BEGIN:VCALENDAR VERSION:2.0 PRODID:-//CERN//INDICO//EN BEGIN:VEVENT SUMMARY:COMBINING X-RAY AND NEUTRON DIFFRACTION AND MODELLING FOR BETTER U NDERSTANDING ADVANCED MATERIALS DTSTART;VALUE=DATE-TIME:20181119T013000Z DTEND;VALUE=DATE-TIME:20181119T015000Z DTSTAMP;VALUE=DATE-TIME:20260418T032746Z UID:indico-contribution-623-2497@events01.synchrotron.org.au DESCRIPTION:Speakers: Max Avdeev (Australian Nuclear Science and Technolog y Organisation\, Australian Centre for Neutron Scattering)\nMany advanced materials\, such as thermoelectrics\, phosphors for light emitting diodes\ , electrodes and solid electrolytes for batteries\, etc. are difficult obj ects for stand-alone crystal structural analysis based on diffraction tech niques due to intrinsic high disorder of one of the sublattices. Tradition al diffraction data analysis based on atom-centric models with explicitly declared atomic positions is often unstable or unable to fully capture all the details due to correlations between variables. Additional difficultie s arise from the limitations of X-ray diffraction in locating light elemen ts and distinguishing elements with close atomic numbers (e.g. Mn/Ni/Ci). Combining X-rays with neutrons and traditional diffraction data analysis w ith other approaches\, such as Maximum Entropy Method\, and atomistic mode lling and theoretical symmetry analysis allows to paint a more complete pi cture. I will illustrate the point using our recent studies of several suc h structurally complex systems\, such as NASICON and P2-types and phosphor polyanion frameworks. All of them have been studies for decades and yet c omplementing experiment with theory and modelling revealed new features wh ich help understand and improve properties.\n\nhttps://events01.synchrotro n.org.au/event/84/contributions/2497/ LOCATION:AINSE Conference Centre New Illawarra Road Lucas Heights NSW 2234 Australia URL:https://events01.synchrotron.org.au/event/84/contributions/2497/ END:VEVENT BEGIN:VEVENT SUMMARY:Magnetic Interface Phenomena in Nano-Architectures and their Appli cations DTSTART;VALUE=DATE-TIME:20181119T000000Z DTEND;VALUE=DATE-TIME:20181119T003000Z DTSTAMP;VALUE=DATE-TIME:20260418T032746Z UID:indico-contribution-623-2277@events01.synchrotron.org.au DESCRIPTION:Speakers: Grace Causer (Australian Centre for Neutron Scatteri ng)\nInterfaces between heterostructure components in nanoscale films play important roles in communicating low-dimensional phenomena and act as anc hor points for the direct control and tunability of device performance. In this talk I will give an overview of our group’s recent investigations into the occurrence of magnetic interface phenomena in low-dimensional thi n-film systems which have conceivable utility in future condensed-matter t echnologies. First\, the magnetic interface quality of an FePt3 nano-magne t formed via ion-induced chemical disorder will be analysed [1]. Here\, ne utron and electron measurements used in combination with density functiona l theory calculations reveal a rather counterintuitive result which could prove beneficial towards the development of ultra-high density magnetic re cording devices. In a second study\, the layer-averaged static magnetisati on and macroscopic magneto-dynamic behaviours of a Co/Pd bilayer during hy drogen-gas cycling are analysed. To perform this characterisation\, we fir st had to develop and commission an original sample environment which inno vatively combines polarised neutron reflectometry and microwave spectrosco py [2]. The Co/Pd interface is found to feature tailorable magnetic surfac e anisotropy in the presence of hydrogen gas – the mechanism of which co uld act as a safety switch in next-generation vehicles powered by hydrogen .\n\n[1] G. L. Causer\, D. L. Cortie\, H. Zhu\, M. Ionescu\, G. J. Mankey\ , X. L. Wang and F. Klose. ACS Appl. Mater. Interfaces\, 10\, 16216-16224 (2018)\n[2] M. Kostylev\, G. L. Causer\, C.-H. Lambert\, T. Schefer\, C. W eiss\, S. J. Callori\, X. L. Wang and F. Klose. J. Appl. Cryst. 