cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2000208-1
title: Investigation of Vibronic Excitations in Ce2O3

description: Hybrid modes are often associated with quantum ground states and other novel emergent phenomena. One such hybrid mode, the vibronic mode, is a bound state between a crystal electric field (CEF) and a phonon. These modes, long predicted in systems where lattice vibrations significantly alter the CEF strength at a large moment spin site, are expected to precipitate unique spin-lattice coupling mechanisms. A recent Raman spectroscopy study revealed the emergence of two new modes below a purported antiferromagnetic transition at T=6.2K. These new modes were identified as vibronic excitations, though a thorough investigation of the CEF and phonon spectrum is required to strengthen this claim. For this reason, we seek to use MERLIN to map the evolution of CEF and phonon modes in Ce2O3 at temperatures both above and below the antiferromagnetic transition.
DOI: 10.5286/isis.e.rb2010472
title: Pressure effects on the dynamics of a plastic crystal, adamantane

description: Adamantane was one of the first "plastic" (orientationally disordered) molecular crystals to have its structure studied by QENS in the 1970s and 80s. Recently, such materials have attracted renewed interest because the large entropy change across their order-disorder phase transitions can be exploited in environmentally friendly barocaloric refrigeration. However, the experimental capability to measure a good QENS signal under pressure has only recently been developed. We recently used a new TaV pressure cell on OSIRIS to study a molecular-ionic barocaloric, ammonium sulfate (AS), and here propose to study dynamic disorder in the molecular system adamantane under pressure in the same way. Our results will be the first reported studies of a well known material under pressure, and in comparison with AS will provide two model systems that differ in important physical respects.
DOI: 10.5286/isis.e.rb2010472-1
title: Pressure effects on the dynamics of a plastic crystal, adamantane

description: Adamantane was one of the first "plastic" (orientationally disordered) molecular crystals to have its structure studied by QENS in the 1970s and 80s. Recently, such materials have attracted renewed interest because the large entropy change across their order-disorder phase transitions can be exploited in environmentally friendly barocaloric refrigeration. However, the experimental capability to measure a good QENS signal under pressure has only recently been developed. We recently used a new TaV pressure cell on OSIRIS to study a molecular-ionic barocaloric, ammonium sulfate (AS), and here propose to study dynamic disorder in the molecular system adamantane under pressure in the same way. Our results will be the first reported studies of a well known material under pressure, and in comparison with AS will provide two model systems that differ in important physical respects.
DOI: 10.5286/isis.e.rb2010765
title: Investigating effect of nickel dissolution on anode SEI morphology in lithium ion batteries by NR

description: For future generations of lithium ion batteries to be implemented into electrical vehicles, the lifetime and power densities currently achieved must be improved. One of the most important aspects resulting in a long lifetime is the formation of an effective solid electrolyte interphase (SEI) layer on the graphite anode, while higher power densities are thought to be achieved by using nickel-rich nickel manganese cobalt oxide cathodes such as LiNi0.8Mn0.1Co0.1O2. Although this is a promising cathode material for use in future generations of LIBs,its utilisation is limited by an increased rate of capacity fading during prolonged electrochemical cycling due to dissolution of the transition metal ions. We will use neutron reflectivity and impedance spectroscopy to study the effects of metal dissolution on the formation of the SEI in order to better understand the degradation mechanisms.
DOI: 10.5286/isis.e.rb2010765-1
title: Investigating effect of nickel dissolution on anode SEI morphology in lithium ion batteries by NR

description: For future generations of lithium ion batteries to be implemented into electrical vehicles, the lifetime and power densities currently achieved must be improved. One of the most important aspects resulting in a long lifetime is the formation of an effective solid electrolyte interphase (SEI) layer on the graphite anode, while higher power densities are thought to be achieved by using nickel-rich nickel manganese cobalt oxide cathodes such as LiNi0.8Mn0.1Co0.1O2. Although this is a promising cathode material for use in future generations of LIBs,its utilisation is limited by an increased rate of capacity fading during prolonged electrochemical cycling due to dissolution of the transition metal ions. We will use neutron reflectivity and impedance spectroscopy to study the effects of metal dissolution on the formation of the SEI in order to better understand the degradation mechanisms.
DOI: 10.5286/isis.e.rb1820236-2
title: Linking the solid state and solution thorium aqua structures: A solid state powder neutron diffraction investigation

