cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1610170
title: Unraveling the crystal structure of cuprice, CuOH×H2O GEM

description: Long-term nuclear waste repository strategies in Europe include the developing of safe multi-barrier isolation of spent nuclear fuel. One of the considered schemes is the sealing of nuclear waste into Cu canisters that are then stored in bedrock. Assuring the stability of Cu in a radioactive environment  specifically, exposure to ground water  requires an understanding of the processes happening at the Cuwater interface under radiation and knowledge about compounds that Cu forms with O and H. CuOH is a by-product of the radiation-induced degradation of Cu in water. It is one of the less studied Cu(I) compounds, there is no information about its structure. Neutron diffraction experiments at ISIS will help to determine the positions of light elements and solve the structure of CuOH, and thus help our understanding of the process of radiation-induced degradation of Cu in water.
DOI: 10.5286/isis.e.rb1610207
title: PVT equation of state of D2O ice V

description: The high-pressure forms of solid water, ice V, is the equilibrium phase in contact with liquid water at pressures between 3.5 - 5.5 kbar. Consequently, the properties are important to calculating the volume changes caused by freezing of subsurface oceans inside icy planetary bodies and the buoyancy of icy volcanic melts. In a study carried out on OSIRIS in 2015, we were able to make a few measurements within the ice V stability field and more extensive studies on decompression at 95 K to ambient pressure.We now require a grid of measurements in the stability field of ice V in order to fit a complete pressure- and temperature-dependent model of the material's behaviour.
DOI: 10.5286/isis.e.rb1610371
title: Excitation spectrum of the quantum critical S=1/2 ladder material Ba2CuTeO6

description: Ba2CuTeO6 is a recently discovered S=1/2 spin ladder system containing Cu2+ ladders. Our experiments indicate that it is extremely close to the theoretically predicted quantum critical point (QCP) for the coupled spin ladder system. Magnetic susceptibility data shows that Ba2CuTeO6 displays ideal ladder behaviour down approximately 25 K. Below 25 K the behaviour deviates from that of a ladder and a cusp is seen at 16 K. NMR, specific heat and neutron diffraction do not detect any long-range ordering in the system suggesting the cusp is a sign of marginal ordering. Along with signs of unquenched excess entropy at low temperature from specific heat this indicates proximity to the QCP . In this proposal we plan to investigate the spin excitations in Ba2CuTeO6 over their full band width, establish signatures of quantum criticality in the dispersion and search for the presence of a spin gap
DOI: 10.5286/isis.e.rb1620079
title: Can we use the H-H stretch of adsorbed dihydrogen to characterise materials?

description: The use of the J 0-to-1 rotational transition of dihydrogen has been extensively used to characterise the state if hydrogen in and on materials. The disadvantage of studying the rotational transition is that it is very difficult to model. These difficulties could be reduced by studying the fundamental stretch vibration at 4161 cm-1, because the calculation is now a conventional ab initio lattice dynamics problem, which are tractable with CASTEP. It is proposed to study the iron-containing metal organic framework material Fe-BTC using both the HH stretch at ~4100 cm-1 and the J 0-to-1 rotational line at 120 cm-1. Parahydrogen will be used to both simplify the spectra and increase the signal.
DOI: 10.5286/isis.e.rb1620098
title: Structural Changes through the Semiconductor to Metal Transition in Cu2ZnGeSe4

description: We wish to collect powder neutron diffraction data as a function of temperature to investigate structural changes through a phase transition in the parent thermoelectric phase Cu2ZnGeSe4. DSC data indicate a phase transition occurs at ca 450 K, which NMR data suggest is associated with a change in the number of copper sites. Significant changes are observed in electrical transport properties in the temperature range 400 &lt; T/K &lt; 500, which appear to indicate a change from semiconducting to metallic behaviour. We wish to exploit the contrast between Cu and Zn that is afforded by neutrons to investigate the evolution of structure, including changes in cation ordering, of the room temperature ordered stannite derivative of zinc blende through the semiconductor to metal transition and the transformation to a wurtzite-related structure at higher temperatures.
DOI: 10.5286/isis.e.rb1620198
title: Mechanical Behaviour of a Dual Phase High Manganese Steel