51\, 9-16 (2018)\n\nhttps://events01.synchrotron.org.au/event/84/contributions/2277/ LOCATION:AINSE Conference Centre New Illawarra Road Lucas Heights NSW 2234 Australia URL:https://events01.synchrotron.org.au/event/84/contributions/2277/ END:VEVENT BEGIN:VEVENT SUMMARY:Theoretical Study of a Family of Lanthanoid-Dioxolene Single-Molec ule Magnets DTSTART;VALUE=DATE-TIME:20181119T003000Z DTEND;VALUE=DATE-TIME:20181119T005000Z DTSTAMP;VALUE=DATE-TIME:20260418T032746Z UID:indico-contribution-623-2321@events01.synchrotron.org.au DESCRIPTION:Speakers: Simone Calvello (The University of Melbourne\, ANSTO )\nLanthanoid Single-Molecule Magnets (SMMs) are molecular materials that exhibit slow relaxation of the magnetization of molecular origin\, thus ma king them promising targets for the development of spintronic devices and molecular memories. Since the electronic and magnetic properties of lantha noid-based SMMs are strongly dependent on the characteristics of the elect rostatic crystal field induced by the ligands on the lanthanoid ion\, a th orough understanding of such magneto-structural correlations is crucial to develop molecules displaying SMM behavior at sufficiently high temperatur es to warrant commercial applications. For this reason\, ab initio calcula tions have proven to be valuable tools to elucidate the details of the ele ctronic structure of SMMs and improve the understanding of their effect on magnetic properties and relaxation mechanisms.\n\nIn this work\, we have performed a set of ab initio calculations on the family of molecules [Ln(b py)2(Cl4Cat)(Cl4CatH)(MeOH)] (Ln = Tb\, Dy\, Ho)\, employing the CASSCF/RA SSI-SO method\, and we have compared the predicted electronic and magnetic properties with the experimental data. These molecules\, recently synthes ized\, are expected to display SMM behavior due of their structural simila rity to other SMMs previously described in literature\, with their low-lyi ng energy spectrum determined with Inelastic Neutron Scattering (INS) for Ln = Tb\, Ho. We show that there is a good agreement between computational and experimental results\, thus confirming the validity of theoretical pr edictions of electronic and magnetic properties of lanthanoid-based SMMs.\ n\nhttps://events01.synchrotron.org.au/event/84/contributions/2321/ LOCATION:AINSE Conference Centre New Illawarra Road Lucas Heights NSW 2234 Australia URL:https://events01.synchrotron.org.au/event/84/contributions/2321/ END:VEVENT BEGIN:VEVENT SUMMARY:Investigation of phonon dynamic in single crystal lead-halide pero vskites by inelastic neutron scattering DTSTART;VALUE=DATE-TIME:20181119T005000Z DTEND;VALUE=DATE-TIME:20181119T011000Z DTSTAMP;VALUE=DATE-TIME:20260418T032746Z UID:indico-contribution-623-2345@events01.synchrotron.org.au DESCRIPTION:Speakers: Milos Dubajic (UNSW)\nThe lead halide perovskite mat erials have recently risen to prominence for remarkably high photovoltaic efficiencies in polycrystalline materials that are highly defected [1] Som e of the reasons for this good defect tolerance are the very low exciton b inding energy and consequent highly delocalized electrons and holes leadin g to high mobilities in these materials\, coupled to low thermal conductan ce. Other recent work by our group has shown long lifetimes for hot carrie rs in a range of perovskites with organic lead iodide perovskites having t he longest lifetimes [2]. In order to explain those rather promising physi cal properties\, a closer investigation of phonon dynamics is needed. Alth ough ab initio simulations (DFT) can predict phonon dispersions to a reaso nably accurate extent (comparison between different phonon modes) [2\, 3]\ , scaling their energies to actual phonon energies (particularly at high m omenta near the zone edge) can be rather inaccurate. In order to obtain a detailed phonon dispersion to overcome the limits of the ab initio methods \, inelastic neutron scattering techniques can be used (as they offer full Brillouin zone mapping and are suitable for large single crystal samples) .\n\nThe thermal triple axis spectrometer (TAS) on TAIPAN at OPAL reactor at ANSTO was used with the aim to map phonon dispersion of single crystal Methyl Ammonium Lead Halide Perovskites\, CH3NH3PbBr3 and CH3NH3PbI3 [4]. The alignment was performed so that we could scan through [h k l] and [ 0 k l] planes in reciprocal space for MAPbBr3 and MAPbI3 samples\, respectiv ely. Assuming the cubic space group\, ABX3\, for the MAPbBr3 sample\, we w ere able to perform transverse and longitudinal scans along each high symm etry direction in the Brillouin zone (Г-X and Г-M) which would ensure th e mapping of all phonon modes in the h k plane of the Brillouin zone.