cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc20tf7j
title: CCDC 1871477: Experimental Crystal Structure Determination

description: Related Article: Yujiao Hou, Haiyan An, Shenzhen Chang, Jie Zhang|2019|Cat.Sci.Tech.|9|2445|doi:10.1039/C9CY00094A
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: 10.5517/ccdc.csd.cc20tf8k
title: CCDC 1871478: Experimental Crystal Structure Determination

description: Related Article: Yujiao Hou, Haiyan An, Shenzhen Chang, Jie Zhang|2019|Cat.Sci.Tech.|9|2445|doi:10.1039/C9CY00094A
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: 10.5517/ccdc.csd.cc20tfbm
title: CCDC 1871480: Experimental Crystal Structure Determination

description: Related Article: Yujiao Hou, Haiyan An, Shenzhen Chang, Jie Zhang|2019|Cat.Sci.Tech.|9|2445|doi:10.1039/C9CY00094A
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: 10.5517/ccdc.csd.cc20wvg7
title: CCDC 1873809: Experimental Crystal Structure Determination

description: Related Article: Dai Zeng, Kun Fan, Lu-Ping Wang, Song-Song Bao, Min Ren, Li-Min Zheng|2019|J.Magn.Magn.Mater.|484|139|doi:10.1016/j.jmmm.2019.03.100
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: 10.5517/ccdc.csd.cc20wvh8
title: CCDC 1873810: Experimental Crystal Structure Determination

description: Related Article: Dai Zeng, Kun Fan, Lu-Ping Wang, Song-Song Bao, Min Ren, Li-Min Zheng|2019|J.Magn.Magn.Mater.|484|139|doi:10.1016/j.jmmm.2019.03.100
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: 10.5517/ccdc.csd.cc20yv50
title: CCDC 1875722: Experimental Crystal Structure Determination

description: Related Article: Rashid Ilmi, Sevgi Kansız, Necmi Dege, Muhammad S. Khan|2019|J.Photochem.Photobiol.A:Chem.|377|268|doi:10.1016/j.jphotochem.2019.03.036
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: 10.5286/isis.e.rb1220277
title: In-situ Neutron Diffraction Studies of the Lithium Ion Battery Cathodes Li2MSiO4 and LiFeSO4F

description: This application focuses on the study of two important lithium ion battery materials. We intend to use our newly developed cell design which allows for the cycling of battery materials with conventional rates and the in situ collection of neutron diffraction patterns. In this proposal we seek to first study the orthosilicate polyanion Li2MSiO4 (M= Fe, Mn and Co), this material  has shown promise as a new candidate for battery materials, however, questions still remain as to the structural changes occurring during cycling particularly during the removal of the a second lithium to achieve the full capacity of this material. We would then like to study the new battery cathode LiFeSO4F which forms two polymorths with distinct electrochemical behavior. Study of this new battery material will add to the fundamental knowledge of the field.
DOI: 10.5286/isis.e.rb1410047
title: Anharmonic Vibrations and Non-Adiabatic Effects in LiH and LiD: A Case study Using Neutron Compton Scattering

description: In solid systems, distortions of the longitudinal nuclear-momentum distributions manifest themselves as departures from the Gaussian Approximation. These can be due to either the non-isotropic and/or non-harmonic nature of nuclear-momentum distributions, and these two effects are not easy to disentangle. As the harmonic Born Oppenheimer approximation (BOA) seems to account very well for crystal vibrations in LiH/ LiD at room temperature, a hypothesis can be put forward that ca. 2-3% of observed deviations compared to first-principles predictions should be mainly caused by collisionally induced non-BOA effects and associated anharmonicities.  To test this hypothesis, LiH/LiD powders will be measured at temperatures T=10-500 K. Monte-Carlo fitting of these data will be used for a detailed comparison with predictions of harmonic and anharmonic ab initio calculations.
DOI: 10.5286/isis.e.rb1510141
title: In-situ studies of alkaline earth nitride deuterides

description: Heavy alkaline earth nitride hydrides (AE2NH, with AE = Ca and Ba) are of interest due to their potential suitability as electrolyte materials in a variety of electrochemical devices. A previous study (RB1410181) used an in-situ temperature-conductivity sample environment developed jointly between ISIS and the University of St Andrews. We propose to perform neutron diffraction experiments on AED2 (AE = Ca, Ba) utilising the conductivity sample environment to initially carry out low-levels of nitridation of each compound via the addition of a small amounts of N2 to the gas atmosphere in order to form single phase AED2-x(Ny), before addition of further N2 to form AE2NH. A combination of the structural data with the thermogravimetric and ionic mobility data will be used to build a complete picture of the structure, conduction mechanisms, exchange mechanism and kinetics for these materials.
DOI: 10.5286/isis.e.rb1510172
title: In-situ Neutron Diffraction Investigation on Creep-Resistant Ferritic Superalloys Strengthened by Hierarchical-Precipitate Structure

