cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1620136
title: Magnon dispersion in the polar ferrimagnet BaCaFe4O7

description: Polar or non-centrosymmetric ferri(-o)magnets offer a plethora of potential technological devices;the inherent magnetoelectric effect can underpin both pyroelectric or multiferroic functionality. Thiswill enable new functionality in electronic devices providing new benefits to consumers. Foracademic study, modulated magnetic structures, a prerequisite for skyrmion formation, can bestabilized via the Dzyaloshinskii-Moriya interaction (DMI) induced by the polar nature of thestructure. These structures have been predicted to host a new type of magnons emerging from themultiferroic nature, the so called the electromagnon. These experiments are designed to probe the magnetic excitations of a new candidate for these phenomena; BaCaFe4O7.
DOI: 10.5286/isis.e.rb1720160
title: Cucurbituril HostGuest Micellar Systems: Structure and Self-Assembly

description: One of the grand challenges in the physical sciences is fabricating materials with a defect-free controlled structure on the submicron scale. Realisation of this challenge will significantly advance technologies in a wide range of areas including healthcare and sustainable materials. This project investigates novel methodologies for creating structured systems on a submicron scale from the assembly of complementary building blocks. In our system, small molecule synthetic compounds (host and guest building block molecules) undergo recognition in aqueous media (host and guest fit like lock and key). This event triggers a subsequent process whereby many building blocks get together in a concerted fashion and self-assemble into larger structures including submicron platelet-like aggregates and micron-size long fibres, which may find application as viscosity modifiers or drag reducers.
DOI: 10.5286/isis.e.rb1810377
title: Simultaneous SANS and modulated SESANS studies of cross-linking in cellulose microcapsules

description: Recently we have trialled the new techniques enabled on Larmor which permit simultaneous measurements of nanoscale and macroscale structure. These experiments gave new insights into the formation of ordered mesoporous silica allowing us to link particle formation and mesostructural ordering processes during growth. Here we wish to apply this combined technique to formation of microcapsules with cellulose nanofibril shells, crosslinked electrostatically or covalently. We aim to follow the crosslinking reactions (which occur over ~12 hrs) in the shells while also monitoring changes in capsule size as the crosslinking occurs. These experiments will allow us to better understand the shell densification and structuring during the crosslinking process to improve our ability to tailor shell properties for encapsulation/release applications of the microcapsules in drug delivery or personal care.
DOI: 10.5286/isis.e.rb1820304
title: Neutron imaging and element analysis of the ESS Irradiation Module

description: The neutron Irradiation Module at the European Spallation Source will make use of the high intensity fast neutron spectrum to study the behaviour of target and moderator materials and their degradation due to displacement damage effects. One module, containing 128 samples to be irradiated will be inserted in the ESS moderator and another identical module will not be irradiated and will be used as reference for post irradiation examination. The goal of this experiment is to obtain neutron tomographic information of the reference module, complementing X-Ray data obtained at FZ Juelich, and in addition, to obtain element analysis through the simultaneous use of the transportable prompt gamma activation analysis system developed by the proponents. These data will form the body of experimental knowledge of the module guiding post irradiation handling, diagnostic and examination procedures.
DOI: 10.5286/isis.e.rb1820326
title: In-situ study of magnetic structure for Ho2(Fe,M)17 (M =Si, Ni and Al) alloys

description: Metallic materials that exhibit negligible thermal expansion or zero thermal expansion (ZTE) have great merit in practical applications. However these materials are very rare and their ZTE windows are usually restricted to the low temperature. Here, we show the coefficient of thermal expansion could be effectively controlled from strong negative to strong positive over a wide range of temperature in ferrimagnetic Ho2(Fe,M)17 intermetallic alloys. The macroscopic magnetic measurements indicates the ZTE is forcefully coupled with magnetism, In this study, we intend to carefully determine magnetic structure for  Ho2(Fe,M)17  alloy by HRPD, which could help to give new insight into the mechanism of ZTE behaviors.
DOI: 10.5286/isis.e.rb1820521
title: True symmetry of correlated Dirac and Weyl semimetal candidates CeSbSe and CeSbTe