description: A newly developed dual phase high manganese steel has the potential to exceed the mechanical properties of many current state of the art advanced high strength automotive and armour steels. This is due to the alloy exhibiting high strength alongside excellent ductility which is provided by the interplay between slip and twinning in the constituent phases, i.e. the mechanisms that govern how the material deforms. Here we propose to investigate the mechanical behaviour of this alloy during deformation to understand the response of the constituent phases during deformation, as part of a studying exploring the development of these alloys.
DOI: 10.5286/isis.e.rb1620199
title: Characterisation of Quenching- and Machining-Induced Residual Stresses in Al 7075

description: The key objectives of this experiment are to obtain residual stress to provide an understanding of the evolution of residual stress as a result of quenching and machining. Furthermore to understand the variation of residual stress along the length of the components whilst also comparing residual stress states in the forged and machined geometries to deduce the effects of machining on residual stress redistribution. Geometry effects will also be investigated, such as the tapering of sections and residual stress relaxation along the length of a beam. Additionally validation of previous measurements using other techniques will also be facilitated, ultimately providing invaluable data for future design and implementation of such components in the aerospace industry.
DOI: 10.5286/isis.e.rb1620276
title: Study of Phonon Anomalies in La and Mn Co-Doped SrTiO3

description: Thermoelectric device is one of the key devices for the sustainable energy technology. Although semiconductor-based devices are widely used, they sometimes contain toxic, volatile, or rare elements. Very recently, we succeeded in reducing the thermal conductivity at room temperature substantially in a SrTiO3-based material by element substitutions, which makes this material a promising candidate of an n-type oxide thermoelectric device free from the above mentioned problems. This proposal is to measure phonons in this material by inelastic neutron scattering to find anomalies related with the reduction of thermal conductivity and elucidate its origin. We have already obtained a clue with powder samples, and in this proposal we shall obtain further convincing data with a single crystal sample.
DOI: 10.5286/isis.e.rb1620291
title: Intercalation of Ciprofloxacin into Lithium - Fluorohectorite at acid and basic pH.

description: Using quasielastic neutron scattering (QENS) we will investigate the intercalation of Ciprofloxacin (CIPRO) into the synthetic clay Lithium  Fluorohectorite (LiFh) to understand how the pH of the solution during the drug intercalation influences the process. X-ray experiments performed at room indicated that the drug intercalation is strongly related to the pH. In addition, preliminary inelastic neutron scattering results are indicating that the drug intercalation process is changing the water/clay interactions. Using the backscattering spectrometer IRIS we aim to verify how the local dynamics as well as the local environment of the drug molecule is modified when varying the preparation conditions. To achieve our goal we propose to measure the quasielastic spectra at 100 K, 200 K and room temperature of CIPRO, pure LiFh and CIPRO intercalated into LiFh, prepared at acid and basic pH.
DOI: 10.5286/isis.e.rb1620333
title: In-situ Observation of Strain Evolution of Hydrogen Pre-charge Super Duplex Stainless Steel during Tensile Loading

description: Mechanical properties of metals can be largely degraded by the present of solute hydrogen, and this phenomenon is referred as hydrogen embrittlement. This phenomenon has been studied more than a century, however, its nature is still unclear. The main aim of this experiment is to analysis the strain evolution of the super duplex stainless steel with different dislocation density during tensile loading. Neutron diffraction spectrum can be collected and analysed to relate the width of the peak with the dislocation density. It is hoped that the outcome of this experiment will provide an insight into the hydrogen embrittlement in duplex stainless steel under in-service condition.
DOI: 10.5286/isis.e.rb1620395
title: Effects of diffusional hydrogen concentration on elastoplastic deformation behaviors of ultrahigh strength steels