description: We have developed a new class of ferritic steels strengthened by hierarchical precipitates (HPs) of Ni2TiAl/NiAl or a single precipitate (SP) Ni2TiAl for applications as steam-turbine materials. These HPs or SP-ferritic steels exhibit significant improvement of the creep resistance at 973 K in terms of the steady state creep rate and creep rupture time. In particular, the HPs-alloy shows superior creep resistance to the SP-alloy. This trend implies the considerable strengthening arising from the L21 precipitate and the HPs structure. The objective of the proposed research is to use the neutron source using Engin-X at ISIS to observe the lattice-misfit, elastic-strain evolution and load transfer between the precipitate(s) and Fe-matrix during in-situ creep and tension at elevated temperatures, which will provide in-depth understanding of the effect of the HP on the creep behaviors.
DOI: 10.5286/isis.e.rb1510411
title: Oxide ion vacancy distribution in A site substituted defect pyrochlores.

description: Electrolytes based on pyrochlores such as Ln2M2O7 (M = Ti, Zr, Hf) have attracted attention due to their relative stability combined with relatively high ionic conductivity at intermediate temperatures, with a view to their use in solid oxide fuel cells. Subvalent substitution of the larger A site cation introduces oxide ion vacancies into the system with a consequent significant increase in oxide ion conductivity. Additionally dielectric permittivity measurements suggest subtle phase transitions at elevated temperatures are enhanced in the substituted systems. A variable temperature total neutron scattering study of oxide vacancy distribution in the system (Nd1-xCax)2Zr2O7-x is proposed, through a combined Reverse Monte Carlo analysis of neutron and X-ray scattering data. Details of the cation distribution will be examined through parallel measurements isotopically enriched 43Ca.
DOI: 10.5286/isis.e.rb1520125
title: Influence of component geometry and scan strategy on the residual stress in Selectively Laser Melted Nickel alloys

description: Unlike casting, Selective Laser Melting (SLM) powder bed system can be applied to build near-netshape components with complex geometries in a short lead time. Recently, SLM process has been applied for building production parts in aerospace and automotive industries. It fabricates components layer by layer by melting metallic powders directly. One concern with SLM of Ni superalloys is the presence of residual stresses, which are higher than the initial yield point of the material. Therefore there is huge interest for investigating the stress distribution of components of a high temperature Ni superalloy made by SLM. Measurements of the stress in a Nozzle Guide Vane will be performed and the results will be compared with a conventionally manufactured rod shaped component (experiment 1410579). Obtained result will be compared with computer modelling.
DOI: 10.5286/isis.e.rb1520153
title: Time reversal symmetry breaking superconductivity in (Pr,La)Pt4Ge12

description: The unconventional filled skutterudite superconductor, PrPt4Ge12(Tc ~ 7.9 K), was recently discovered, for which zero field muon spin relaxation (ZF-MuSR) experiments reveal that timereversal symmetry (TRS) breaking occurs below Tc. The origin of the TRS breaking is not clear. ZF-MuSR experiments in the (Pr,Ce)Pt4Ge12 alloy series reveal that Pr-Pr intersite interactions are important for the broken TRS, but pair-breaking by Cedoping suppresses superconductivity. To shed more light on the TRS breaking superconductivity in PrPt4Ge12, it would be inportant to perform a non-pair-breaking doping study. We propose to use ZF-MuSR to investigate how the TRS-breaking superconductivity of PrPt4Ge12 evolves with La substitution, while Tc of the end compounds PrPt4Ge12 and LaPt4Ge12 are very close.
DOI: 10.5286/isis.e.rb1520245
title: Structural and magnetic characterisation of polar magnetic perovskite-based materials

description: A new generation of low-power high-density information storage would be enabled by the development of ?multiferroic? materials which function at or above room temperature. Such materials are rare, as they require polarisation P to be coupled with spontaneous magnetisation from long-range magnetic ordering M within a single phase material: these properties have antagonistic electronic requirements maing them extremely difficult to couple above room temperature. We are investigating a new approach to combining P and M at high temperatures using octahedral tilt distortions in a layered perovskite to contol structure and magnetism. We aim to characterise a new series of compounds by neutron diffraction so that their physical properties may be optimised on the basis of a detailed understanding of their structures and long-range magnetic ordering.
DOI: 10.5286/isis.e.rb1520465
title: The peculiar hydrogen bonding pattern in crystalline raffinose : a multi-temperature structural study.