description: We have recently performed a magnetic neutron scattering study at WISH to understand the unusual metamagnetic behaviour of the Dirac semimetal candidate CeSbSe. Unexpectedly, the symmetry of its magnetic order pointed to the fact that the material is not tetragonal, as expected, but orthorhombic. In a HRPD express beamtime, we have now confirmed a 0.1% orthorhombic distortion in the ordered phase. We propose to complete this HRPD study by showing that this distortion ins not coupled to magnetism, but is already present at room temperature. Conversely, the sister compound CeSbTe was originally characterized as orthorhombic, while a more recent study at WISH based its findings of DIrac and Weyl semimetallic features on the assumption tetragonality. The proposed experiment will either disprove this, or confirm a surprisingly dissimilarity in symmetry (and hence topology) of these materials.
DOI: 10.5286/isis.e.rb1900025
title: Evolution of the magnetic structure of BiFeO3

description: Multiferroics are materials which exhibit both electric and magnetic ordering simultaneously. Harnessing this is a single material above room temperature could potentially enable next generation electrical devices to be concieved which would offer faster write and save capabilities at a lower power cost. Bismuth ferrite is by the most studied multiferroic as both the electric and magnetic ordering temperatures are well above room temperature. However, depite extensive studies areas of the temperature dependent behaviour remain unclear. We would like to correlate the magnetic behaviour with the crystal structure in a temperature range of 500-900 K; an area which to date has recieved comparitively little attention. We believe this will enable us to shed light on some anomolous features which have been observed in the diffraction data.
DOI: 10.5286/isis.e.rb1900052
title: ChipIr commercial access: Cobham

description: As per recently approved B4I application.
DOI: 10.17632/8bsgw4rhtr.2
title: Data and codes for paper: "Quantitative Phase Contrast MRI of Penetrating Arteries in Centrum Semiovale at 7T"

description: Phantom and in vivo Data and Matlab codes for paper: "Quantitative Phase Contrast MRI of Penetrating Arteries in Centrum Semiovale at 7T" See Readme.txt files in each folder for more info.
DOI: 10.17632/9drsxxdxcs.1
title: Data for: 3364379

description: The major cause for the poor rate of successful multi-targeting anticancer drugs on the market is incomplete research, limited to only in-vitro or in-silico or phytochemical characterisation, with no further attempts at optimizing these drug leads to move them along the development pipeline. It is important to explore a drug lead to its fullest potential as a drug candidate and eventually as a successful drug. It is in this light that the current study is undertaken to evaluate the efficacy of ruscogenin, a saponin isolated from the weed Cytisus scoparius (Fabaceae), as a dual top drugging agent based on the published in-silico data (Chaitanya et al., 2015).
DOI: 10.5286/isis.e.rb1810090
title: Crystal and magnetic structures of YRUO3

description: Perovskites like SrRuO3 based on Ru(IV) are common, but Ru(III) oxides are rare although Ru3+ is of great interest as a low spin d5 cation like Ir4+ where strong spin-orbit coupled physics is observed. Recently our group reported a new series of high pressure LnRuO3 perovskites. We have recently used higher pressures to successfully synthesize almost phase-pure YRuO3 with nonmagnetic Y3+ at the A sites. DC and AC magnetisation results suggest that YRuO3 has a rich and complex low temperature magnetic behaviour with 3 low-T transitions, unlike previously-investigated LnRuO3 perovskites that were paramagnetic down to 4 K. High-resolution powder neutron diffraction data are required to provide accurate structural data for YRuO3, and the magnetic scattering will be essential to understand the complex magnetic behaviour. We request 2 days of WISH beam time to collect ~20 temperature points.
DOI: 10.5286/isis.e.rb1810102
title: Spin exchange interactions and fractionalized spin excitations in the geometrically frustrated triangular lattice rare-earth selenide