description: A understanding of the aqueous chemistry of the actinide ions is not as well developed as for transition metals or the lanthanides. Fundamentally important information such as the number of coordinated water molecules is still under debate. This has relied on EXAFS, but this technique cannot give precise coordination numbers. In this work we aim, for the first time, to use neutron diffraction techniques to explicitly locate the coordinated water molecules in three thorium compounds (with bromide, sulfate and chloride ions) of increasing complexity, and understand how these interact with the second coordination shell. In a related submission, we will examine the solution phase structures to gain further information on the structures and stability of these. This information is vital for the storage of spent nuclear fuel either in a geological repository or solution phase processing.
DOI: 10.5286/isis.e.rb1820236-3
title: Linking the solid state and solution thorium aqua structures: A solid state powder neutron diffraction investigation

description: A understanding of the aqueous chemistry of the actinide ions is not as well developed as for transition metals or the lanthanides. Fundamentally important information such as the number of coordinated water molecules is still under debate. This has relied on EXAFS, but this technique cannot give precise coordination numbers. In this work we aim, for the first time, to use neutron diffraction techniques to explicitly locate the coordinated water molecules in three thorium compounds (with bromide, sulfate and chloride ions) of increasing complexity, and understand how these interact with the second coordination shell. In a related submission, we will examine the solution phase structures to gain further information on the structures and stability of these. This information is vital for the storage of spent nuclear fuel either in a geological repository or solution phase processing.
DOI: 10.5286/isis.e.rb1820236-4
title: Linking the solid state and solution thorium aqua structures: A solid state powder neutron diffraction investigation

description: A understanding of the aqueous chemistry of the actinide ions is not as well developed as for transition metals or the lanthanides. Fundamentally important information such as the number of coordinated water molecules is still under debate. This has relied on EXAFS, but this technique cannot give precise coordination numbers. In this work we aim, for the first time, to use neutron diffraction techniques to explicitly locate the coordinated water molecules in three thorium compounds (with bromide, sulfate and chloride ions) of increasing complexity, and understand how these interact with the second coordination shell. In a related submission, we will examine the solution phase structures to gain further information on the structures and stability of these. This information is vital for the storage of spent nuclear fuel either in a geological repository or solution phase processing.
DOI: 10.11583/dtu.14459103
title: Tubulence measurements from the Mt. Tsukuba mast

description: This dataset includes time series of wind speed and wind direction measurements from a 30m masts on Mt. Tsukuba, which belongs to the Tsukuba Research Center, Japan. The period includes more than 2400 hours of measurements, which starts in 2001.Detailed site documentation is available here.<br><br>Public Data (NetCDF format) 1) mttsukub_all.nc2) mttsukub_concurrent.nc<br><br><b>Raw time series</b> each with a duration of 3600 sec, sampled with 5 Hz:<br>3) mttsukub.zip
DOI: 10.5286/isis.e.rb2010712
title: Li+ Diffusion Dynamics in Pure and Doped Na2Li2Ti6O14

description: Na2Li2Ti6O14 (NaLTO) has potential to be developed as an alternative anode material with improved safety, cycling stability, and rate performance. The practical application of the NaLTO anode still need to be studied to understand the diffusion dynamics in NaLTO at different temperatures. Hence, our study with muon technique is aiming to explain Li+ diffusion dynamics in pure, Zr-doped, and (Zr-Al)-co-doped orthorhombic NaLTO, focused in the temperature range of 120 K – 400 K and investigate how the dopants improve the Li+ conductivity of NaLTO. We expect that the Ti-site substitution by Zr4+ ions in Zr-doped NaLTO enhance the Li+ diffusion due to enlargement of its lattice parameter without changing the orthorhombic structure. In case of Al3+ doping in (Zr-Al)-co-doped NaLTO, the Na-site substitution by Al3+ ions can improve the electronic conductivity by electron doping mechanism.
DOI: 10.11583/dtu.14459103.v1
title: Tubulence measurements from the Mt. Tsukuba mast

