cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1710375
title: Domain patterning in bicontinuous cubic lipid phases

description: Dynamic microdomains, resulting from lateral lipid inhomogeneity and patterning within biological membranes, have been implicated in a wide range of critical cellular processes ranging from cell death and disease mechanisms, to signalling. While there has been significant research into lateral phase separation in flat lamellar membranes, little is known on phase separation and patterning in curved lipid phases. Non-lamellar lipid phases are known to play important roles in-vivo and have attracted enormous interest as biocompatible scaffolds in applications form drug delivery to membrane protein crystallisation. Here we aim to locate preferential partitioning of high and low bending moduli liquid phases to the flat and curved (saddle) points within bicontinuous cubic phases respectively. This will be vital to unlocking our ability to exploit the biotechnical potential of these structures.
DOI: 10.5286/isis.e.rb1710473
title: Towards Neutron Scattering of Amorphous Materials in the Gigapascal Regime

description: Over the past few years, extensive developments have been made in the use of neutron diffraction for structural studies of liquids and amorphous materials at high pressure. Collection of such data is complicated at high pressure as there is a need to measure data with high counting statistics from small sample volumes and which are free from contamination by the anvils and gasket. In this proposal we are asking for further time to progress data collection strategies recently developed on SANDALS (RB1610514). We wish to take this protocol one step further and move towards developing the capability for collection of quantitative data from liquid and amorphous samples in the gigapascal regime on the SANDALS instrument, making use of its forward scattering detectors, ideal for hydrogen-containing samples, wide Q range from 0.1-50 Å-1 and low background.
DOI: 10.5286/isis.e.rb1800060
title: Investigating the superconducting pairing symmetry of heavy fermion superconductor CeCu2Si2 by MuSR

description: The first discovered heavy fermion superconductor CeCu2Si2 had been believed to have d-wave pairing symmetry for many years. However, recent experiments on CeCu2Si2 discovered behaviors consistent with non-nodal superconducting gap at very low temperatures. We have prepared high quality single crystals of CeCu2Si2 and proposed to perform ZF and TF MuSR experiments to clarify the superconducting gap symmetry.
DOI: 10.5286/isis.e.rb1800070
title: NTC 2018 Proposal Example 1

description: Please ignore. This is just for setting up ERAs ready for the Neutron Training Course.
DOI: 10.5286/isis.e.rb1800071
title: ChipIR commercial access: ARISTA #1

description: Arista Networks SEU testing
DOI: 10.5286/isis.e.rb1800077
title: NTC 2018 Proposal Example 7

description: Please Ignore. This is just for setting up ERA's ready for the Neutron Training Course
DOI: 10.5286/isis.e.rb1800083
title: NTC 2018 Proposal Example 13

description: Please Ignore. This is just for setting up ERA's ready for the Neutron Training Course
DOI: 10.5286/isis.e.rb1800086
title: NTC 2018 Proposal Example 16

description: Please Ignore. This is just for setting up ERA's ready for the Neutron Training Course
DOI: 10.5286/isis.e.rb1810227
title: Magnetic field switching of electric polarisation in Y-type Hexaferrites

description: The magnetoelectric Y-type hexaferrites demonstrate coupling between magnetism and electric polarisation in relatively small applied magnetic fields, and are hence candidate materials for use in future multifunctional devices. Of particular note is the observation that one can, without loss, invert the electric polarisation of the system with small magnetic fields - a non-trivial result that requires preservation of the antiferromagnetic domain structure throughout the switch. The magnetic mechanism that enables this inversion is not fully understood. In fact, suggested models are inconsistent with our initial observations. We propose to investigate this magnetic control of electric polarisation by performing a low field diffraction study on the WISH diffractometer. Understanding this phenomenon could in the future lead to novel methods of robust magnetoelectric switching.
DOI: 10.5286/isis.e.rb1810568
title: Quantitative Benchmarks of state-of-art Neutron Chemical Spectrometers - Part 2: VESUVIO