description: The recently discovered new triangular lattice QSL candidate YbMgGaO4 has attracted great interest on rare earth frustrated magnets. Another triangular lattice rare earth compound KYbSe2 has therefore come into our notice because it resembles YbMgGaO4 in many ways. Our susceptibility and specific heat measurements have revealed an effective spin-1/2 ground state with strong magnetic frustration in this compound. Moreover, there is no site mixing problem in the non-magnetic layers as observed in YbMgGaO4.Therefore KYbSe2 provides an ideal chance to study the possible spinon excitation and the frustrated magnetic interactions. Here we propose to determine the spin exchange interactions and the possible spinon continuum excitations in KYbSe2. The results of this experiment will provide fundamental understanding of the frustrated interaction in this system.
DOI: 10.5286/isis.e.rb1810420
title: In-situ high resolution neutron diffraction studies of cemented carbides

description: Cemented carbides are composite materials manufactured via powder metallurgy. The excellent wear resistance, high hardness, and high toughness make them widely used materials in cutting and drilling tools. In order to develop environmental friendly cemented carbides with enhanced mechanical properties, our current research interests are oriented on the novel carbide mixtures and Co-free binder phases. The proposed in-situ high resolution neutron powder diffraction experiments will enable us to gain a better understanding of the diffusion-driven microstructural evolution of novel cemented carbide materials. Since the microstructure evolution of cemented carbides has not been investigated using neutron scattering before, we expect a valuable scientific output from the successful experiments.
DOI: 10.5286/isis.e.rb1810501
title: Investigation of the effect on the atomic spin in a spring-exchange coupled magnet

description: Strong magnets with a high energy product are vital when optimizing the efficiency in the electric industry. This can be achieved by making spring-exchange coupled magnets. Samples have been made by partly reducing CoFe2O4 to CoFe2 creating easily a spring-exchange coupled magnets with 10 times increase in energy product compared to pure CoFe2O4. The spring-exchange is a microscopic short ranged effect in which the spins in the soft phase gets aligned by the field from the hard phase. The coupling changes the normal critical behaviour of the soft phase of the magnet and enhances the energy product. In order to investigate the effect of the sample composition and the size of the particle upon the coupling effect, 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.rb1810507
title: Spin dynamics in CP*-Ho-COT

description: Single-Molecular Magnets (SMMs) provide access to the mesoscopic world. They possess slow magnetization relaxation due to an energy barrier induced by axial magnetic anisotropy, which makes them potential candidates for quantum computing, high-density storage and magnetic refrigeration. It is essential to improve blocking temperatures and control of quantum effects in SMMs for such applications. Zadrozny suggested that the magnetization relaxation in SMMs is governed by four processes (direct, quantum tunnelling (QT), Raman and Orbach), but how they differ has not been studied in a series of closely related materials, and importantly, the role of correlations has not been investigated. We propose to investigate the spin fluctuations and correlations in members of the CP*-Ho-COT series at high temperatures to address this.
DOI: 10.5286/isis.e.rb1810563
title: In-situ thermoelectric measurements of copper chalcogenides

description: Thermoelectric devices are capable of converting thermal energy directly into electrical energy. The efficiency of a device is related to the characteristics of the materials of which it is composed. Large-scale applications of the technology requires materials that are composed of earth-abundant elements. Here we seek to exploit the capabilities of a novel sample cell to carry out the first in-situ study of thermoelectric materials in which the key electrical properties of resistivity and Seebeck coefficient will be measured simultaneously with the collection of structural data by powder neutron diffraction. Two synthetic analogues of copper chalcogenide minerals will be investigated in an effort to understand the underlying structural basis for the marked changes in electrical properties that occur when the material undergoes structural phase transitions on heating.
DOI: 10.5286/isis.e.rb1820331
title: Deuteration-induced phase transition in a multiferroic framework material