description: This dataset includes time series of wind speed and wind direction measurements from a 30m masts on Mt. Tsukuba, which belongs to the Tsukuba Research Center, Japan. The period includes more than 2400 hours of measurements, which starts in 2001.Detailed site documentation is available here.<br><br>Public Data (NetCDF format) 1) mttsukub_all.nc2) mttsukub_concurrent.nc<br><br><b>Raw time series</b> each with a duration of 3600 sec, sampled with 5 Hz:<br>3) mttsukub.zip
DOI: 10.5286/isis.e.rb2010712-1
title: Li+ Diffusion Dynamics in Pure and Doped Na2Li2Ti6O14

description: Na2Li2Ti6O14 (NaLTO) has potential to be developed as an alternative anode material with improved safety, cycling stability, and rate performance. The practical application of the NaLTO anode still need to be studied to understand the diffusion dynamics in NaLTO at different temperatures. Hence, our study with muon technique is aiming to explain Li+ diffusion dynamics in pure, Zr-doped, and (Zr-Al)-co-doped orthorhombic NaLTO, focused in the temperature range of 120 K – 400 K and investigate how the dopants improve the Li+ conductivity of NaLTO. We expect that the Ti-site substitution by Zr4+ ions in Zr-doped NaLTO enhance the Li+ diffusion due to enlargement of its lattice parameter without changing the orthorhombic structure. In case of Al3+ doping in (Zr-Al)-co-doped NaLTO, the Na-site substitution by Al3+ ions can improve the electronic conductivity by electron doping mechanism.
DOI: 10.5286/isis.e.rb2010749
title: Effect of Counterion Condensation on Polyelectrolytes at the Air-Water Interface

description: The condensation of counterions on a polyelectrolyte (PE) is a well established phenomenon in aqueous solution and it has important consequences for the properties of PEs in many types of mixture including biological systems. However, very little is known experimentally about its consequences for equilibrium aqueous surfaces. In the case of the air-water interface, there are no experimental results that have been successful and correctly interpreted. This means that there is no sound basis for understanding the surface behavior of mixtures involving a PE as one of the components. We propose to do parallel ST, NR measurements on a perdeuterated sample of NaPSS(MW:~24K) We would regard the experiment as a first stage in trying to elucidate the effect of the dilute-semidilute transition on the surface properties, which requires higher MW or higher concentrations.
DOI: 10.5286/isis.e.rb2010749-1
title: Effect of Counterion Condensation on Polyelectrolytes at the Air-Water Interface

description: The condensation of counterions on a polyelectrolyte (PE) is a well established phenomenon in aqueous solution and it has important consequences for the properties of PEs in many types of mixture including biological systems. However, very little is known experimentally about its consequences for equilibrium aqueous surfaces. In the case of the air-water interface, there are no experimental results that have been successful and correctly interpreted. This means that there is no sound basis for understanding the surface behavior of mixtures involving a PE as one of the components. We propose to do parallel ST, NR measurements on a perdeuterated sample of NaPSS(MW:~24K) We would regard the experiment as a first stage in trying to elucidate the effect of the dilute-semidilute transition on the surface properties, which requires higher MW or higher concentrations.
DOI: 10.5286/isis.e.rb2010749-2
title: Effect of Counterion Condensation on Polyelectrolytes at the Air-Water Interface

