cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1710012
title: Comparing peptide folding states in non-aqueous and aqueous solutions

description: How proteins fold from their linear sequence into their functional structures is still not understood and the misfolding of proteins is linked to a variety of diseases - such as Alzheimer's, Huntington's and diabetes.  In life, proteins fold in aqueous solution and as such investigation of this process must be assessed in a similar environment.  This proposal is part of a programme of work to investigate protein folding in solution using small peptides which adopt a range of conformations in solution.  This allows for an assessment of hydration in the folded and unfolded states of a peptide allowing for important details of how hydration contributes to this process to be determined.
DOI: 10.5286/isis.e.rb1710123
title: Structure and thermal expansion of a new polymorph of pentahydrite (MgSO4·5H2O)

description: In our high-pressure studies of candidate outer solar system minerals using PEARL, we have found that MgSO4.7H2O (epsomite) decomposes to a lower hydrate mixed with water ice. Due to resolution limitations and uncertainty concerning the true composition of the hydrate, we were unable to index the neutron powder data. Using a new STFC grant, we have constructed a piston-cylinder apparatus and liquid-nitrogen recovery system, synthesised the high-pressure mixture and recovered it to ambient pressure. Using X-ray powder diffraction, we have been able to determine that the hydrate is a new polymorph of MgSO4.5H2O, with orthorhombic symmetry rather than the triclinic symmetry of the known room-pressure phase.Our goal is to complete the structure of the new pentahydrate, identifying the sites of all H-atoms, and to precisely quantify the thermal expansion.
DOI: 10.5286/isis.e.rb1710276
title: Magnetic properties of ultrathin spin-orbit coupled metal/ferromagnet heterostructures for applications in superconducting spintronics

description: Recently, it has been predicted that spin-orbit coupled heavy normal metal (NM)/ferromagnet (FM) heterostructures with perpendicular magnetic anisotropy in proximity to a conventional superconductor can give rise to an exotic form of superconductivity. This opens up the possibility to investigate the connection between spin-orbit coupling and spin-triplet superconductivity and goes a step further to enable design of devices where the superconductivity can be controlled by electric fields. Furthermore, such structures have been under intense investigation recently owing to the existence of Dzyaloshinskii-Moriya (DM) interaction at the interface between the FM and heavy NM metal. This project aims to investigate the magnetic properties of such FM/NM structures with PNR to elucidate the magnetic nature of the interface which essentially controls most of its magnetic properties.
DOI: 10.5286/isis.e.rb1710491
title: Understanding of Competing Magnetic Processes in La0.7Sr0.3MnxFe1-xO3 Perovskite

description: Perovskite manganates with the general formula L1-xAxMnO3 (e.g. L=La, Pr , Nd and A=Ca and Sr) have attracted significant interest as a result of their unusual transport and magnetic properties, in particular colossal magnetoresistance (CMR) behaviour. Another way of modifying the structure and hence the properties is to further substitute on the manganese site with iron and gives rise to further novel and controllable magnetic and transport properties to yield materials with the general formula L1-xAxMn1-yFexO3. It is important to obtain low temperature neutron diffraction data to fully understand the complex magnetic nature of these materials. The aim of this experiment is to do that on a series of such materials to understand some novel unexpected magnetic properties
DOI: 10.5286/isis.e.rb1720256
title: Temperature driven self-assembly of amphiphilic block copolymers in water.

description: Amphiphilic copolymers with perfluoroalkyl blocks provide self-assembled nanostructures, in water, via the association and/or self-folding of the copolymer chains. This feature can be used for "green nanochemistry" or to design drug delivery systems. The folding of single chains of a block copolymer into nanoparticles has been assessed by dynamic light scattering (DLS) and by SANS2D Xpress experiment. Such polymers have an additional attractive feature: the polymer displays a self-assembly process not far from physiological temperature. DLS results indicate a sharp transition temperature with the formation of monodisperse particles with size distribution centered around 1 micron. In the proposed experiment the surface of the particle (roughness, block distribution) around the transition temperature will be investigated to optimize the association or the coupling with functional molecules
DOI: 10.5286/isis.e.rb1810160
title: Momentum distribution of nickel and niobium in the  Ni44Nb56 metallic glass by neutron Compton scattering: isotopic substitution in action.