description: The hybrid organic-inorganic perovskites are of great interest as functional materials, because they combine the well-established perovskite topology with new physics and chemistry that arise from including organic components. In particular, hydrogen bonding plays an important role in their structure and hence functionality; thus isotopic substitution can make a big difference to their behaviour. Our target material here, DMACo(HCO2)3, is an extreme example: the deuterated compound displays a phase transition on heating that is not observed in the protiated analogue. We propose a study of the differences between the structures of these isotopologues by high-resolution neutron diffraction. Our results will help to understand this materials multiferroic behaviour, but also more generally to reveal the ways in which isotopic substitution can be used to tune this familys properties.
DOI: 10.5517/ccdc.csd.cc218jvq
title: CCDC 1885043: Experimental Crystal Structure Determination

description: Related Article: Chenlu Dai, Naili Luo, Shan Wang, Cunde Wang|2019|Org.Lett.|21|2828|doi:10.1021/acs.orglett.9b00776
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.14469/hpc/5406
title: test

description: test
DOI: 10.17632/ptx3dzs926.1
title: NGS data of CRISPR/dCas9 activation screen with CDK4/6 inhibitor Palbociclib in bladder cancer

description: We used a genome-scale functional genomics approach to determine the mechanisms of resistance to PD0332991. Transcriptional activation was performed using the synergistic activation mediator (SAM) CRISPR-dCas9 library. Work flow: a) T24 cells with stably transduced SAM components. b) Low MOI lentiviral transduction of amplified sgRNA library. c)antibiotic selection for transduced cells. e) divide cells into control(vehicle) and PD 7 days treatment. f) NGS of PCR amplicons. g) Comparison of sgRNA counts in control and treatment conditions.
DOI: 10.25919/5ca475aea12be
title: NAWRA: Groundwater recharge across the Darwin region

description: This data collection contains groundwater recharge estimated using three methods across the Darwin region. It contains:
- Chloride mass balance estimate of net recharge upscaled to a grid
- Water table fluctuation estimates of gross recharge at 58 locations
- Excess water on a grid calculated as the difference between rainfall and actual ET
DOI: 10.5286/isis.e.rb1800110
title: Commissioning: Neutron grating interferometry in TOF mode on IMAT

description: A feasibility experiment will evaluate a neutron grating interferometry (nGI) setup for dark-field imaging (DFI) on IMAT. In particular, the experiment will evaluate the nGI setup in time-of-flight (TOF) mode. The technique was developed at the neutron imaging group at the PSI. There is now a unique opportunity to test the technique on a pulsed neutron source, with IMAT being well in its commissioning phase and with the nGI expertise available at PSI.
DOI: 10.5286/isis.e.rb1800111
title: Commissioning: High-intensity Bragg Edge Imaging on IMAT

description: This test study on IMAT will require the aperture restriction (currently 40mm diameter) lifted to achieve high statistical accuracy for Bragg edge imaging, and to shorten the beamtime from 3 days to 1 day for a study on roller bearings. The experiment requires running the MCP detector under high intensity for the first time on IMAT, i.e. there is an important commissioning aspect to these tests.
DOI: 10.5286/isis.e.rb1810385
title: Investigating spin dynamics in spinel spin ice with musr and high freqeuncy susceptibility

description: Spin ice materials exhibit novel magnetic behaviour because of their atomic interactions and geometric constraints of the crystal lattice. This novel behaviour takes the form of emergent quasi-particles that behave as magnetic monopoles. We propose to study a spin ice material (CdEr2Se4) that differs in structure from conventional spin ices. Recent ac susceptibility measurements in an applied DC magnetic field on CdEr2Se4 have found previously unseen behaviour indicating two relaxation mechanisms. Our aims are: Firstly to use muons (amongst other techniques) to understand the nature of these relaxation mechanisms, as well as their temperature and field dependence. Secondly to search for spin dynamics at very low temperatures, where one would expect no dynamics in a classical (non-quantum) system, behaviour that has been observed before in other spin ice materials but not yet in CdEr2Se4.
DOI: 10.5286/isis.e.rb1810791
title: Neutron characterisation of iron meteorite fragments from Monturaqui and Wabar impactites

