cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1710490
title: The effect of additive manufacturing growth direction on the thermomechanical deformation behaviour of IN718 components

description: Despite the tremendous promise of selective laser melting (SLM) additive manufacturing technique, it is particularly challenging to apply it to the hard-to-weld, high temperature alloys. Consequently, profound understanding must be sought of the relationship between the deposition conditions and texture, microstructure etc., seeking to avoid defect formation and ensure optimal stiffness, strength and creep resistance under the loading expected in service, e.g. in aeroengine turbine. Neutrons will allow performing a comparative study of the deformation behaviour of differently grown SLM samples of Ni superalloy at room and elevated temperatures. Using the insight obtained into inter- and intra-granular strain and stresses, advanced numerical models will be validated and used to pave the way to future improved designs of materials and processes.
DOI: 10.5286/isis.e.rb1500010
title: Coupling between magnons and phonons in multiferroic Co3TeO6 and Mn3TeO6.
DOI: 10.5286/isis.e.rb1510110
title: Structures of New Doped RuO2 Rutiles

description: We have prepared some new mixed-metal oxides using a chemical synthesis approach that provides access to materials not seen using other techniques. The materials are potentially useful in catalysis and in electronic applications but in order to understand their properties we need to make a full study of their atomic-scale structure. We have already used a number or methods in our own laboratory, but in order to complete this analysis, we need to use neutron scattering techniques. The use of ISIS will uniquely allow us to measure data that describe both the average arrangement of atoms in the whole crystal structure but also the local arrangement, including any deviation from the ideal structure. With such detailed knowledge of structure, our ultimate aim is to assess whether our chemical synthesis method allows control over the atomic scale structure.
DOI: 10.5286/isis.e.rb1510148
title: SANS study of effect of water soluble polymers on aggregation behaviour of conjugated polyelectrolytes

description: Aggregates of the cationic conjugated polyelectrolyte (CPE)  HTMA-PFP with poly(vinyl alcohol) (PVA) will be studied in aqueous solutions using SANS. Previous fluorescence, electrical conductivity, viscosity, NMR and SAXS studies suggest compact structures with the CPE encapsulated as core-shell particles within a PVA matrix. These have potential importance in optoelectronics and sensing, e.g. as emitting layers in LEDs. The proposed SANS study will provide more detailed insights by using specifically deuterated components. The experiments will study the two CPEs PBS-PFP and HTMA-PFP in water in the presence of PVA using various combinations of CPEs with deuterated PVA and water (i.e CPE/d3PVA/water, CPE/h3PVA/D2O and CPE/d3PVA/D2O) to obtain contrast. Combination of this data with our SAXS and molecular dynamics simulations will provide a detailed picture of the system.
DOI: 10.5286/isis.e.rb1510197
title: On the structure and stability of dinucleotides in aqueous solution

description: eoxyribonucleic acids (DNA) encode the genetic information for all living things and some viruses. Remarkably, DNA is only comprised of four unique nucleotides which differ only with respect to their nitrogenous bases (adenine (A), guanine (G), cytosine (C) and thymine(T)), yet all of the information needed for life to evolve is contained within this molecular structure.  DNA is an organic polymer where the nucleotides are linked into a backbone by their phosphatedeoxyribose components with the bases protruding in such a way that the two strands can bind together, entwining to form a double helix. Although the solid state polymeric structure of DNA is well known, the structure of this life-giving molecule in aqueous solution in which it functions in vivo remains unclear.
DOI: 10.5286/isis.e.rb1510300
title: Chemical control of structures and properties of layered oxide chalcogenides

description: The crystal structures and magnetic ordering of layered compounds that have been modified by low temperature chemical methods will be probed using neutrons. The systems Sr2MnO2Cu1.5-zS2 are obtained by the removal of some of the copper from Sr2MnO2Cu1.5S2 using an iodine solution. This process is topotactic and conserves the basic structure, but the details of the crystal structure are sensitive to the concentration of copper ion vacancies and the magnetic behaviour is sensitive to the oxidation of manganese which occurs in these reactions. Variable temperature neutron diffraction is a key probe of the magnetic order and the structural behaviour and will give insight into the fundamental magnetic, electronic and transport properties of these materials.
DOI: 10.5286/isis.e.rb1510355
title: Competitive and synergistic interactions in gel formation

