muon spin relaxation method.  Since the trace element Cu has the largest binding energy with vacancy among the elements and the smallest diffusivity in aluminum, we expect slow time variations of muon spin relaxaxtion rates with a larger Cu concentration sample.  The temperature dependence of time variation of the trapping rate and detrapping rate  will give Arrhenius plots which enable estimations of activation energies of clustering.  The experimental values of  the dipole width, trapping rate, detrapping rate and activation energy are quite useful to carry out the density functional calculations to figure out the early stage cluster structure of muon trapping sites in Al-Mg-Si-Cu alloys.
DOI: 10.5286/isis.e.rb1870040
title: Characterization of Li-diffusion in ordered and disordered cathode materials for Li-ion batteries using Muon spin relaxation method

description: Lithium-excess cathode materials can deliver high capacity and lead to high energy density. Lithium-excess cathode materials are categorized as ordered and disordered on the basis of order/disorder between Li and TM ions sites. Compared to the stoichiometric disordered materials, which show very poor capacity, Lithium-excess disordered materials exhibit high gravimetric capacities. Ordered Lithium-excess materials follow the conventional hopping pathways similar to that of Lithium cobalt oxide and disordered Lithium-excess materials follow percolation-type diffusion pathways. So, a comparative Lithium diffusion study between ordered and disordered Lithium-excess materials using muon spin relaxation experiments would give a deeper insight into the diffusion mechanism in Lithium-excess materials and thereby we attempt to understand their electrochemical behavior.
DOI: 10.5286/isis.e.rb1900034
title: Investigation of neutron induced Single Event Effects on GaN high power devices

description: Single Event Effects in power devices caused by neutrons on earth are an increasing problem because for more safety-related digital items. The fact that that there are few systematic studies of neutron related effects in power devices gets more and more relevant. For the new on the market GaN-HEMT high power transistors we propose to measure different device-designs, for different fluences, online with the broad neutron energy spectrum to investigate the failure rate and current path to get a better understanding of the failure behaviour for this kind of new devices.
DOI: 10.5286/isis.e.rb1910108
title: Hydration of Guanosine, G-quartets and G-quadruplex

description: Guanosine (GMP) is the ideal brick for controlled self-assembly of biocompatible materials, as it has the ability to self-associate in water to form G-quartets (G4), and four stranded structures, termed G-quadruplexes (G4n). Recently we have studied on NIMROD (RB1810131) its hydration properties at concentrations of 0.117 M and 0.132 M and found that at the lowest concentrations GMP molecules are well hydrated and apart one from each other. Conversely, at the highest concentration we have found clear evidence for G4 aggregates, with structure compatible with NMR data. We request beam time on NIMROD in order to complete the study with an experiment on highly concentrated GMP solutions in 1 M KCl+water, where G4n aggregates are predominant, in order to extract the structure and hydration of G4n units and shed light on the role of hydrophobic/hydrophilic interactions in self-assembling.
DOI: 10.5286/isis.e.rb1910158
title: Exploring local ion diffusion dynamics in hydrated LiRAPs by muSR

description: Many of the devices currently used for energy storage (e.g., batteries, solar cells) use liquid electrolytes that are known to pose a serious fire and safety risk. In recent years, a number of solid materials have been suggested as possible replacements, however, very little is currently known regarding how these materials function and, in particular, how the ions move within the material. Studies are therefore needed to understand the relationship between structure and functionality. This muon proposal aims to characterise a new class of solid electrolytes, hydrated Li-rich anti-perovskites (LiRAPs), to determine their ion mobility at different temperatures and understand how their performance can be improved.
DOI: 10.5286/isis.e.rb1910384
title: Microscopic structure of nitric oxide (NO): A comparison between experiments and theory

description: The Nobel Prize in Physiology and Medicine (1998) was awarded for the finding that nitric oxide (NO) is a ubiquitous signalling molecule in the cardiovascular system. Its biological function is related with vasodilation and thus is involved in therapies for chest pain and erectile dysfunction. Nitric oxide, along with nitrogen dioxide, plays a significant role in combustion chemistry and it is one of the most important pollutants in urban atmosphere. For example, nitric oxide destroys ozone in the upper atmosphere and, again unfortunately, creates ozone in the troposphere. The project aims to be the first joint systematic experimental and theoretical study of the microscopic structure and molecular motion of NO in the liquid and gas phase.
DOI: 10.5286/isis.e.rb1910403
title: Study of Association of Novel Zwitterionic Materials in Aqeous Solution for Energy Application

description: New polyionic zwiterionic salts have been developed that show extreme hydrophilicity, offering potential to form microsegregated structures in the presence of water.  In these studies, we aim to study the effects of increasing the separation between functional groups in these new materials on their hydration structure in solution help guide the development of new polyionic materials with strong high hydration characteristics, as polymer moderators for proton conducting polymers for fuel cell energy applications.
DOI: 10.5286/isis.e.rb1910470
title: Total Scattering Investigations of Electrolytes for Li/S Batteries  First experimental proof of polysulfide clustering

description: Lithium sulfur (Li/S) batteries have a fivefold higher theoretical gravimetric energy density (2680 Wh/kgsulfur) than state-of-the-art lithium ion batteries. In addition, the abundant raw materials and its environmental friendliness qualify this electrochemical storage system as one of the most promising candidates for the post-lithium-ion-era. The appearance of lithium polysulfides (PS) during the intermediate state between the charged and discharged state has attracted more and more scientific interest over the last years. However, the fundamental understanding of lithium PS is still limited. We have developed an atomistic model for lithium PS in Li/S cells with molecular dynamics (MD) simulations. Therefore, it is necessary to compare our MD simulations with advanced scattering experiments to understand the structure of lithium PS in solution at the atomistic level.
DOI: 10.5286/isis.e.rb1910590
title: Understanding the molecular origin of co-non-solvency. Step 2.

description: A number of polymers that are commonly soluble in water and in alcohol, display a dramatic collapse when 10 molar % of alcohol is added to the polymer/water system. Various explanations for such co-non-solvency behaviour have been proposed, however the molecular origin of these phenomena remains a subject of speculation. But to further understand the molecular origin of cononsolvency, it would be useful to further explore inhomogeneous mixing in the MeOH/water solvent itself. tetrahedrality of the water structure is in fact enhanced at xm=0.27 and 0.54 in water/ethanol mixtures, with respect to pure water.  In an effort to understand the ``minimal conditions required in order to observe co-non-solvency'' , we would like to continue our series of studies on the aggregation and solvation of an amphiphilic compound (tertiary butyl alcohol, TBA) in a water/methanol mixture.
DOI: 10.5286/isis.e.rb1520234
title: The In-Situ Investigation of Proton Exchange Fuel Cell Membranes under Controlled Temperature and Humidity Conditions Using SANS

description: The aim of this work is to use small angle neutron scattering (SANS) to probe the vapour sorption of the ionomeric component of novel proton exchange membranes as a function of humidity and temperature.  Experiments will utilise the faster data acquisition capabilities of Sans2d, along with its extended q-range, to obtain improved understanding of the in-situ evolution of ionomeric structure of membranes during de-hydration and re-hydration under operationally relevant conditions.  The reversibility, or otherwise, of the membranes following repeated humidity cycling will also be assessed. This study will focus on new chemically stabilised and highly proton conductive perfluorosulfonic acid ionomers which enable superior fuel cell performance and durability over the much studied Nafion ionomer.
DOI: 10.5286/isis.e.rb1567506
title: Control of the Dimensionality of Magnetic Interaction by using Carbon Nanotubes filled by Fe3C / g-Fe