description: The hydrogen embrittlement mechanism is one of long-term research topics of ultrahigh strength steels involving the microstructure optimization control. It is valuable to clarify what happens to the crystallographic lattice and the local crystal orientation just before brittle fracture during delayed loading, and why the brittle fracture stress decreases with the increment of diffusional hydrogen concentration. Our preliminary study of high strength steel (RB1120277) charged with 8ppm diffusional hydrogen and then coated with Zn protection film suggested that the neutron diffraction is feasible to be applied to hydrogen embrittlement study. Here, an experiment is planned to clarify the influence of diffusional hydrogen charging on the elastoplastic deformation behaviors, attempting to clarify such hydrogen induced brittle fracture phenomenon at high hydrogen concentration.
DOI: 10.5286/isis.e.rb1710042
title: fac-tris[2-phenylpyridinato-C2,N]iridium(III)

description: fac-tris[2-phenylpyridinato-C2,N]iridium(III) (tris-(2-phenylpyridine) iridium, [Ir(ppy)3]), is a heavy metal complex that is the most frequently used precursor molecule for the synthesis of electro-phosphorescent materials, which are used in organic light emitting diodes. The material is highly topical: a Web of Science search produces over 800 hits, all from within the last 10 years. In the present proposal, time is requested to record simultaneous INS and Raman spectra of 2-phenylpyridine and Ir(ppy)3. The data will be analysed with the aid of CASTEP calculations. The free ligand is straightforward to measure, however, this experiment is made challenging by the large absorption cross section of the iridium complex: 425 barn.
DOI: 10.5286/isis.e.rb1710045
title: Fine structure of a confined quantum translator-rotator probed with high-resolution: H2O@C60

description: Highly innovative molecular surgery techniques have been developed in recent years to synthesise endofullerenes in which the molecular cage of C60 completely encloses and entraps a quantum rotor such as H2, H2O or HF. The physical entrapment provides a nanolaboratory environment in which to study the isolated quantum rotor and to exploit its physical properties. There is much topical interest in the profound quantum nature of the entrapped species and this INS proposal forms part of a multi-disciplinary international collaboration devoted to endofullerenes. In this proposal we seek to answer some important research questions about the fine-structure of the INS spectrum of H2O@C60, probing for the first time the coupling of translational and rotational angular momentum of entrapped water molecules, both ortho- and para- spin-isomers.
DOI: 10.5286/isis.e.rb1710092
title: Phonon scattering and the thermal conductivity of zinc oxide

description: Understanding the thermal conductivity of zinc oxide is of central importance in assessing its potential for a wide variety of applications in optoelectronics, power electronics and thermoelectric devices. Our inelastic neutron scattering studies of powder samples on the MARI spectrometer indicate the importance of phonon scattering and anharmonicity. We now propose to study the energy line shapes of the phonons by single-crystal inelastic neutron scattering using the LET spectrometer. We shall separate the contributions to the scattering from static defects and phonon-phonon scattering. Our results will be compared with first-principles density-functional theory. We expect to obtain a deeper understanding of anharmonicity in general, and the temperature dependence of the thermal conductivity of this technologically important material in particular.
DOI: 10.5286/isis.e.rb1710103
title: Low dimensional magnetism from metal-halide hydrogen bond motifs

description: We will examine the impact of metal-halide hydrogen bond motifs and their ability to provide low-dimensional superexchange pathways. Specifically, we wish to investigate two new compounds which show low-dimensional physics and should allow insights into attempts to realize quantum spin liquids in a controlled manner. The  first of the two novel systems is based on antiferromagnetically coupled spin dimers. Unlike a previous case we investigated, the new system, Cu(H2O)5VOF4, appears to be based on interacting dimers composed of unlike spin 1/2 moments which have a non-centrosymmetric arrangement. The second system, CuCl2(urea)2, is based on bibridged antiferromagnetically coupled one-dimensional chains. We will investigate the nature of the magnetic state promoted by these unusual structures to see whether they represent routes to promoting spin liquid behaviour.
DOI: 10.3886/e109149v1-11102
title: Women at Work: Sexual Harassment