description: We request 4 days on VESUVIO to benchmark quantitatively the performance of the spectrometer, and to start the creation of an ad-hoc database for instrument-model validation.The sample considered for measurements on VESUVIO will be zirconium hydride, a standard both on TOSCA and VESUVIO. The data will also be used to perform the validation and preparation of TOSCA and VESUVIO virtual models and virtual samples. The data will be manipulated and treated by chemometric techniques, starting with  Principal Component Analysis (PCA).
DOI: 10.5286/isis.e.rb1810767
title: Magnetic structure of the frustrated mixed-valence iridate Ba3LaIr2O9

description: Mixed-valence iridates are the new playground for studying frustrated magnets and achieving exotic quantum spin liquid ground states. Magnetic interactions in such systems remain largely unknown and obscured by the combination of several competing energy scales that render the microscopic description highly challenging. By resolving the magnetic structure of Ba3LuIr2O9, we envisage to obtain experimental insight into magnetic interactions and gain the knowledge that can be extended to sibling iridates, including Ba3InIr2O9, where signatures of the spin-liquid behavior have been observed.
DOI: 10.5286/isis.e.rb1820067
title: Effect of material anisotropy on strain evolution during elastic-plastic fracture in wire and arc additive manufactured IN718

description: This experiment will investigate the relationship between microstructure and macro-scale mechanical properties of an additive manufactured nickel-based superalloy. We will use ENGIN-X to observe neutron scattering from crystallites close to the crack tip in differently-oriented fracture specimens of additively-manufactured material. Strain measurements using neutron diffraction will be used to track changes in elastic strain within the crystallites as the specimens are loaded. Crack propagation will be observed simultaneously using the compliance of periodic small unloads. Using these measurements we will determine how the fracture process interacts with the inhomogeneous grain structure of this material.
DOI: 10.5286/isis.e.rb1820071
title: A series of robust metal-organic frameworks with exceptional capability for hydrocarbon adsorption and separation under ambient conditions

description: We seek to develop new stable MOFs for practical gas separation and request 3 days on WISH to study the preferred binding sites of adsorbed gas molecules (CD4, C2D4 and C2D2) within a series of isostructural MOFs (MFM-190, MFM-191 and MFM-192) with varying functional groups. There are notable differences in the MFM-190 series in adsorption of light hydrocarbons, carbon dioxide and methane under ambient conditions. The high resolution, low background and large d-spacing capabilities of WISH make it ideal for analysing the precise locations of gas molecules within these porous MOFs and to define the preferred orientations of molecules with respect to the binding sites on the pore surface. This study will reveal key structural insights into the role of the pore environment for gas uptake.
DOI: 10.5286/isis.e.rb1820075
title: Crystal electric field in the zigzag pseudospin-1/2 quantum chain compound PrTiNbO6

description: One-dimensional (1D) S = 1/2 spin chains are a subject of long-standing interest, because conventional long-range ordering can be prevented and novel Luttinger-liquid phase may form due to strong quantum fluctuations. Recently, we first proposed the 4f compound, PrTiNbO6, as a perfect candidate for the 1D zigzag pseudospin-1/2 quantum antiferromagnetic chain. No magnetic transition was detected by heat capacity at least down to 0.1 K, suggesting the promising Luttinger spin-liquid ground state in PrTiNbO6. Direct probe of the ground state, spin dynamics, and excitations, as well as experimental determination of the crystal electric field parameters and the effective pseudospin-1/2 Hamiltonian, are now required to understand the interesting ground-state physics of the spin-chain compound, PrTiNbO6.
DOI: 10.5286/isis.e.rb1820105
title: Structure of DxMoTe2: a layered transition metal dichalcogenide for electrocatalytic hydrogen evolution reactions

description: The diffuse and intermittent nature of renewable power sources such as wind and solar presents problems regarding how best to harvest the energy they produce and store it for times when the sun is not shining and the wind is not blowing. Devices that use renewable energy to split water into hydrogen and oxygen could be one solution to these problems, because hydrogen is an excellent fuel. In terms of the hydrogen evolution reaction (HER), layered transition metal chalcogenides such as MoS2 and MoTe2 hold particular promise. The proposed work is aimed at understanding the crystal structure of an emerging material for HER with a composition DxMoTe2. The access to neutron data could help us to locate the position of light atoms within the structure which appear to be responsible for a substantial improvement of electrochemical performance in MoTe2.
DOI: 10.5286/isis.e.rb1820217
title: Probing the Effect of Applied Field on Magnetocaloric TbOHCO3