description: Drawing from our proven track record of Neutron Compton scattering (NCS) work performed on  VESUVIO spectrometer at ISIS, we propose to extend our research programme of the investigation of non-crystalline solids by capitalising on the unique isotope enrichment capability of Kurchatov Institute.   Neutron Compton scattering (NCS) experiments will be performed on  VESUVIO spectrometer for the two samples with same chemical composition (Ni44Nb56) but with different Ni isotopes [58Ni (cross section =26.1 barn ) and 60Ni (cross section = 0.99 barn ) . This will permit us to discriminate partial kinetic energies of Ni and Nb atoms. Obtained results will be compared with existing inelastic neutron scattering data and computer simulation. As the result we will obtain a much deeper insight into the interatomic bonding interaction and atomic dynamics in the metallic disordered systems.
DOI: 10.5286/isis.e.rb1810336
title: Structure of Bismuth Tellurite and Bismuth Niobium Tellurite Glass, Anti-Glass and Crystalline Phases by High-Q Neutron Diffraction

description: Bismuth tellurite and bismuth niobium tellurite melts form glass and anti-glass phases on quenching. Glasses have definite short-range order without any long-range order. Anti-glasses are highly intriguing materials in which the cations (Bi, Nb and Te ions) have random disturibution in the cation sites whereas the anion(oxygen) sites have large vacancies. Due to this disorder, anti-glasses exhibit sharp peaks in the diffraction patterns but broad Raman bands due to lack of definite short-range order. Bi2O3-TeO2 form glass and anti-glass phases as a function of Bi2O3 concentration. Bi2O3-Nb2O5-TeO2 system form samples containing co-existing glass and anti-glass inclusions on slow melt cooling. It is proposed to study theTe-O, Bi-O, Nb-O and O-O speciations, bond lengths and bond angle distributions in glass, anti-glass and crystalline tellurite materials by high-Q neutron diffraction.
DOI: 10.5286/isis.e.rb1810494
title: In-situ lattice parameter and misfit analysis of a forged nickel-based superalloy during ageing treatment under different stress conditions

description: Nickel-based superalloys have excellent high-temperature properties due to the dispersion of stronger precipitates in matrix. The properties are significantly affected by the morphology and size of these precipitates. Lattice misfit between precipitates and phases plays an important role on the morphology and size of the precipitates, therefore, an appropriate lattice misfit is desired during the manufacturing of nickel-based superalloy turbine components. The aim of this experiment is to investigate the evolution of lattice parameters and lattice misfit, and the stress relaxation behavior during ageing heat treatment of forged nickel-based superalloy, to reveal the interaction between precipitation process and residual evolution during heat treatment of Ni-base alloys.
DOI: 10.5286/isis.e.rb1810544
title: In-Situ Studies of Alternative Mobile-Ions for High-Temperature Thermal Batteries

description: Whilst rechargeable batteries continue to take over the consumer electronics market, they are unsuitable to replace specific battery technologies, such as the thermal battery, which can be used as an emergency power supply in aircraft.   To date, existing thermal batteries use Li as the mobile ion.  However, our recent work has focussed on batteries which use alternative mobile ions (which offer advantages over Li) and good electrochemical performances have been obtained.  However, the evolution of the crystalline phases at the high operating temperature is unknown.  Therefore we propose to carry out a combined in-situ diffraction and battery discharge experiment using the St Andrews Conductivity rig.  This will contribute significantly to the thesis of a final year PhD student and will enable the structure-property relationships to be understood in these batteries.
DOI: 10.5286/isis.e.rb1810741
title: The structure of water in halloysite nanotubes