description: Over the last two years, awareness about the sexual mistreatment
of women has stunned the world. According to analysis by the New York Times,
the defeat of Hilary Clinton and election of Donald Trump spurred a women’s
movement in the US that began in November of 2016 and resulted in protests
across the country, including the largest single-day protest in history on
January 21, 2017. Later that year, the #MeToo movement (starting in October
2017) and subsequent #TimesUp movement (starting in January 2018) galvanized women
to unite against sexual assault and sexual harassment, which has become the
hallmark of the current women’s movement. But has anything changed over this
time period in regard to the sexual harassment of women? We examine data from
over 500 women at two points in time (September 2016 and September 2018) and
found reduced levels of the most egregious forms of sexual harassment (unwanted
sexual attention and sexual coercion) but increased levels of gender harassment
in 2018 compared to data collected in 2016. More importantly, sexual harassment
had a weaker relationship with women’s negative self-views (lower self-esteem,
higher self-doubt) in 2018 compared to 2016. Qualitative interviews collected from
women in the fall of 2016 and in the fall of 2018 from the same women, support
the quantitative data. They suggest that the decrease in the more egregious
forms of sexual harassment is due to the increased scrutiny on the topic and
the increase in gender harassment is the result of backlash against women. The
interviewees also suggest that the diminished relationship between sexual
harassment and negative self-views was the result of reduced
shame and increased support and empowerment.
DOI: 10.5281/zenodo.2204594
title: Data supplementing the article "Benthic diatom communities in an Alpine river impacted by waste water treatment effluents as revealed using DNA metabarcoding" , submitted to Frontiers in Microbiology

description: These data supplement the article"Benthic diatom communities in an Alpine river impacted by waste water treatment effluents as revealed using DNA metabarcoding" submitted to Frontiers in Microbiology: 

The directory contains the following files:

<strong>64 PGM sequencing files (raw data, fastq files) </strong>- one file is provided for each sample by the sequencing platform with demultiplexed DNA reads (raw data prior any bioinformatics treatments).

<strong>Sample_Names.xlsx</strong> - contains the information relative to the 64 samples including: the ID used in Mothur analyses (corresponding to the name of the fastq files), the sample name and the raw reads number for each sample.
DOI: 10.5281/zenodo.2204595
title: Data supplementing the article "Benthic diatom communities in an Alpine river impacted by waste water treatment effluents as revealed using DNA metabarcoding" , submitted to Frontiers in Microbiology

description: These data supplement the article"Benthic diatom communities in an Alpine river impacted by waste water treatment effluents as revealed using DNA metabarcoding" submitted to Frontiers in Microbiology: 

The directory contains the following files:

<strong>64 PGM sequencing files (raw data, fastq files) </strong>- one file is provided for each sample by the sequencing platform with demultiplexed DNA reads (raw data prior any bioinformatics treatments).

<strong>Sample_Names.xlsx</strong> - contains the information relative to the 64 samples including: the ID used in Mothur analyses (corresponding to the name of the fastq files), the sample name and the raw reads number for each sample.
DOI: 10.5286/isis.e.rb1510169
title: Investigating the effect of magnetic impurities on P3HT ALC resonances.

description: Previous work on the polymer RR-P3HT has found that the ALC resonance collapses at 100K to ~80% of the 300K ALC magnitude, this is much larger than the decrease seen for small molecules and the polymers PTAA and P3OT (10K ALC ~50-60% of the 300K ALC). Initially it was thought that this large decrease was due to the formation of delocalised bands in P3HT. Further work has found the presence of magnetic impurities in RR-P3HT, which may also cause the large decrease. Thus we request beamtime to study the polymer RRa-P3HT, which we know does not contain magnetic impurities, and measure the ALCs as a function of temperature for RRa-P3HT and RRa-P3HT+1%Fe or FeO powder. The Fe or FeO powder will be added to mimic the magnetic impurities (ferromagnetic or superparamagnetic) in RR-P3HT, thus if these impurities are causing the collapse, we should measure the large decrease in the ALC magnitude
DOI: 10.5286/isis.e.rb1510188
title: Structural investigation of biodegradable Mg-based bulk metallic glass