description: Raffinose is a trisaccharide with a galactose molecule attached to the glucose side of a sucrose moiety. The high similarity with sucrose implies that the presence of raffinose in the crystallization step of sucrose from beet-sugar molasses can severly hamper the process. To shed some light on the interference of raffinose in the crystallization of sucrose, we propose to study its peculiar hydrogen bonding pattern in the crystal, based only on intermolecular interactions, as a function of temperature. Comparing the hydrogen-bonding features in raffinose to those for sucrose, will provide some hints on the solute-solvent interaction and the action mechanism of raffinose as an impurity in the crystallization of sucrose.
DOI: 10.5286/isis.e.rb1820125
title: In-situ Thermoelectric Measurements of Copper Iron Sulphides

description: Thermoelectric devices are capable of converting thermal energy directly into electrical energy. Large-scale applications of the technology requires materials that are composed of earth-abundant elements. This has led us to investigate synthetic analogues of copper iron sulphide minerals. The structures of Mooihoekite and Talnakhite are related to that of Chalcopyrite, differing in the 3D superstructure produced by ordering of Cu, Fe and vacancies. Physical property data show anomalies in their temperature dependence in the region where DSC data suggest structural transitions occur. We seek to exploit the capabilities of a novel sample cell to carry out an in-situ powder neutron diffraction study to determine the key electrical properties of resistivity and Seebeck coefficient  simultaneously with the collection of structural data through the phase transitions.
DOI: 10.5286/isis.e.rb1910002
title: Tuning a 2D square lattice magnet into the bond-nematic quantum critical region

description: Frustrated square-lattice antiferromagnets with competing interactions are prototypical model systems to study complex magnetic correlations. For the generalised model including ferromagnetic interactions a new bond-nematic phase is predicted by theory. We have been able to synthesize the compound BaCdVO(PO4)2 and recently proved that it lies right on the border of a columnar antiferromagnetic phase with the spin-nematic phase. Theory predicts a low energy excitation mode, accessible by inelastic neutron scattering. Observation of this would be strong evidence for the existence of the long sought bond-nematic region. Here we propose to drive this material right inside the spin-nematic phase by an externally applied magnetic field. Temperatures below TN = 1K and magnetic fields up to Hc = 5 T are required, together with the excellent low-energy intensity and resolution provided by LET.
DOI: 10.5286/isis.e.rb1910003
title: Visualisation of Multi-component Ion Exchange for Oil Recovery

description: Release of oil bound to clay minerals by exchange of bridging cations for non-bridging ones is postulated as a major mechanism for enhanced oil recovery. In this work we propose to directly measure this effect experimentally, and aim to probe what salt concentration allows removal of bridged organic molecules.
DOI: 10.5286/isis.e.rb1910054
title: Doping Effects on Electronic Phase Separation in CaFe3O5

description: Our recent study of CaFe3O5 revealed a remarkable discovery of electronic phase separation, similar to examples widely reported in manganite perovskites. Electronic phase separation is known to be very sensitive to perturbations so we areinvestigating effects of substituting Fe2+ by Co2+ or Mn2+. We have succeeded in preparing CaFe3-xMxO5 (M = Co, Mn) up to x = 0.5. High resolution PND is needed to observe phase separation and magnetic peaks in x = 0.01, 0.05, 0.10, 0.25 and 0.50 samples at 10-500 K. These will initially be screened at to check whether phase segregation has occurred. More time will be devoted to phase separated samples, with unsegregrated samples collected at just a few temperatures to measure magnetostrictive changes. The results will provide key insights into the electronic phase separation of CaFe3O5.
DOI: 10.5286/isis.e.rb1910128
title: Fractionalized spin excitations in a triangular-lattice quantum spin liquid candidate

description: The recently synthesised triangular-lattice rare-earth magnet KErSe2 crystallizes in the similar strucutre as the new quantum spin liquid candidate YbMgGaO4 but with less stie mixing problem. Our magnetic susceptibility and specific heat measurement shows no evidence for long range spin order and indicates KErSe2 a quantum spin liquid candidate. Thus, elucidating the magnetic ground state of KErSe2 will shed more lights on rare earth frustrated magnets. For this experiment we request the beamtime of 6 days on LET.
DOI: 10.5286/isis.e.rb1910157
title: Residual stress measurements in polycrystalline diamond cutters