description: Water is important in many scientific and technological areas, yet our understanding of this remarkable liquid remains very incomplete. In may cases, it is the properties of water at a surface or interface, rather than in the bulk, that are the key to the system's overall behaviour. There are many diverse examples where this is the case, ranging from protein folding to the uptake of water by soils. In this experiment, we will use the unique powers of neutron scattering to measure the structure of water in a particular type of clay mineral, known as halloysite. Halloysite is remarkable in this context, because it occurs as nano-scale tubes, which are formed from rolled-up scrolls of the clay sheets (like a swiss-roll, where a single molecular layer of water is the jam, and the clay sheet is the sponge-cake). Our expeirments will allow us to study water structure under extreme confinement.
DOI: 10.5286/isis.e.rb1820206
title: Investigating the Structure of Porous Liquids

description: Porous liquids are a counter-intuitive new class of porous material consisting of a liquid with permanent, empty holes. They are unique in that they combine the fluidity of liquids with the porous properties of solids. This means that they can absorb large amounts of guest molecules, such as gases, into the holes, but also have the ability to flow. Therefore, they could have future potential in applications such as carbon capture. We have recently reported the first examples of porous liquids, but in order to design the next generation and find applications for these systems, we need to gain an understanding of their structure and how potential guests behave in the liquids. The in-depth study that we will perform will provide us with this information, and will help us gain a detailed understanding of their properties and aid the design of the next generation of these new materials.
DOI: 10.5286/isis.e.rb1820502
title: Diffse scattering Investigation of magnetic correlations in CsCrMgF6

description: The modified pyrochlores AM2+M3+F6 (A alkali metal ion, M transition metal ion) are a class of highly frustrated materials that have a randomness associated with the positions of the M2+ and M3+ ions in the lattice, which introduces disorder in both spin and charge degrees of freedom. Recent work has predicted the pattern associated with both spin and charge correlations in the (hhl) plane of these materials, while powder and single crystal neutron diffraction experiments have detected both short and long range magnetic order in various samples. In our sample of CsCrMgF6, we have observed the presence of correlations from our magnetisation data at 100 mK. In light of this, we purpose a diffuse neutron scattering experiment in order to map out the bulk correlations in the (hhl) plane, to determine the nature of the magnetic correlations.
DOI: 10.5286/isis.e.rb1820561
title: Material Flow Analysis in Radially Forged Automotive Transmission Shaft 16MnCr5 Using Neutron Metrology

description: Radial forging is an open-die forging process utilizing radially moving dies for producing of tubular components with different internal and external profiles. The process has good reliability to produce high integrity forgings with tight tolerance, smooth surface, improved mechanical properties at relatively high production rates and low cost.These bring extensive application potentials in aerospace, automotive, and oil and gas industries. However, establishing the radial forging procedure is still an expensive and time-consuming process based on trial and error, due to the lack understanding of complex deformation characteristics due to non-uniform temperature distribution and phase transformation during  forging . As a result of these issues, several type of defects such as surface cracks, fishtail forming, and folding are generated and component may not fit for purpose or service.
DOI: 10.5286/isis.e.rb1610116
title: ENERGY HARVESTING: STUDY OF PHASE DIAGRAMS OF BINARY AND TERNARY MIXTURES BY NEUTRON DIFFRACTION

description: The proposal regards new low freezing transfer fluids materials for Solar Plants, which are currently a field of  the highest interest. In general, mixtures commonly employed as fertilizers in agriculture  are employed; in particular  the so called solar salt, which is safe and inexpensive, but presents a relative high solidification point (240°C), which bounds the plants to be kept under thermal heating. It is of the utmost importance the design of innovative low freezing fluids, and, at this aim, it is necessary to investigate the fluids properties. Neutrons scattering is a unique technique which provides structural and thermophysical information about new potential candidates to be used. The present proposal is a continuation of the last Rapid Access http://www.isis.stfc.ac.uk/science/energy/energy-harvesting-isis-offers-unique-insights-into-molten-salt-mixtures15512.html
DOI: 10.5286/isis.e.rb1700026
title: Investigation on microstructural evolution of bulk metallic glasses with temperature and loading through in-situ neutron diffraction

