cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2320127-1
title: Investigation of Headgroup Chemistry-Induced Changes on the Structural Evolution of Organic Friction Modifier Self-Assembled Structures

description: The precise mechanism by which organic friction modifiers adsorb to a metal surface and reduce friction and wear remains unclear. Conflicting results exist between the currently accepted theory for lubrication and molecular dynamics simulations. In order to utilise these compounds optimally, this mechanism must be precisely understood, informing the next generation of friction modifiers that drastically improve the lifetimes of engines and significantly reduce fuel emissions. In this experiment, the structure of a range of OFM candidates will be investigated in bulk dodecane by neutron scattering. The compounds we will study are related to Ethomeen 18/12 (E1812), a successful OFM candidate that we have characterised in our previous experiments. We will investigate how changes in headgroup nature affect the self-assembly patterns of OFMs as a function of chemistry type, as well as qualify and quantify the effect of water and acetic acid doping on these aggregates. This work will exploit the use of SANS and deuteration to understand and characterise larger-scale structural evolution, to be compared to that of E1812.
DOI: 10.3535/l8e-exv-t1h
title: Poa ursina Velen.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310013-2
title: Structure-related functional changes taking place in the lactose-maltodextrin system – the impact of maltodextrin and hydration

description: Following our successful experimental campaign on the glass transition in rice pasta, we propose to employ the incident neutron energy-dependent transmission and high-resolution neutron diffraction on Vesuvio to investigate the structural changes related to the glass transition and crystallisation in the lactose-maltodextrin system. The glass transition, anticipated at ca. 40 - 60C, should manifest itself as a systematic change in the sample scattering power defined by the asymptotic sample transmission correlated with a concomitant change in the level of the incoherent background visible in the sample powder diffraction pattern. The crystallisation expected from our pre-existing DSC measurements at ca. 120C should be visible in the diffraction patterns as Bragg peaks and, in the sample transmission, as Bragg edges.
DOI: 10.5286/isis.e.rb2320053
title: Understanding the Nature of Magnetic Transitions in Y2CuZnMn4O12 and Differences with Other Y2M1M2Mn4O12

description: A special class of perovskite materials with the general composition of A2A‘A‘‘B4O12, called A-site columnar-ordered quadruple perovskites, where A‘ is a site with a square-planar coordination and A‘‘ is a site with a tetrahedral coordination, has recently been rapidly developed. The presence of 3d-5d transition metals at three sites – A’, A‘‘, and B – with original columnar-type arrangements of A cations may lead to new functionalizes because of unusual exchange pathways not seen in other perovskites. We have already investigated using neutron diffraction the following members of this family: Y2MnMnMn4O12 (with reduced ordered moments), Y2MnGaMn4O12 (with spin-glass magnetic properties), Y2CuMnMn4O12 (with three ferrimagnetic at 175, 115, and 17 K and two spin-reorientation transitions (115 and 17 K)), Y2CuGaMn4O12 (with one ferrimagnetic transition at 115 K). Depending on the composition different magnetic ground states and a different number of magnetic transitions are realized. We recently prepared a new member of this family, Y2CuZnMn4O12, which shows different magnetic properties in comparison with other members. Information on Y2CuZnMn4O12 will allow us to unravel the microscopic physics at play across the whole series of Y2M1M2Mn4O12.
DOI: 10.3535/1rb-hj9-eyc
title: Plantago squarrosa Murray

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/8xb-aj8-bay
title: Crocodilium pumilio (L.) N. Garcia & Susanna

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310013
title: Structure-related functional changes taking place in the lactose-maltodextrin system – the impact of maltodextrin and hydration

description: Following our successful experimental campaign on the glass transition in rice pasta, we propose to employ the incident neutron energy-dependent transmission and high-resolution neutron diffraction on Vesuvio to investigate the structural changes related to the glass transition and crystallisation in the lactose-maltodextrin system. The glass transition, anticipated at ca. 40 - 60C, should manifest itself as a systematic change in the sample scattering power defined by the asymptotic sample transmission correlated with a concomitant change in the level of the incoherent background visible in the sample powder diffraction pattern. The crystallisation expected from our pre-existing DSC measurements at ca. 120C should be visible in the diffraction patterns as Bragg peaks and, in the sample transmission, as Bragg edges.
DOI: 10.5286/isis.e.rb2310179
title: Probe the magnetic ground state and quantum phase transition in a novel triangular-lattice dipolar antiferromagnet KBaGd(BO3)2