description: The condensation of counterions on a polyelectrolyte (PE) is a well established phenomenon in aqueous solution and it has important consequences for the properties of PEs in many types of mixture including biological systems. However, very little is known experimentally about its consequences for equilibrium aqueous surfaces. In the case of the air-water interface, there are no experimental results that have been successful and correctly interpreted. This means that there is no sound basis for understanding the surface behavior of mixtures involving a PE as one of the components. We propose to do parallel ST, NR measurements on a perdeuterated sample of NaPSS(MW:~24K) We would regard the experiment as a first stage in trying to elucidate the effect of the dilute-semidilute transition on the surface properties, which requires higher MW or higher concentrations.
DOI: 10.5286/isis.e.rb2010749-3
title: Effect of Counterion Condensation on Polyelectrolytes at the Air-Water Interface

description: The condensation of counterions on a polyelectrolyte (PE) is a well established phenomenon in aqueous solution and it has important consequences for the properties of PEs in many types of mixture including biological systems. However, very little is known experimentally about its consequences for equilibrium aqueous surfaces. In the case of the air-water interface, there are no experimental results that have been successful and correctly interpreted. This means that there is no sound basis for understanding the surface behavior of mixtures involving a PE as one of the components. We propose to do parallel ST, NR measurements on a perdeuterated sample of NaPSS(MW:~24K) We would regard the experiment as a first stage in trying to elucidate the effect of the dilute-semidilute transition on the surface properties, which requires higher MW or higher concentrations.
DOI: 10.5286/isis.e.rb2000130
title: Muon Studies of Ion Diffusion in Single-Crystal Photovoltaic Materials Under Illumination

description: In recent years, the family of lead halide perovskite materials (e.g. MAPbI3) has attracted substantial interest due to their unique combination of properties and potential solar cell, light emitting diode, and laser applications. One of the issues with these materials is to keep high efficiency during operation i.e. life-time problems. One of the main reasons behind such degradation has been identified as ion-diffusion causing inhomogeneities in the chemical composition, especially at surfaces and interfaces within the device. This proposed project aims to study the true intrinsic Clrorine and Bromine ion diffusion process in high-quality single crystalline samples of MAPbI3 and MAPbBr3 using our own developed muon spin rotation (muSR) technique. We will study the Iodine and Bromide ion diffusion in operando (under light illumination) on these single crystal samples.
DOI: 10.5286/isis.e.rb2000130-1
title: Muon Studies of Ion Diffusion in Single-Crystal Photovoltaic Materials Under Illumination

description: In recent years, the family of lead halide perovskite materials (e.g. MAPbI3) has attracted substantial interest due to their unique combination of properties and potential solar cell, light emitting diode, and laser applications. One of the issues with these materials is to keep high efficiency during operation i.e. life-time problems. One of the main reasons behind such degradation has been identified as ion-diffusion causing inhomogeneities in the chemical composition, especially at surfaces and interfaces within the device. This proposed project aims to study the true intrinsic Clrorine and Bromine ion diffusion process in high-quality single crystalline samples of MAPbI3 and MAPbBr3 using our own developed muon spin rotation (muSR) technique. We will study the Iodine and Bromide ion diffusion in operando (under light illumination) on these single crystal samples.
DOI: 10.5286/isis.e.rb1610194
title: In Situ Crystallisation Study of a High Néel Temperature Layered Ruthenate

description: We will follow the formation of a material as it crystallises fron solution by measuring powder neutron diffraction patterns in intervals of time. This will allow us to quantify the kinetics of material as it forms by measuring the amount of material as a function of time. The material we will study is a recently discovered mixed-metal oxide that has unusual magnetic properties where unpaired electrons remain correlated well above room temperature, and in fact as the material crystallises the pairing of electrons should take place. Our in situ experiment will also allows us to make use of the scattering of neutrons by ordered magnetism so we will see how the magnetic ordere emerges and how this is related to the formation of structural order. This is a unique experiment that could yield fundamental new results concerning magnetic materials.
DOI: 10.5286/isis.e.rb1610194-1
title: In Situ Crystallisation Study of a High Néel Temperature Layered Ruthenate