description: Investigation on the detailed structure of bulk metallic glasses (BMGs) has become a hot research topic in recent years. It is essential for understanding the development of unique properties of BMGs, especially those showing unique thermal behaviour and good plasticity. In-situ study on structural evolution is generally lacking. In this study, we propose to use in-situ neutron diffraction technique to investigate the microstructural evolution with temperature and loading for two typical BMGs that show very similar compositions (Nb-bearing and Nb-free) but significantly different thermal and mechanical properties (with or without plasticity). The research will lead to development of fundamental insight into the origin for different thermal and mechanical behaviours of the two BMGs. It will also improve the understanding on deformation mechanisms of BMGs with or without plasticity.
DOI: 10.5286/isis.e.rb1710224
title: muSR study of the charge ordered phase of RbFe2As2 iron based superconductor

description: We propose to study the evolution of ZF-muSR and low-field  (100 G) TF-muSR spectra and relaxation times across the charge ordering temperature T0 = 140 K of RbFe2As2 iron based superconductor. The experiments will be performed on a high quality sample which have been already characterized by XRD, 87,85Rb and 75As NMR-NQR, SQUID magnetometry and ac susceptibility. The muSR measurements, together with NQR measurements and single crystal 75As NMR measurements, will provide a complete microscopic characterization of the charge order allowing us to better understand the nature of that phase.
DOI: 10.5286/isis.e.rb1710237
title: Neutron reflectivity investigation of hydrogen in barrier oxide-coated Duplex steel for cost-efficient hydroge storage

description: The need for structural materials that can resist hydrogen assisted degradation becomes critical for the continuation of the development of the hydrogen economy. Hydrogen concentration in steel for traditional storage tanks can increase up to several 1000 ppm during exposure to a hydrogen environment due to gfas, with embrittlement occurring as a result. Application of hydrogen permeation barrier (HPB) coatings, e.g. aluminium oxide, significantly reduces hydrogen embrittlement and therefore enable usage of low-cost Duplex steel for metal hydride storage tanks. A new neutron reflectivity (NR) approach is exploited to characterise crystallographic changes due to the presence of hydrogen in Al/Al2O3-coated Duplex steel in order to obtain new measures for the assessment of quality of hydrogen permeation barriers.
DOI: 10.5286/isis.e.rb1710292
title: Interaction of muonium centres and excess carriers in highly injected silicon

description: We have developed a method to measure carrier recombination lifetime in crystalline silicon with the photo-muSR technique. The key of the method is to measure the dependence of relaxation rate of muon asymmetry on the excess carrier density, and characterise it by a power law. The method is also applicable in higher injection levels by increasing the applied longitudinal field. We found that the power is the same (0.7) in the lower three injection conditions, but changes to 0.4 in the highest one, indicating that the high injection level (or the high field) induces a change in the interaction between muonium centres and excess carriers. This proposal investigates the change in the power in detail, and study the muonium interaction and associated dynamics.
DOI: 10.5286/isis.e.rb1710332
title: Complex Magnetism in Cobalt-Rhenium Double Perovskites

description: We have recently been studying a series of rhenium-cobalt oxide phases, based on the cation deficient perovskite phase Ba4Re2CoO12. Lithium can be inserted into the vacant sites in this phase, either by low-temperature topochemical routes, or via high temperature ceramic synthesis. We propose to collect neutron powder diffraction data from the Ba4Re2CoLiO12 phases to establish their accurate crystal structures, and establish if any Co/Li order is present. In addition we will also collect low-temperature datasets to investigate the magnetic order in these doped phases.The topochemical synthesis route deintercalates oxygen during the lithium insertion process, and results in a ferromagnetic material. We propose to collect neutron powder diffraction data from this Ba4Re2CoLiO12-x phase to establish the location of the oxygen vacancies and the nature of the magnetic state adopted.
DOI: 10.5286/isis.e.rb1710397
title: Controlling the morphology of bulk heterojunction (BHJ) films using mixtures of additives: a Neutron Reflectivity study