description: There is a growing need to reduce dependence on liquid He for cooling applications below 20 K. Magnetocalorics, which exhibit an entropically driven cooling effect in a cycled applied magnetic field, are one opportunity to achieve this; our recent work has shown that LnOHCO3 (Ln = Tb or Dy) have optimised magnetocaloric properties above 4 K in the sub-2T applied fields practical for such devices. Our previous 0 T neutron diffraction studies indicate that the magnetocaloric properties of LnOHCO3 compounds are likely a result of them being host to 1D ferromagnetic chains in a frustrated antiferromagnetic triangular lattice. This study will probe the effect of applied magnetic field, crucial to the magnetocaloric effect, on the magnetic correlations in one of these materials, TbOHCO3, and identify its ordered state indicated by magnetic property measurements to occur at 1.7 K at 0.1 T.
DOI: 10.5286/isis.e.rb1820249
title: Temperature dependence of the high-energy spin excitations in the newly discovered iron pnictide superconductor CaKFe4As4

description: Understanding the magnetism in iron pnictides is one of the most important steps to reveal the mechanism of superconductivity in these novel materials. In the extensively studied 122-type iron pnictides, the total strength of high-energy spin excitations are nearly temperature independent except for the broadening in Q-space but keep as spin-wave-like behavior up to room temperature. Recently, we have successfully grown high quality, centimeter-size single crystals of CaKFe4As4 (Tc = 35 K). This provides us a new opportunity to examine the common features of spin spectrum among iron pnictides. In our previous experiments,  three modes of spin resonance with odd and even L-symmetry are found below Tc. Here we propose to measure the temperature dependence of the high energy spin excitations in CaKFe4As4 using the high flux chopper MAPS / MERLIN.
DOI: 10.5286/isis.e.rb1820256
title: Packing structural conformation of (H/D) nanogels at the air/water interface

description: The interfacial behaviour of thermoresponsive N-propylacrylamide (NPAM) based nanogels differs from solid nanoparticles because of the soft structural character. These nanogels have a variable degree of rigidity (softness) controlled by the % cross-linkers and tuneable interactions, leading to a close packing structure at the interface. In this proposal, both deuterated NPAM-D7 and protonated NPAM based nanogels will be used to resolve the layer-by-layer packing structure as a function of temperature and concentration of nanogels for different percentages of crosslinker.
DOI: 10.5286/isis.e.rb1820273
title: Resolving the DNA interaction of the MexR antibiotics resistance regulatory protein

description: Acquired multidrug resistance (MDR) in pathogenic microbials is a world-wide threat to human health. Several MarRlike proteins regulate the expression of efflux pumps, which are multiprotein self-assembly complexes actively extruding chemical compounds with high toxicity to the host organism. Since incapacitating the repressor protein leads to continuously high production of the efflux proteins and thus increased survival for the bacteria, there is a high mutational pressure for acquired MDR. MexR is a key member of the MarR family, and is also mutated in MDR. Analyzing the structurefunction relationships of MarR family proteins, both in their native and mutated forms, is fundamental to learn how to overcome innate and acquired MDR in future drug development.
DOI: 10.5286/isis.e.rb1820504
title: Investigating the breakdown of spring-exchange coupling at low temperature on the atomic scale

description: Strong magnets with a high energy product are vital when optimizing the efficiency in the electricindustry. This can be achieved by making spring-exchange coupled magnets. Samples have beenmade by partly reducing CoFe2O4 to CoFe2 creating easily a spring-exchange coupled magnetswith 10 times increase in energy product compared to pure CoFe2O4. The spring-exchange is amicroscopic short ranged effect in which the spins in the soft phase gets aligned by the field fromthe hard phase. The coupling increases the atomic magnetic moments which enhances the energy product. However, the coupling breaks down at low temperature so we propose to do temperature scans while collecting powder diffraction data in order to investigate the spring-exchange couple mechanism on an atomic level.
DOI: 10.5286/isis.e.rb1820615
title: Multimagnon and intra-band excitations in the Spin-1 Haldane chain