description: We will follow the formation of a material as it crystallises fron solution by measuring powder neutron diffraction patterns in intervals of time. This will allow us to quantify the kinetics of material as it forms by measuring the amount of material as a function of time. The material we will study is a recently discovered mixed-metal oxide that has unusual magnetic properties where unpaired electrons remain correlated well above room temperature, and in fact as the material crystallises the pairing of electrons should take place. Our in situ experiment will also allows us to make use of the scattering of neutrons by ordered magnetism so we will see how the magnetic ordere emerges and how this is related to the formation of structural order. This is a unique experiment that could yield fundamental new results concerning magnetic materials.
DOI: 10.5286/isis.e.rb1610194-2
title: In Situ Crystallisation Study of a High Néel Temperature Layered Ruthenate

description: We will follow the formation of a material as it crystallises fron solution by measuring powder neutron diffraction patterns in intervals of time. This will allow us to quantify the kinetics of material as it forms by measuring the amount of material as a function of time. The material we will study is a recently discovered mixed-metal oxide that has unusual magnetic properties where unpaired electrons remain correlated well above room temperature, and in fact as the material crystallises the pairing of electrons should take place. Our in situ experiment will also allows us to make use of the scattering of neutrons by ordered magnetism so we will see how the magnetic ordere emerges and how this is related to the formation of structural order. This is a unique experiment that could yield fundamental new results concerning magnetic materials.
DOI: 10.6084/m9.figshare.14494863.v1
title: RobotPathData

description: Collection of successful robot trajectories in random environments
DOI: 10.5286/isis.e.rb2010322
title: A study of the transition from gaslike to liquidlike behaviour expected in supercritical Ar

description: We propose a neutron diffraction study of supercritical fluid Ar at 300 K to accurately measure the Frenkel line transition in this system. The study will be the first where the Frenkel line is characterized using diffraction data to high Q for a spherically symmetric system. It will play a key role in our general understanding of the Frenkel line transition in the supercritical region by adding to the small body of reliable data in the literature on this topic. The study will also provide essential preliminary data for our planned studies of supercritical fluid mixtures.Separately, it allows us to systematically compare the effectiveness of different analysis methods for diffraction data from fluids and amorphous solids, resolving current controversy in this topic.We therefore expect two high quality publications from this beamtime.
DOI: 10.5286/isis.e.rb2010322-1
title: A study of the transition from gaslike to liquidlike behaviour expected in supercritical Ar

description: We propose a neutron diffraction study of supercritical fluid Ar at 300 K to accurately measure the Frenkel line transition in this system. The study will be the first where the Frenkel line is characterized using diffraction data to high Q for a spherically symmetric system. It will play a key role in our general understanding of the Frenkel line transition in the supercritical region by adding to the small body of reliable data in the literature on this topic. The study will also provide essential preliminary data for our planned studies of supercritical fluid mixtures.Separately, it allows us to systematically compare the effectiveness of different analysis methods for diffraction data from fluids and amorphous solids, resolving current controversy in this topic.We therefore expect two high quality publications from this beamtime.
DOI: 10.5286/isis.e.rb2010751
title: Dynamics and local ordering in formamidinium based organic-inorganic hybrid perovskites; A parametric study

description: The interest in organic-inorganic hybrid perovskites has boomed in recent years riding off the back of the recent push beyond the 22% efficiency mark. The novelty of the system hinges upon the inclusion of an organic cation as the “A” unit of the prototypical ABX3 perovskite structure. We wish to study a series of formamidinium (FA) based variants which has received surprisingly little attention, despite initial studies showing a more complex phase behaviour, with a metastable phase at high temperature. We will employ a combined INS and ab initio approach to understand the atomistic dynamics, bonding and local ordering. We seek to explain the observed differences in phase behaviour and dielectric properties at the atomic scale, with the hope of uncovering general design principles to tailor phase behaviour and dynamics.