description: Polycrystalline diamond cutters are ultra-hard tools used for oil and gas drilling. They are produced by sintering diamond particles at High Pressure (5.5+ GPa) and High Temperature (1300+ K). After synthesis, the cutter is returned to room temperature and pressure. The significant mismatches in thermal expansion coefficient and stiffness between the diamond table and the tungsten carbide substrate result in residual stresses. The magnitude and distribution of these residual stresses is believed to impact cutter failure rate in industrial use. We have produced finite element models to estimate these residual stress distributions for different substrate-diamond interface geometries. The proposal is to use neutron diffraction to map strains as a means of confirming the residual stress magnitudes and locations experimentally, and for correlation with impact tests
DOI: 10.5286/isis.e.rb1910280
title: Intermediate length scale dynamics of water

description: We want to investigate the collective dynamics of water at intermediate length scales (below the first structure factor peak and approaching the hydrodynamic range). To reconcile the existing experimental observations, we expect a maximum in the collective time in this region. Since in this Q-regime coherent and incoherent signals from D2O are contributing practically with the same intensity, it is mandatory to use polarisation analysis to disentangle both dynamic structure factors and provide new insight into this virgin territory.
DOI: 10.5286/isis.e.rb1910359
title: Spin dynamics in quasi-2D frustrated triangular lattice S=2 antiferomagnet FeGa2S4

description: We propose to map a vast swathe of Q-E space in four temperature regimes of FeGa2S4 polycrystalline sample on LET. Observation of long- and short-range dynamic spin correlations in this quasi-2D frustrated triangular lattice S=2 antiferromagnet and its temperature evolution will allow to reconcile presently disconnected experimental findings and to distinguish the appropriate theoretical model from a number of the proposed ones.
DOI: 10.5517/ccdc.csd.cc212bvb
title: CCDC 1879091: Experimental Crystal Structure Determination

description: Related Article: Andrea M. Potocny, Justin J. Teesdale, Alize Marangoz, Glenn P. A. Yap, Joel Rosenthal|2019|Inorg.Chem.|58|5042|doi:10.1021/acs.inorgchem.9b00102
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: 10.5517/ccdc.csd.cc212bwc
title: CCDC 1879092: Experimental Crystal Structure Determination

description: Related Article: Andrea M. Potocny, Justin J. Teesdale, Alize Marangoz, Glenn P. A. Yap, Joel Rosenthal|2019|Inorg.Chem.|58|5042|doi:10.1021/acs.inorgchem.9b00102
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: 10.5517/ccdc.csd.cc215bl5
title: CCDC 1881966: Experimental Crystal Structure Determination

description: Related Article: Liang Zhang, Xiangjin Kong, Shuya Liu, Zhiguo Zhao, Qun Yu, Wei Wang, Yao Wang|2019|Org.Lett.|21|2923|doi:10.1021/acs.orglett.9b00983
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: 10.5517/ccdc.csd.cc21lz0n
title: CCDC 1895061: Experimental Crystal Structure Determination

description: Related Article: Steven J. Mansfield, Russell C. Smith, Jonathan R. J. Yong, Olivia L. Garry, Edward A. Anderson|2019|Org.Lett.|21|2918|doi:10.1021/acs.orglett.9b00971
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: 10.5517/ccdc.csd.cc21lz1p
title: CCDC 1895062: Experimental Crystal Structure Determination

description: Related Article: Steven J. Mansfield, Russell C. Smith, Jonathan R. J. Yong, Olivia L. Garry, Edward A. Anderson|2019|Org.Lett.|21|2918|doi:10.1021/acs.orglett.9b00971
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: 10.5517/ccdc.csd.cc21lz2q
title: CCDC 1895063: Experimental Crystal Structure Determination

description: Related Article: Steven J. Mansfield, Russell C. Smith, Jonathan R. J. Yong, Olivia L. Garry, Edward A. Anderson|2019|Org.Lett.|21|2918|doi:10.1021/acs.orglett.9b00971
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: 10.5286/isis.e.rb1520027
title: Chain Length Dependent Diffusion of Room Temperature Ionic Liquid in Bulk and Confined Geometry

description: The proposed research aims to probe the effects of alkyl chain length on the dynamics of a room temperature ionic liquid (RTIL) in bulk and in confinement in nano porous carbon of narrow pore size distribution using Quasi-Elastic Neutron Scattering (QENS). Chain length dependent dynamics of RTIL in bulk and in restricted geometry will be correlated with their inherent conducting capabilities. The results of the purposed research will impact on designing new and promising electrical double layer capacitors using RTILs in mesoporous carbons.