description: The spin-1 Heisenberg antiferromagnetic (HAFM) chain is a canonical model system in quantum magnetism. The existence of the Haldane gap to the lowest energy excitations has been demonstrated in many experimental realisations. However, the nature of the multimagnon continua is much less clear. We propose to fully measure the one- and multi-magnon spectra as a function of wave vector along the chains and frequency, S(q, w), in the classic S=1 HAFM chain compound, NENP, and compare the results with calculations for the multimagnon continua in the low temperature limit. We then propose to investigate the very recent prediction of thermally induced magnon scattering below the one-magnon dispersion.
DOI: 10.5286/isis.e.rb1710130
title: Residual Stress measurement of Fusion reactor Plasma facing component

description: The future DEMO fusion energy reactor will need to operate in a near continuous mode putting great demands on materials and components in terms of heat load and irradiation. Most parts of DEMO will be made of multi-material assemblies which are difficult to fabricate and cause high, through thickness residual stress that need to be accurately calculated so that they can be included in the overall calculation of operation stresses used for design assessment. We propose to measure two test pieces of composite W-steel + copper-based brazing, with 1.5 mm and 1.0 mm pipe thickness. The total thickness of W is of only a few mm, in order not to affect the neutron beam. The specimens are readily available.  Measurements will be taken by scanning at least 7 radial positions and two locations on each part, in order to measure all the relevant components of residual stress.
DOI: 10.5286/isis.e.rb1710154
title: Magnetic structure of Ca2-xLaxRuO4 and Ca2-xPrxRuO4: impact of electron doping on the d4 Mott insulators Ca2RuO4 magnetic ordering

description: Although the systems of choice for the study of electronic correlations have traditionally been 3d transition metal oxides, the interest has recently been extended to 4d and 5d compounds for their interesting interplay between electronic correlations and spin-orbit coupling. The 4d Mott-insulating analogue of the unconventional superconductor Sr2RuO4, Ca2RuO4, has recently attracted the attention of the scientific community for the putative Jeff=0 ground state predicted for the Ru4+ ion. As a result of the unusual magnetic properties of the Jeff=0 state, electron doping is expected to drive the Ca2RuO4 antiferromagnetic ground state into a ferromagnetic one. With the present work, we propose to investigate the magnetic structure of La and Pr-doped Ca2RuO4 by means of neutron powder diffraction in order to address the question as to whether the Jeff=0 state is actually realised.
DOI: 10.5286/isis.e.rb1710261
title: Structural phase transitions of multiferroic Bi0.7La0.3FeO3

description: Bi0.7La0.3FeO3 has received special attention in the last years, since it exhibits ferroelectricity and ferromagnetism at room temperature. Issues including understanding of the mechanisms related to ferroelectric and magnetic phase transitions and the correlation of structure, magnetism, and ferroelectricity are still under debate. Though, first PND data obtained in ISIS allow for an acceptable discussion of its structure, key information is still missing. The aim of this proposal is to carry out a high-resolution neutron diffraction experiment in HRPD across the phase transition, to ascertain crucial details of its structure, closing in this way the first obtained HRPD data. From this study, we envisage to fully determining symmetry and lattice distortions towards phase transitions, and highlight the main underlying mechanisms, especially the role of spin-lattice coupling
DOI: 10.5286/isis.e.rb1710322
title: µSR study of the frustrated hyper-honeycomb magnet beta-Li2IrO3

description: In the present proposal, we would like to investigate beta-Li2IrO3, a 5d based hyper-honeycomb system, where strong Kitaev-type anisotropy of magnetic couplings triggers a peculiar non-coplanar magnetic order below 38 K. Bulk measurements suggest that external magnetic field tends to suppress this ordered state, and a new state lacking any clear signatures of long-range order, presumably a quantum spin liquid state, is formed above 3 T. Since until date no microscopic measurements have been done to unveil the nature of this field-induced state, µSR would be one of the best technique to employ. We propose µSR measurements on beta-Li2IrO3 at zero field and in applied fields, where the new magnetic state is formed. µSR will provide indispensable information on the nature of this field-induced state.
DOI: 10.5286/isis.e.rb1710432
title: The influence of temperature on the nature martensitic transformation: A neutron diffraction study on austenitic stainless steel