description: Meteorite impacts are one of the most significant processes modifying planetary surfaces, where materials (e.g., rocks, sand, meteorite fragments) are subjected to temperature of several thousands of Kelvin and pressures of several GPa. These collisions cause irreversible geological changes in the target material, forming shock-metamorphosed rocks called impactites. Impactites from iron meteorites are partially melted, glassy materials containing fragments of the original meteoriteunder the form of Fe-Ni spherulesscattered in the glass matrix. We propose to investigate metallic spherules from Monturaqui (Chile) and Wabar (Saudi Arabia) impactites, in order to characterise, by Rietveld refinement of the diffraction pattern, the average composition and microstructure of the alloy (as residual strain, domain size of the crystallographic grains, and defects density).
DOI: 10.5286/isis.e.rb1810855
title: Neutron tomography and Bragg edge imaging of the Medieval Two-Edged Sword: IX 2141, from the Collection of the Royal Armouries, Leeds

description: The European Medieval double-edged sword develops in the 11th century from the Viking Age sword. Already in the 10th century, some of the finest examples of the Ulfberth type Viking sword began to exhibit slender blade geometry, moving the centre of mass closer to the hilt.We propose to characterize the material properties and manufacture of the two-edge Medieval sword from the Royal Armouries (RA) using means of non-destructive methods: white beam neutron tomography, Bragg edge imaging on IMAT as part of a full investigation including crystal phase analysis, residual strain analysis and elemental depths analysis using negative muons, which will provide insight on material used, workshop practice and provenance.
DOI: 10.5286/isis.e.rb1820490
title: Investigating the internal structure of two-component polymer nanoparticles for enhanced optoelectronic performance in water processable OPV

description: The elucidation of the compositional profile inside the polymer nanoparticles is of critical importance for applications such as water processable organic solar cells. In order to have efficient charge separation and transfer, a nanoscale morphology is needed. This is crucial as charge migration only occurs on length scales up to 10 nm, and if separation is larger than this a large amount of charge recombination occurs, which has a substantial negative effect on overall photovoltaic performance. Therefore, to prevent this loss in optoelectronic performance it is important to design and fabricate nanoparticles with a blended interpenetrating nanoscale structure rather than a separated core-shell structure. SANS would be able to confirm which nanoparticle fabrication methods and blends of materials give the most favourable internal structures and best performances for these applications.
DOI: 10.5286/isis.e.rb1869012
title: Aggregation effects in ink solutions for organic photovoltaic devices

description: In organic solar cells the efficiency can be increased by using an additive. However in organic photovoltaics what the use of additives does to the underlying structure is not well understood.  The additive 1,8-diodooctane (DIO) is highly used in organic photovoltaics. One major requirement for an additive to be a good additive is having preferential solubility to one of the components (typically the fullerene). However, very little information still exists in the literature on the solubility of conjugated polymers in pure additives such as DIO. In this proposal we aim to study the solubility and aggregation behaviour of these conjugated polymers in DIO and in DIO:CB-d5 solutions using SANS. This knowledge will be crucial for the comprehension of the effect of additives in organic photovoltaics and can be leveraged to the development of more efficient OPV devices.
DOI: 10.5286/isis.e.rb1900043
title: Commissioning experiment: Crystalline evaluation of TlBr semiconductor detector using energy resolved neutron imaging

description: The purpose of this experiment is to establish evaluation procedures of TlBr semiconductor radiation detectors. The TlBr has recently been developed as an alternative to the high purity germanium (HPGe) detector. It can be operated under room temperature and shows excellent energy resolution (&lt;1%). The current key issue is how to improve the yield rate of detector production. It takes a long time for crystal purification and growth, but we cannot evaluate the detector quality before completing fabrication processes. If we know what is problem in the fabrication processes, we can drastically improve the yield rate of production. In this experiment, in which the crystal quality will be evaluated by neutron Bragg-edge imaging, we would like to investigate the relation between crystal quality and detector performance. This project will involve developing analysis code for Bragg dip signals.