description: The interactions of small molecules with Pluronic copolymers are of relevance to their numerous pharmaceutical, domestic, technological and industrial applications. Whereas the effect of alcohols on the gel has been widely studied, there are far fewer studies concerning polymer gel-surfactant systems in polar solvents other than water. In this proposal, we wish to continue our study into the effects of short, medium and long chained alcohols, ionic/non-ionic surfactants comprising dodecyl chain and different head group sizes on the gel structure of one specific Pluronic, P123. Of interest is how the structure of the gel is perturbed by the alcohol, information that may not be gained from any other technique.
DOI: 10.5286/isis.e.rb1510424
title: Effect of oxidation on lipid raft formation: an off-specular neutron reflectivity study

description: The very heterogeneous, but non-random, arrangement of lipids and proteins in cell membranes, known as rafts are of major scientific interest. Lipids in cell membranes are continually under attack from reactive oxygen species with the result that new, oxidized species of lipid are continually being formed. Although oxidized lipids have implications in cell apoptosis, cancer and aging, very little work has been performed to understand the effect of oxidative lipid damage on raft formation. We propose, therefore, to use specular and off-specular neutron reflection in combination with contrast variation to probe the effect of the presence of oxidized lipid on the persistence and size of rafts formed. These studies will allow a better understanding of the factors leading to the formation of microdomains in biological membranes and in particular the influence of oxidation thereupon.
DOI: 10.5286/isis.e.rb1510480
title: Water Binding and Solvent Dynamics in Natural Deep Eutectic Solvents

description: Deep Eutectic Solvents (DES) are molecular mixtures similar to ionic liquids, having melting points below room temperature. However instead of being composed of a salt, the mixture contains two molecules with strong interactions that hinder formation of an ordered crystalline network. DES share many of the features of ionic liquids which make them interesting as green solvents while being far less toxic than typical ionic liquids. Recently it has been found that small molecules commonly found in plant cells form natural DES, and it is speculated that these play a role in protecting cells from extreme conditions of cold or drought. Interestingly some of these DES can contain water in a form which currently it is unknown as to why it is inaccessible to enzyme reactions. We will use quasi-elastic neutron scattering to examine the behaviour of this water and relate it to enzyme activity.
DOI: 10.5286/isis.e.rb1510551
title: Micellar aggregates of direct and reverse Tetronics for enhanced drug solubilisation

description: Amphiphilic linear surfactants based on PEO and PPO triblock copolymers, known as Pluronics, exhibit a rich polymorphism and have been extensively studied for their applications in drug delivery and targeting. This work focuses on a promising and yet far less studied family of polymeric surfactants based on PEO and PPO known as Tetronics, which are four-armed (X-shaped) copolymers. Tetronics show a clear advantage over Pluronics because of their pH-responsiveness. In this proposal, we seek to establish the detailed structure of Tetronic micelles and in particular the mixtures of direct and reverse Tetronics which have been show to significantly enhance drug solubilisation, as a function of pH and temperature. This fundamental structural understanding is essential for the subsequent development of drug-carriers of Tetronic micelles with tailored release properties.
DOI: 10.5286/isis.e.rb1520018
title: μSR investigations of multiferroic system RCrTiO5 (R= rare-earth)

description: We are currently investigating multiferroic system RCrTiO5 (R= rare-earth) using bulk measurements and have found interesting magnetic properties. To understand the nature of magnetic ground state and nature of the observed anomalies in the heat capacity of SmCrTiO5, we proposed here to carry out μSR measurements on RCrTiO5 (R=Pr, Sm and Gd) compounds. μSR study on the Gd-based sample, also on Sm is essential, as neutron diffraction study will be difficult due to high absorption cross-section of Gd and Sm. We will carry our zero-field (ZF) down to 1.5 K using a blue cryostat in R(=Sm and Gd) and down to 50mK using a dilution refrigerator in R=Pr and longitudinal applied field (LF) measurements at field temperature (at least 5 temperatures). The proposed μSR study will be important to establish the magnetic ordering in these compounds.
DOI: 10.5286/isis.e.rb1520069
title: Sodium chalcohalide glasses for battery applications