description: Triangular-lattice antiferromagnets (TLAF) serve as a fertile playground for the exploration of exotic quantum states with the help of geometrical frustration, for example, possible quantum spin liquid (QSL). Although the realization of QSL in real materials is still controversial, researchers have already benefited from the TLAFs for their large magnetocaloric effect due to the huge frustration-induced low-temperature magnetic entropy. KBaGd(BO3)2 (KBGB) with the S=7/2 Gd3+ ions forming a perfect triangular lattice is expected to offer a much larger entropy change upon cooling and accordingly a pronounced magnetocaloric effect, thus holding great potential in the area of ultra-low-temperature magnetic refrigeration. This is already well confirmed in our magnetocaloric measurement on single-crystal samples of KBGB. Starting from an initial environmental temperature of 2 K, it reaches an extremely low temperature of around 90 mK by demagnetization using a field of 6 T. The magnetic ground state of KBGB, however, is largely unknown. In addition, a field-induced quantum phase transition (QPT) is observed around Hc = 0.77 T in the magnetocaloric measurements for a field applied along the c axis (H//c). Here we propose to perform zero-field (ZF) and longitudinal-field (LF) μSR measurements on KBGB, to figure out its magnetic ground state and the nature of the QPT, which is of great importance for understanding its extraordinary performance in the magnetic refrigeration.
DOI: 10.5286/isis.e.rb2310179-1
title: Probe the magnetic ground state and quantum phase transition in a novel triangular-lattice dipolar antiferromagnet KBaGd(BO3)2

description: Triangular-lattice antiferromagnets (TLAF) serve as a fertile playground for the exploration of exotic quantum states with the help of geometrical frustration, for example, possible quantum spin liquid (QSL). Although the realization of QSL in real materials is still controversial, researchers have already benefited from the TLAFs for their large magnetocaloric effect due to the huge frustration-induced low-temperature magnetic entropy. KBaGd(BO3)2 (KBGB) with the S=7/2 Gd3+ ions forming a perfect triangular lattice is expected to offer a much larger entropy change upon cooling and accordingly a pronounced magnetocaloric effect, thus holding great potential in the area of ultra-low-temperature magnetic refrigeration. This is already well confirmed in our magnetocaloric measurement on single-crystal samples of KBGB. Starting from an initial environmental temperature of 2 K, it reaches an extremely low temperature of around 90 mK by demagnetization using a field of 6 T. The magnetic ground state of KBGB, however, is largely unknown. In addition, a field-induced quantum phase transition (QPT) is observed around Hc = 0.77 T in the magnetocaloric measurements for a field applied along the c axis (H//c). Here we propose to perform zero-field (ZF) and longitudinal-field (LF) μSR measurements on KBGB, to figure out its magnetic ground state and the nature of the QPT, which is of great importance for understanding its extraordinary performance in the magnetic refrigeration.
DOI: 10.3535/85q-wed-rlr
title: Spodiopogon pogonanthus (Boiss. & Balansa) Boiss.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/dbe-wm5-lqt
title: Quercus coccifera L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310566
title: Investigation of intergranular stresses for validation of a novel multi-scale modelling framework

description: In nuclear power plants complex thermomechanical loading will occur leading to damage of critical components. Finite element modelling is conventionally used and employs empirically based continuum models to underpin integrity and lifetime assessments. Laws such as these have a longstanding pedigree, they are not based on the underlying physical behaviour of the component or structure. Recent research at Bristol has focussed on developing a multi-scale numerical framework to model problems such as these. A meso-scale, physically motivated model at the grain level is used to capture key material behaviour, which is then linked to a more conventional continuum model. This permits the modelling of larger, realistic plant components. This study aims to validate our multiscale modelling framework and provide confidence to apply it to more complex cases. We propose the measurement of notched specimens to study intergranular stresses upon multiaxial loading of 316H austenitic stainless steel. Evolution of these intergranular stresses during displacement controlled dwell will also be investigated. Therefore, this study aims to measure the elastic lattice strain at multiple positions in notched specimens of different acuities under thermomechanical loads. Additionally, the results obtained will also prove useful in exploring the evolution of these intergranular stresses during time-dependent plastic deformation.
DOI: 10.5286/isis.e.rb2310566-1
title: Investigation of intergranular stresses for validation of a novel multi-scale modelling framework