description: This experiment aims to study the strain induced transformation mechanism at temperatures between room temperature and low temperatures, and at extremely low temperatures. These results in addition to the measurements made on RB1510396 will help in comprehensively studying the martensitic transformations in steels.
DOI: 10.5286/isis.e.rb1710469
title: The Crystalline Structure of the Expanded Metal, Li(MeNH2)4

description: This proposal continues from a GEM experiment (RB1610430), requesting the use of HRPD to provide, for the first time, crystallographic information for solid Li(MeNH2)4. This liquid metal system is understood to transition to a semi-conducting state upon freezing and exhibit magnetic behaviour at low temperature. No structural information or diffraction data currently exists in the literature, which is a huge impediment to understanding the electronic structure of this unusual material. Sample environment and handling proved difficult for the previous experiment on GEM, necessitating the use of a thick-walled sample container and sample size that proved too large. As such, our resolution and background suffered and no useable data came from the experiment. We were, however, able to demonstrate that the system is crystalline in the solid.
DOI: 10.5286/isis.e.rb1710484
title: Single-crystal neutron diffraction study of sucrose at high pressure.

description: In the context of expanding the sample environments available for experiments on the SXD instrument, the Paris-Edinburgh press recently developed on PEARL offers the possibility of measuring single crystals under pressures up to 10 GPa.In order to test the performance of such a press before offering it to external users of SXD for their experiments, we would like to test it in a real experiment on sucrose. In this experiment we will look at changes in the hydrogen bonding mosaic between molecules.
DOI: 10.5286/isis.e.rb1710503
title: Structural study of the effect of barium doping in Sr3Ru2O7

description: The capability of systematically tuning electronic properties of strongly correlated electron systems is key to unraveling the mechanisms underlying the observed physics. Sr3Ru2O7 has been widely studied due to a highly correlated zero field ground state dominated by magnetic interactions giving rise to a quantum phase transition and formation of an unconventional high-field phase. Its structure consists of bilayers of RuO6 octahedra separated by SrO layers offering an ideal test case for the control of physical properties by purely structural means: isovalent Ba substitution of Sr allows for control of the RuO6 octahedra arrangements without directly affecting the electronic structure in the bilayers. Having synthesized and characterised a range of Ba doped Sr3Ru2O7 samples we require high resolution HRPD data to directly relate the physical properties to the detailed crystal structure.
DOI: 10.5286/isis.e.rb1720020
title: Molybdates: a case for concurrent thermal to epithermal neutron analysis.

description: The proposal seeks to characterise spectroscopic blueprints of  structural changes inferred from the reverse-Monte Carlo (RMC) analysis of the elastic structure factors in Rare-earth molybdates (ReMs), by going beyond the set of conventionally applied techniques such as ND and inelastic neutron spectroscopy (INS).  In doing so, we believe that correlation in effective atomic structure will manifest itself as  systematic contributions to the Doppler broadening of the mass-resolved recoil peaks observed in neutron Compton scattering  (NCS).  NCS  proves  itself  very  useful  here,  as  the  Doppler  broadening  is  an observable NCS feature, no matter the character of the underlying degrees of freedom contributing to the vibrational density of states.
DOI: 10.5286/isis.e.rb1720072
title: Investigating the structure of novel zinc and magnesium doped bioactive glasses

description: A range of novel bioactive glasses containing zinc and magnesium have recently been developed for dental and orthopaedic applications. At present little is known about the structure of these materials and how it impacts the macroscopic properties. This proposal aims to undertake neutron diffraction studies on these glasses as part of a wider series of structural studies. In order to model and predict the behaviour of these materials and optimise dissolution and selective ion release it is important to understand the connections between the glass composition, its atomic structure and relevant macroscopic properties such as glass degradation rate and apatite formation. We therefore propose to undertake a detailed study of these materials using a combination of neutron and X-ray diffraction, solid state NMR, FTIR, Raman and computer modelling.