description: Lithium batteries provide the highest energy density which makes them ideal candidates for future generations of portable electronics and electric vehicles.  The increasing demand for lithium batteries will be limited by the fact that lithium is not an abundant material and its cost is expected to increase considerably in the coming years.  In contrast, sodium resources are unlimited, and from economic point of view sodium batteries appear as good alternative to lithium devices. Our studies are focused on the development of new Na+ ion-conducting chalcohalide glasses combining sodium halides and sulphide-based glass network.  In order to understand the relationship between the glass local and intermediate-range structure and the ionic transport, we are going to combine diffraction and spectroscopy measurements of sodium chalcohalide glasses with conductivity and diffusion studies.
DOI: 10.5286/isis.e.rb1520082
title: Cell-penetrating peptides interaction with model membranes

description: Cell-penetrating peptides (CPPs) are short cationic peptides that are efficiently taken up by cells. They are able to co-internalize therapeutic molecules into cells for intracellular targets. With the increasing need for efficient carrier systems, CPPs have the potential to become an important tool to deliver therapeutic molecules across membranes. The mechanism of cell entry for the CPPs is not well understood, but the initial membrane interaction is a crucial factor for the internalization process. NR data will give a  unique insight on how CPPs interact with the cell membrane and even discern the effect of fluorophore labeling on CPPs-membrane interactions. This knowledge can be of great value in the development of optimized CPPs carriers suitable for use in drug delivery systems and in understanding the consequences of using fluorophores in drug delivery efficacy assessment.
DOI: 10.5286/isis.e.rb1520216
title: High-pressure studies of energetic co-crystals and salts

description: This proposal will explore the effects of elevated pressures and temperatures on the structures of an energetic co-crystal [CL-20:0.5 HMX] and  an energetic salt  containing nitrotriazolone (NTO).  CL-20, HMX, and NTO are used in explosive formulations and as propellants.  The wider project aim is understand the types of structures formed by energetic co-crystals/salts, and discover whether  these materials have enhanced properties, e.g. reduced sensitivity to accidental initiation, improved long-term storage and thermal stability. It is important to understand the responses of such materials  to elevated pressures and temperatures, on the basis that extreme conditions are experienced during detonation processes. High-pressure structures inform us about how energy may be transferred within the material, thereby guiding the design of safer explosives and propellants
DOI: 10.5286/isis.e.rb1520298
title: The structure of metal-ammonia Ogg glasses

description: In this application we will conduct the first detailed study of the structure of glassy metal-ammonia systems ? so-called Ogg glasses, named after the person who first proposed them in 1946. To start this programme of research we aim to determine the structure of the Li and Na based Ogg glasses at compositions of 4 and 12 MPM. From this we hope to learn how the glass and liquid structures differ, and also the temperatures at which any structural changes take place. Note from Figure 1 that the ?escape route? from the glass will involve phase separation into solid ammonia and concentrated metallic metal-ammonia solution. Neutrons are needed for this work as we will use H/D and N/15N isotope labelling to resolve any subtle structural changes. We propose to use SANDALS for this experiment because we do not anticipate any small angle scattering (NIMROD would cover this base if available).
DOI: 10.5286/isis.e.rb1610349
title: Molecular and framework dynamics in CH3NH3PbBr3 - Raman and neutron scattering

description: Organic-inorganic perovskites have recently been shown to be potentially efficient and inexpensive photovoltaics.  These materials undergo a series of structural transitions and it is our aim to understand the dynamics driving these transitions.  This proposal requests time to study the dynamics driving the structural transitions in CH3NH3PbBr3 using the complementary selection rules Raman spectroscopy and neutrons.  The proposal requests time on the MAPS spectrometer.  A further proposal to use IRIS on this material is also being submitted in parallel.
DOI: 10.5286/isis.e.rb1620099
title: Reduction of Residual Stress in Aluminium Additive Manufacturing by Rolling