description: We have recently demonstrated that in organic photovoltaic devices (OPVs) the additive 1,8-diiodooctane (DIO) largely remains in the film after spin-coating acting as a plasticizer to increase molecular mobility and allowing morphological improvement of the film with a consequent increase in power conversion efficiency (PCE) of the OPV device. This new finding opens new perspectives into the morphology control of BHJs, namely through the use of mixtures of additives possessing different affinities towards the polymer and the fullerene which will allow us to tune the affinity of the additive mixture to the polymer and fullerene and therefore to tune and optimize the corresponding morphology and PCE - a strategy we propose to explore on this proposal using neutron reflectivity to study the thermally induced removal of high boiling point solvent additives and vertical composition profiles.
DOI: 10.5286/isis.e.rb1800027
title: Rapid access for Na battery electrodes

description: The overall aims of our project is to advance the performance of NIBs in terms of energy and power density by creating a closed-loop approach for materials design, characterisation, modelling and performance. It will involve materials synthesis based on sustainable and upscalable manufacturing technologies and low cost precursors, advanced characterisation of their local structure, electrochemical tests coupled with multiple in operando characterisation tools and theoretical modelling, to fully understand the mechanism and dynamics of Na+ intercalation-deintercalation and establish structure-performance relations. Once the most promising anode materials have been identified, we will assemble and test full cells with well-performing cathodes from parallel research. Using such a circular approach, optimization across the materials synthesis-characterisation-performance will be possible.
DOI: 10.5286/isis.e.rb1800028
title: Heusler Alloy Thin Films for Spin Seebeck Devices

description: The spin Seebeck effect is a relatively new phenomenon that could be harnessed for waste heat recovery. Its advantages lie with a new device architecture (compared to conventional thermoelectric generators) that would not only reduce the cost of fabrication, but also enable separation of the key drivers of device efficiency: electric and thermal conductivity of certain active components. We are exploring Co2MnSi as a potential material for spin Seebeck based devices, where, in previous PNR we observed indications of inter-diffusion leading to a magnetic dead layer at the CMS/Pt that could have a dramatic effect on the functionality of any potential device. Here we propose to explore [Co2MnSi:Pt]2 multilayer stacks of this material characterising the Pt:CMS interface so that we can begin to explain stark differences in spin Seebeck enhancement for multilayer devices.
DOI: 10.5286/isis.e.rb1800029
title: New apparatus for neutron diffraction under uniaxial pressure.

description: We propose to test new apparatus for the magnetic neutron diffraction under uniaxial pressure on WISH diffractometer. The main feature of our apparatus is that the sample is not enclosed by the body of the pressure cell, thus minimizing the neutron absorption. Another important feature is that the strain can be applied in situ at the lowest temperatures unlike in the majority of pressure cells, in which the pressure is changed at room temperature. A successful test of the apparatus will open a new field of the uniaxial pressure experiments for a broad scientific community. Our main scientific goal is to measure the changes to the magnetic structure of PdCrO2 and establish whether there is a discontinuous strain-driven magnetic phase transition.
DOI: 10.5286/isis.e.rb1800090
title: A µSR study of the new chiral noncentrosymmetric superconductors TaRh2B2 and NbRh2B2

description: In superconductors, the inversion symmetry of the crystallographic structure plays a central role in the formation of the Cooper pairs. When inversion symmetry is broken, there is the possibility singlet-triplet mixing as well as other unconventional superconducting properties. We propose to use muons as a microscopic probe to investigate the superconducting properties of TaRh2B2 and NbRh2B2. These exciting new isostructural, chiral, noncentrosymmetric superconductors have already been shown to display exotic superconducting behaviour such as anomalously large upper critical fields. Chiral superconductors are excellent candidates for triplet superconductivity and Majorana fermions, two highly sought-after phenomena. TaRh2B2 and NbRh2B2 represent a new family of chiral noncentrosymmetric superconductor in which the effect of chirality in the crystal structure can be investigated.
DOI: 10.5286/isis.e.rb1800094
title: OX03

description: ChipIR commercial access: power device testing for neutron-related device failure