description: In nuclear power plants complex thermomechanical loading will occur leading to damage of critical components. Finite element modelling is conventionally used and employs empirically based continuum models to underpin integrity and lifetime assessments. Laws such as these have a longstanding pedigree, they are not based on the underlying physical behaviour of the component or structure. Recent research at Bristol has focussed on developing a multi-scale numerical framework to model problems such as these. A meso-scale, physically motivated model at the grain level is used to capture key material behaviour, which is then linked to a more conventional continuum model. This permits the modelling of larger, realistic plant components. This study aims to validate our multiscale modelling framework and provide confidence to apply it to more complex cases. We propose the measurement of notched specimens to study intergranular stresses upon multiaxial loading of 316H austenitic stainless steel. Evolution of these intergranular stresses during displacement controlled dwell will also be investigated. Therefore, this study aims to measure the elastic lattice strain at multiple positions in notched specimens of different acuities under thermomechanical loads. Additionally, the results obtained will also prove useful in exploring the evolution of these intergranular stresses during time-dependent plastic deformation.
DOI: 10.5286/isis.e.rb2390153-1
title: Tungsten tetrachloride
DOI: 10.3535/fwk-yvk-883
title: Spodiopogon pogonanthus (Boiss. & Balansa) Boiss.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2220429
title: Benchmarking Anharmonic ab-initio Phonon Calculations
DOI: 10.5286/isis.e.rb2220429-1
title: Benchmarking Anharmonic ab-initio Phonon Calculations
DOI: 10.5286/isis.e.rb2220654-1
title: Operando Ionic Diffusion Measurements of High Capacity Cathode Material LiNiO2
DOI: 10.3535/7cq-pyk-kbr
title: Delphinium tenuissimum Sm.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/xvk-653-8kx
title: Rumex bucephalophorus L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2220654
title: Operando Ionic Diffusion Measurements of High Capacity Cathode Material LiNiO2
DOI: 10.5286/isis.e.rb2310571
title: Exploration of crystal field level scheme of Er2Zr2O7 and Ho2Zr2O7

description: The structural, magnetic, and thermodynamic properties of Kramers and non-Kramers ion-based Er2Zr2O7 and Ho2Zr2O7 systems were studied by X-ray, magnetization, and heat capacity measurements. The structural studies confirm the formation of chemically disordered phases in both compounds.The reduced value of saturation magnetization to half of the free ion value shows strong Ising anisotropy in Ho2Zr2O7. Besides, that there is no magnetic ordering, the heat capacity shows a correlation peak at 1 K, and Ho2Zr2O7 exhibits a finite residual entropy. The true ground state and origin of the unusual magnetic states are still unclear. Also, the details of the crystal field excitations on these materials have not been explored yet. We propose to carry out inelastic neutron scattering measurements of CEF excitations on these less explored materials at high count-rate chopper spectrometer Merlin. We have prepared at least 5 g of powder for this measurement. We request 2 days of measurement time.
DOI: 10.5286/isis.e.rb2310571-1
title: Exploration of crystal field level scheme of Er2Zr2O7 and Ho2Zr2O7

description: The structural, magnetic, and thermodynamic properties of Kramers and non-Kramers ion-based Er2Zr2O7 and Ho2Zr2O7 systems were studied by X-ray, magnetization, and heat capacity measurements. The structural studies confirm the formation of chemically disordered phases in both compounds.The reduced value of saturation magnetization to half of the free ion value shows strong Ising anisotropy in Ho2Zr2O7. Besides, that there is no magnetic ordering, the heat capacity shows a correlation peak at 1 K, and Ho2Zr2O7 exhibits a finite residual entropy. The true ground state and origin of the unusual magnetic states are still unclear. Also, the details of the crystal field excitations on these materials have not been explored yet. We propose to carry out inelastic neutron scattering measurements of CEF excitations on these less explored materials at high count-rate chopper spectrometer Merlin. We have prepared at least 5 g of powder for this measurement. We request 2 days of measurement time.
DOI: 10.3535/gqb-7vw-0jj
title: Orchis militaris L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2300011
title: Induced Local Order in Fe62Ni

description: One day of ISIS Polaris beamtime is requested to examine atomic superlattice order in isotopically tailored Fe62Ni and Fe62Ni(Ti); this order was developed using specialized processing protocols. While already verified by Mössbauer spectroscopy and suggested by previous neutron diffraction, the data are not perfectly convincing for high-impact dissemination. Ordered FeNi (“tetrataenite”) can store large magnetic energy by virtue of its superlattice structure. This crystallographic feature develops in Nature over billions of years and induces a strong magnetocrystalline anisotropy that is not found in the disordered alloy counterpart. Accelerating order in FeNi will foster sustainable, critical-element-free strong permanent magnets that will be transformational for sustainable, green energy applications and geopolitically influenced supply chains. These samples have been synthesized specifically for neutron diffraction studies: the 62Ni isotope furnishes a large and negative neutron scattering cross section, greatly amplifying FeNi superlattice diffraction peaks to permit clear identification of order. With the Polaris data we aim to confirm the existence of processing-induced atomic order and to establish its spatial extent. A positive result will motivate accelerated development of the processing/manufacturing approach. Polaris’ significantly higher neutron flux will facilitate collection of high-quality, high-q data from the unavoidably small mass of these samples.
DOI: 10.5286/isis.e.rb2300011-1
title: Induced Local Order in Fe62Ni