description: After the successful strain measurements at ENGING-X of 3D-printed and cold-rolled Ti-6Al-4V parts, which have shown that this mechanical treatment can eliminate residual stress and distortion, further investigations are currently being conducted with aluminum.Cold-rolling has shown do be effective on titanium. Most recent investigation reveal that this technique is even more effective on aluminum alloys, because of the high ductility. Due to lower application forces rolling would be easier to implement into the additive manufacturing process of aluminum alloys. It could even be used as a surface finish and a shaping technique.In order to understand the straining behavior of rolling and to better estimate the potential, strain measurement of additively built and cold-rolled aluminum structures are indispensable.
DOI: 10.5286/isis.e.rb1620146
title: Completing the phase diagram of a 2D molecular antiferromagnet

description: We propose to complete an investigation of the phase diagram of a series of molecular 2D quantum Heisenberg antiferromagnets (2DQHAFs) with random exchange strengths. This is a project started at PSI  by Dr Fan Xiao, where materials from the series (QuinH)2Cu(Br{1-x}Cl{x})4.2H2O with x&lt;0.5 were successfully measured. However, in the last few weeks, high magnetic field magnetization measurements have shown surprising indirect evidence for magnetic order for concentrations close to x=1 which have yet to be measured with muons.  We have shown that muons are  a powerful means of exploring magnetic critical behaviour in this system and we now seek to measure three compounds with high Cl concentrations in order to complete our investigation of the phase diagram of this novel 2DQHAF.
DOI: 10.5286/isis.e.rb1620179
title: Structural characterisation of new thermoelectric oxide solid solutions

description: Thermoelectrics are materials that produce a voltage when subjected to a thermal gradient, and can therefore be used to generate electricity from waste heat. Such materials are set to play an increasingly important role in the development of new energy efficient technologies. However, it is difficult to produce new highly efficient thermoelectrics, as multiple coupled properties (notably electronic and thermal conductivity) need to be optimised simultaneously. In particular, the development of oxide thermoelectrics is desirable due to the physical and chemical stability they offer at very high temperatures. We have synthesised three series of oxide solid solutions that exhibit n-type thermoelectric properties, and propose to use high-resolution powder neutron diffraction (coupled with in-house electron microscopy) to characterise their structures, which are potentially highly complex.
DOI: 10.5286/isis.e.rb1620319
title: Investigation of modulated crystal and magnetic structure of Ni-Pt-Mn-Ga ferromagnetic shape memory alloys

description: Ferromagnetic shape memory alloys (FSMAs) are of recent interest because they exhibit a shapememory effect that can be driven by magnetic fields. Thus, FSMAs are important for practicalapplications since the actuation is faster than the conventional SMA driven by temperature orstress. Although Ni2MnGa shows largest magnetic field induced strain (~10%), but its brittlenessand low transition temperature have necessitated the search for new alloys with similar MFIS withhigher transition temperatures and ductility. Our initial work indicates that the Pt doped Ni-Mn-Gacan be good alternative to the Ni2MnGa. The large MFIS in Ni2MnGa is related to the modulatedstructure, which is also expected for Pt doped Ni-Mn-Ga. Our aim is to investigate the modulatedcrystal and magnetic structure and the origin of modulation in Ni-Pt-Mn-Ga, which may providevaluable input to design new FSMA's.
DOI: 10.5286/isis.e.rb1620325
title: An Investigation on the Effects of B-site disorder on the CF scheme of Rare Earth Titanate Pyrochlores

description: We propose to use MARI to (1) compare the properties of the crystal field (CF) scheme between Yb2GaSbO7 (YGSO) and its parent compound Yb2Ti2O7, in hopes of elucidating the mechanism leading to the persistent fluctuations in YGSO as seen by Hodges et al. and (2) to deduce the CF scheme of Nd2GaSbO7 (NGSO) in hopes of providing a comparable CF scheme to its non-synthesised titanate analog. The work on MARI on both YGSO and NGSO represents an investigation concerning the effects of cationic disorder on the CF scheme of not only pyrochlores but frustrated systems in general and will represent a contribution to a growing amount of literature on such Bsite disorder explored through inelastic neutron scattering with prominent examples including Pr2-xBixRu2O7, Tb2Sn2-xTixO7 and most recently as seen with our work on MARI with CoV3O8.
DOI: 10.5286/isis.e.rb1620341
title: Comparing the assembly of LPS into model Outer Membranes by Langmuir-Blodgett, Langmuir-Shaefer and vesicle absorption