description: Mg-Zn-Ca glasses show considerable promise for use as medical implants. Magnesium, zinc and calcium are all elements found within the human body, and the biocompatibility of these glasses has been shown both in vitro and in vivo. Glasses in the Mg-Zn-Ca system have elastic moduli comparable to that of human bone, which minimises stress mismatch for orthopaedic applications. In order to model and predict the behaviour of these materials and potentially optimise these glasses for implantation it is important to have a good understanding of the local structure. We therefore propose to undertake a detailed study of these materials using a combination of neutron and X-ray diffraction and computer modelling including principal component analysis and classical molecular dynamics.
DOI: 10.5286/isis.e.rb1510285
title: Investigating the structure of novel germanium zinc-silicate glass for injectable bone cement applications

description: A range of germanium zinc calcium silicates glasses have recently been developed for use as injectable bone cements. The substitution of GeO2 for SiO2 has been found to increase the working time from 1 to 6 minutes and increase the setting time from 2 to 16 minutes. In order to model and predict the behaviour of these materials and optimise setting and working times it is important to understand the connections between the glass composition, its atomic structure and relevant macroscopic properties such as the surface charge, setting characteristics, and glass degradation rate. We therefore propose to undertake a detailed study of these materials using a combination of neutron and X-ray diffraction and computer modelling.
DOI: 10.5286/isis.e.rb1510319
title: Understanding quantum and classical proton transfer mechanisms in protic ionic liquid ethylammonium nitrate

description: Considerable research efforts have been devoted to polymer electrolyte membranes fuel cells. It has been recently proposed as a promising approach to replace aqueous electrolytes with protic ionic liquids (PILs). The key property of these systems, setting them apart from conventional ionic liquids, is their proton conductivity. A more thorough understanding of proton transfer mechanisms in PILs, including the determination of a relationship between local microscopic dynamics and macroscopic transport properties, is thus crucial to facilitate the design of applications. The aim of this application is to characterize the local proton transfer mechanism both in the classical and in the quantum frame in the prototype PIL ethylammonium nitrate by means of two complementary neutron scattering techniques, i.e Quasi Elastic Neutron Scattering (QENS) and Deep Inelastic Neutron Scattering (DINS).
DOI: 10.5286/isis.e.rb1510444
title: A muSR study of a new isotropic molecule-based spin ladder

description: Progress in the investigation of emergent ground states and novel excitations in condensed matter systems relies on the existence of materials that are well described by simple theoretical models. Spin ladder systems have attracted a lot of interest due to the rich physics behind their simple mathematical description. Here we propose to investigate on a new isotropic molecular 2D quantum Heisenberg spin ladder Cu$_2$(pz)$_{3}$(4-pyridone)$_4$(ClO$_4$)$_4$ with muons. This compound is unique in that it has comparable rung and leg exchange interaction strengths, allowing us to investigate a new regime of ladder behaviour.
DOI: 10.5286/isis.e.rb1510457
title: Superconducting ammonia-rich metal/ammonia intercalates of FeSe

description: The discovery of superconductivity at up to 55 K in a series of iron arsenide and selenide materials has ignited huge interest. These compounds show unique features that are leading to the development of new theories of superconductivity in close proximity to magnetism.  Intercalation of ammonia into FeSe turns it from a 9 K to 43 K superconductor.  We have recently identified an intermediate phase in the intercalation reaction which is richer in ammonia but has a 39 K transition.  In this experiment we plan to use muons to compare how the key parameters (penetration depth, superconducting volume fraction, presence of magnetism) relating to the superconducting state are affected by the intercalation of additional ammonia.
DOI: 10.5286/isis.e.rb1510532
title: Interaction of N2O with Membranes Using µSR

description: Nitrous oxide, N2O, is an inhalant anaesthetic with a long history of use dating back to 1844. It is most commonly used as a light sedative in dentistry, or in child birth and medical emergencies as 50%:50% mixture with oxygen. Despite this long usage the precise mode of action of N2O as a general anaesthetic is not understood. Anaesthetic action is thought to involve specific interactions with protein receptors and yet this seems unlikely for N2O since it will interact only weakly with a protein and must be present at high concentrations. Although changes in membrane dynamics have been discounted as an explanation for anaesthetic action in fact, to date, there are no experimental data on the direct effect of N2O on these dynamics at normal pressures. The aim of the current proposal is thus to investigate whether the dynamics of a phospholipid are modified by the presence of N2O.