description: One day of ISIS Polaris beamtime is requested to examine atomic superlattice order in isotopically tailored Fe62Ni and Fe62Ni(Ti); this order was developed using specialized processing protocols. While already verified by Mössbauer spectroscopy and suggested by previous neutron diffraction, the data are not perfectly convincing for high-impact dissemination. Ordered FeNi (“tetrataenite”) can store large magnetic energy by virtue of its superlattice structure. This crystallographic feature develops in Nature over billions of years and induces a strong magnetocrystalline anisotropy that is not found in the disordered alloy counterpart. Accelerating order in FeNi will foster sustainable, critical-element-free strong permanent magnets that will be transformational for sustainable, green energy applications and geopolitically influenced supply chains. These samples have been synthesized specifically for neutron diffraction studies: the 62Ni isotope furnishes a large and negative neutron scattering cross section, greatly amplifying FeNi superlattice diffraction peaks to permit clear identification of order. With the Polaris data we aim to confirm the existence of processing-induced atomic order and to establish its spatial extent. A positive result will motivate accelerated development of the processing/manufacturing approach. Polaris’ significantly higher neutron flux will facilitate collection of high-quality, high-q data from the unavoidably small mass of these samples.
DOI: 10.3535/0eh-pmb-gym
title: Malaxis monophyllos (L.) Sw.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/gvd-f92-a6r
title: Delphinium tenuissimum Sm.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310148
title: High-Pressure Studies of Pentaerythritol Tetranitrate (PETN)

description: This proposal seeks to use powder neutron diffraction to explore the high-pressure structural behaviour of PETN (pentaerythritol tetranitrate), a crystalline material that is extensively used as an ingredient in many high explosive formulations such as Semtex. It has attracted considerable scientific attention due to its anisotropic sensitivity to shock-wave initiation. The study aims to determine the crystal structures of two high-pressure phases, PETN-III and PETN-IV, which have been previously identified at pressures above 8.5 GPa, but which have not been fully characterised. Determination of these structures will provide insight into the observed anisotropic sensitivity of PETN to shock-wave initiation. The results will also enable computational studies to explore the sensitivities of the different polymorphs of PETN towards initiation by shock and impact using a recently developed vibrational up-pumping model. These studies will therefore improve our understanding of the factors that influence the sensitivity to energetic materials to initiation by shock and impact, thereby enabling the subsequent design of new, safer energetic materials that are less prone to accidental initiation during manufacture, storage, and transport. The experiment will also provide excellent training in high-pressure neutron diffraction for a PhD student appointed as an ISIS Facility Development Studentship (“Energetic Materials at Extreme Conditions”).
DOI: 10.5286/isis.e.rb2310148-2
title: High-Pressure Studies of Pentaerythritol Tetranitrate (PETN)

description: This proposal seeks to use powder neutron diffraction to explore the high-pressure structural behaviour of PETN (pentaerythritol tetranitrate), a crystalline material that is extensively used as an ingredient in many high explosive formulations such as Semtex. It has attracted considerable scientific attention due to its anisotropic sensitivity to shock-wave initiation. The study aims to determine the crystal structures of two high-pressure phases, PETN-III and PETN-IV, which have been previously identified at pressures above 8.5 GPa, but which have not been fully characterised. Determination of these structures will provide insight into the observed anisotropic sensitivity of PETN to shock-wave initiation. The results will also enable computational studies to explore the sensitivities of the different polymorphs of PETN towards initiation by shock and impact using a recently developed vibrational up-pumping model. These studies will therefore improve our understanding of the factors that influence the sensitivity to energetic materials to initiation by shock and impact, thereby enabling the subsequent design of new, safer energetic materials that are less prone to accidental initiation during manufacture, storage, and transport. The experiment will also provide excellent training in high-pressure neutron diffraction for a PhD student appointed as an ISIS Facility Development Studentship (“Energetic Materials at Extreme Conditions”).
DOI: 10.5286/isis.e.rb2320252-1
title: The nature of spin correlations in the novel triangular lattice antiferromagnet ErTa7O19

description: Rare-earth (RE) based geometrically frustrated magnets represent a promising avenue in the search of enigmatic quantum spin liquids (QSLs). Our previous study has identified a novel family of RE heptatantalates RETa7O19, where in the Nd case strong Ising anisotropy on the triangular lattice leads to a QSL state. As the nature of the RE ions can strongly influence the magnetic anisotropy we initiated a study of isostructural ErTa7O19 with twice stronger magnetic interactions. Recent neutron diffraction measurements done on the WISH instrument revealed sizable magnetic diffuse scattering as a signature of short-range spin correlations. Here we propose a high-resolution inelastic neutron scattering study on the LET instrument to determine whether the spin correlations are static or dynamical.
DOI: 10.3535/h26-c6x-6z0
title: Hammarbya paludosa (L.) Kuntze

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/vcj-qmk-apg
title: Orchis militaris L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.