description: We have recently created and published a model of the Gram negative bacterial Outer membrane (OM) which recreates many aspects of its behaviour and will improve our ability to develop new antibiotics. The next stage is to increase the complexity to match the natural membrane more closely. This involves using more complex lipids, so called smooth LPS, and proteins. Both these bring new challenges since they will require us to change the way we assemble the layers of the OM model. In this proposal we wish to compare three ways to add LPS to membrane protein free and protein containing layers. Only neutrons can measure the density and structure of these complex layers. The results will enable us to choose the correct methods for future development of the outer membrane models.
DOI: 10.5286/isis.e.rb1670547
title: mSR study of charge carrier motion in thermally reduced graphene oxide
DOI: 10.5286/isis.e.rb1670551
title: Dynamics of Correlated Proton Tunneling in Ice
DOI: 10.5286/isis.e.rb1710063
title: Chain Shape of High Mobility Conjugated Polymers in Dilute Solution Using Small Angle Neutron Scattering

description: Conjugated polymers have attracted great interest in electronic applications. The aim of the proposal is to use small angle neutron scattering to study the chain shape statistics of high mobility conjugated polymers with cutting-edge electronic performance. Chain shape information including the persistent length and characteristic ratio will tell about the stiffness of the polymer chain. It will provide basic information of these interesting polymers. The experimental result will also provide opportunities to find a link between chain stiffness and charge transport in these polymers.
DOI: 10.5286/isis.e.rb1710086
title: Atomic structure of barium tin phosphate glasses

description: Tin phosphate glasses are an alternative as lead-free glasses with zero photoelastic constant (PEC) for fiber applications. A second modifier oxide is added for improving the corrosion resistance and adjusting the right mixture for zero PEC value. An important result of the first proposal was the detected change of the Sn-O coordination number from three to four with ZnO additions. Here, BaO is used as second modifier oxide that guaranties even better corrosion resistance and shows similar refractive index with higher Abbe number (lower dispersion). Here, the determination of the Sn-O distances does not need combination with X-ray diffraction because the distances do not overlap with others (O-O and Ba-O). GEM allows excellent distance resolution. Two compositional series with 40 and 33mol% P2O5 and increasing BaO content are planned. Several properties of samples are already collected.
DOI: 10.5286/isis.e.rb1710119
title: Adsorption of an Anionic Surfactant on Anionic Surfaces in the Presence of Potassium and ammonium Ions

description: In this proposal, we request beamtime to study the very unexpected adsorption behaviour of the surfactant bis(2-ethylhexyl) sulfosuccinate potassium and ammonium salt (K(AOT) and TAB(AOT) respectively) on both silica and mica surfaces. This builds on previous ISIS work where the nature of the cation was found to have a big effect on the surprising adsorption of organic anions to an anionic surface. We aim to understand why a negative molecule sticks on a negative surface!
DOI: 10.5286/isis.e.rb1710181
title: Simultaneous SANS and modulated SESANS for studies of surfactant templating of silica

description: In the previous round we trialled use of the new techniques enabled on Larmor which permit simultaneous measurements of nanoscale and macroscale structure. These experiments gave new insights into the processes governing formation of ordered mesoporous silica but due to time restrictions only one concentration was measured. Previous SANS studies suggest that the mechanism is concentration dependant. Since this very first experiment, combining measurements on two different length scale simultaneously, demonstrated the feasibility of these studies, we would now like to complete this work by varying the solution concentrations to determine how the formation mechanisms change as the molar ratio of reactants changes. Understanding formation mechanisms will enable tailoring of particle sizes and shapes to adapt to future applications such as drug delivery, catalyst supports & sensors.