\n\nT he full phonon dispersions that will be obtained with this method can be o f great significance as by adding up to the already simulated data we will be able to have a deeper insight into the undergoing physics that is resp onsible for the previously observed properties (such as significantly exte nded hot carrier lifetimes) where phonon dynamics will play a significant role.\n\nhttps://events01.synchrotron.org.au/event/84/contributions/2345/ LOCATION:AINSE Conference Centre New Illawarra Road Lucas Heights NSW 2234 Australia URL:https://events01.synchrotron.org.au/event/84/contributions/2345/ END:VEVENT BEGIN:VEVENT SUMMARY:Solid Ionic Conductors for Energy Applications: Developing a Compl ete Picture from Structure and Dynamics DTSTART;VALUE=DATE-TIME:20181119T011000Z DTEND;VALUE=DATE-TIME:20181119T013000Z DTSTAMP;VALUE=DATE-TIME:20260418T032746Z UID:indico-contribution-623-2301@events01.synchrotron.org.au DESCRIPTION:Speakers: Emily Cheung (University of New South Wales)\nThere has been renewed interest in solid state sodium-ion batteries (SIBs) as a safe\, sustainable and cost-effective alternative system for large scale e nergy storage applications.[1] This\, in turn\, has motivated many studies on the development of materials that facilitate high ionic conductivity o ver multiple charge-discharge cycles. Layered sodium manganates and the NA SICON family of compounds are promising candidate sodium electrode and sol id-state electrolyte materials respectively. In both cases\, it has been s hown that the overall performance of these materials for their respective functions is significantly improved through structural modifications\, inc luding by hydration or chemical doping.[2-8] However\, the characterisatio n of these materials are typically limited to techniques which only offer a macroscopic picture\, such as electrochemical impedance spectroscopy. As such\, direct links between conductivity and structure\, particularly wit h reference to the effect of chemical doping on the microscopic properties of materials are rarely investigated.\n\nWe have selected candidate mater ials which have been shown to be amongst the best performing for their pur pose and use high resolution diffraction data to solve their average struc ture. In parallel\, we use quasielastic neutron scattering spectroscopy to gain insight into the diffusion mechanisms at an atomic level. We consequ ently aim to form a fuller picture of the effects that structural modifica tions have on the ionic conductivity and hence overall performance of thes e materials.\n\nPalomares\, V.\, et al.\, Na-ion batteries\, recent advanc es and present challenges to become low cost energy storage systems. Energ y & Environmental Science\, 2012. 5(3): p. 5884-5901.\nHan\, M.H.\, et al. \, High-Performance P2-Phase Na2/3Mn0.8Fe0.1Ti0.1O2 Cathode Material for A mbient-Temperature Sodium-Ion Batteries. Chemistry of Materials\, 2016. 28 (1): p. 106-116.\nHan\, M.H.\, et al.\, Moisture exposed layered oxide ele ctrodes as Na-ion battery cathodes. Journal of Materials Chemistry A\, 201 6. 4(48): p. 18963-18975.\nJolley\, A.G.\, et al.\, Improving the ionic co nductivity of NASICON through aliovalent cation substitution of Na3Zr2Si2P O12. Ionics\, 2015. 21(11): p. 3031-3038.\nKhakpour\, Z.\, Influence of M: Ce4+\, Gd3+ and Yb3+ substituted Na3+xZr2-xMxSi2PO12 solid NASICON electr olytes on sintering\, microstructure and conductivity. Electrochimica Acta \, 2016. 196(Supplement C): p. 337-347.\nSamiee\, M.\, et al.\, Divalent-d oped Na3Zr2Si2PO12 natrium superionic conductor: Improving the ionic condu ctivity via simultaneously optimizing the phase and chemistry of the prima ry and secondary phases. Journal of Power Sources\, 2017. 347: p. 229-237. \nSong\, S.\, et al.\, A Na(+) Superionic Conductor for Room-Temperature S odium Batteries. Scientific Reports\, 2016. 6: p. 32330.\nNam\, K.W.\, et al.\, Critical Role of Crystal Water for a Layered Cathode Material in Sod ium Ion Batteries. Chemistry of Materials\, 2015. 27(10): p. 3721-3725.\n\ nhttps://events01.synchrotron.org.au/event/84/contributions/2301/ LOCATION:AINSE Conference Centre New Illawarra Road Lucas Heights NSW 2234 Australia URL:https://events01.synchrotron.org.au/event/84/contributions/2301/ END:VEVENT END:VCALENDAR