Morphology, structure, optical, and electrical properties of AgSbO₃

The morphology of defect pyrochlore-type, AgSbO₃ microparticle/nanoparticles obtained via solid state reaction evolve from irregular to Fullerene-like polyhedra before finally decomposing into metal-organic framework-5 like particles with increase in sintering temperature. The defect pyrochlore-type AgSbO₃ particles are slightly Ag deficient while the valence of the antimony ion is shown to be +5 giving rise to a probable stoichiometry of Ag₁ˍₓ SbVO₃ˍₓ/₂, with x∼0.01–0.04. A highly structured diffuse intensity distribution observed via electron diffraction is interpreted in terms of correlated displacements of one-dimensional (1D) silver ion chains along ⟨110⟩ directions. A redshifting in the absorption edges in UV-visible absorption spectra is observed for samples prepared at sintering temperatures higher than 1000 °C and attributed to the surface plasma resonance effect associated with small amounts of excess metallic Ag on the Ag₁ˍₓ SbVO₃ˍₓ/₂ particles. An electrical properties investigation of the silver antimonate samples via dielectric, conductivity, and electric modulus spectroscopy shows a prominent dielectric relaxation associated with grain boundaries. The silver ion conductivity is associated with correlated displacements of 1D silver ion chains along ⟨110⟩ directions.Z.G.Y., Y.L., and R.L.W. acknowledge financial support from the Australian Research Council ARC in the form of ARC Discovery Grants

Two Dimensional Ir-Cluster Lattices on Moir\'e of Graphene with Ir(111)

Lattices of Ir clusters have been grown by vapor phase deposition on graphene moir\'{e}s on Ir(111). The clusters are highly ordered, spatially and thermally stable below 500K. Their narrow size distribution is tunable from 4 to about 130 atoms. A model for cluster binding to the graphene is presented based on scanning tunneling microscopy and density functional theory. The proposed binding mechanism suggests that similar cluster lattices might be grown of materials other than Ir.Comment: Submitted to PRL on 27Apr0

Optimal Compilation of HPF Remappings

International audienceApplications with varying array access patterns require to dynamically change array mappings on distributed-memory parallel machines. HPF (High Performance Fortran) provides such remappings, on data that can be replicated, explicitly through therealign andredistribute directives and implicitly at procedure calls and returns. However such features are left out of the HPF subset or of the currently discussed hpf kernel for effeciency reasons. This paper presents a new compilation technique to handle hpf remappings for message-passing parallel architectures. The first phase is global and removes all useless remappings that appear naturally in procedures. The code generated by the second phase takes advantage of replications to shorten the remapping time. It is proved optimal: A minimal number of messages, containing only the required data, is sent over the network. The technique is fully implemented in HPFC, our prototype HPF compiler. Experiments were performed on a Dec Alpha farm

A scalable parallel finite element framework for growing geometries. Application to metal additive manufacturing

This work introduces an innovative parallel, fully-distributed finite element framework for growing geometries and its application to metal additive manufacturing. It is well-known that virtual part design and qualification in additive manufacturing requires highly-accurate multiscale and multiphysics analyses. Only high performance computing tools are able to handle such complexity in time frames compatible with time-to-market. However, efficiency, without loss of accuracy, has rarely held the centre stage in the numerical community. Here, in contrast, the framework is designed to adequately exploit the resources of high-end distributed-memory machines. It is grounded on three building blocks: (1) Hierarchical adaptive mesh refinement with octree-based meshes; (2) a parallel strategy to model the growth of the geometry; (3) state-of-the-art parallel iterative linear solvers. Computational experiments consider the heat transfer analysis at the part scale of the printing process by powder-bed technologies. After verification against a 3D benchmark, a strong-scaling analysis assesses performance and identifies major sources of parallel overhead. A third numerical example examines the efficiency and robustness of (2) in a curved 3D shape. Unprecedented parallelism and scalability were achieved in this work. Hence, this framework contributes to take on higher complexity and/or accuracy, not only of part-scale simulations of metal or polymer additive manufacturing, but also in welding, sedimentation, atherosclerosis, or any other physical problem where the physical domain of interest grows in time

Thermally Induced Disorder-Order Phase Transition of Gd 2 Hf 2 O 7 :Eu 3+ Nanoparticles and its Implication on Photo-and Radioluminescence

Crystal structure has a strong influence on the luminescence properties of lanthanide-doped materials. In this work, we have investigated the thermally induced structural transition in Gd 2 Hf 2 O 7 (GHO) using Eu 3+ ions as the spectroscopic probe. It was found that complete phase transition from the disordered fluorite phase (DFP) to the ordered pyrochlore phase (OPP) can be achieved in GHO with the increase of annealing temperature from 650 ? 1100 ? 1300 °C. OPP is the more stable structural form for the GHOE nanoparticles (NPs) annealed at a higher temperature based on the energy calculation by density functional theory (DFT). The asymmetry ratio of the GHOE-650 NPs was the highest, whereas the quantum yield, luminescence intensity, and lifetime values of the GHOE-1300 NPs were the highest. Emission intensity of Eu 3+ ions increases significantly with the phase transition from the DFP to OPP phase and is attributed to the higher radiative transition rate (281 s -1 ) of the 5 D 0 level of the Eu 3+ ion in the environment with relatively lower symmetry (C 2v ) because of the increase of crystal size. As the structure changes from DFP to OPP, radioluminescence showed tunable color change from red to orange. The Eu 3+ local structure obtained from DFT calculation confirmed the absence of inversion symmetry in the DFP structure, which is consistent with the experimental emission spectra and Stark components. We also elucidated the host to dopant optical energy transfer through density of states calculations. Overall, our current studies present important observations for the GHOE NPs: (i) thermally induced order-disorder phase transition, (ii) change of point group symmetry around Eu 3+ ions in the two phases, (iii) high thermal stability, and (iv) tunability of radioluminescent color. This work provides fundamental understanding of the relationship between the crystal structure and photophysical properties of lanthanide-doped materials and helps design a strategy for advanced optoelectronic materials

Unveiling the Local Atomic Arrangements in the Shear Band Regions of Metallic Glass

The prospective applications of metallic glasses are limited by their lack of ductility, attributed to shear banding inducing catastrophic failure. A concise depiction of the local atomic arrangement (local atomic packing and chemical short‐range order), induced by shear banding, is quintessential to understand the deformation mechanism, however still not clear. An explicit view of the complex interplay of local atomic structure and chemical environment is presented by mapping the atomic arrangements in shear bands (SBs) and in their vicinity in a deformed Vitreloy 105 metallic glass, using the scanning electron diffraction pair distribution function and atom probe tomography. The results experimentally prove that plastic deformation causes a reduction of geometrically favored polyhedral motifs. Localized motifs variations and antisymmetric (bond and chemical) segregation extend for several hundred nanometers from the SB, forming the shear band affected zones. Moreover, the variations within the SB are found both perpendicular and parallel to the SB plane, also observable in the oxidation activity. The knowledge of the structural–chemical changes provides a deeper understanding of the plastic deformation of metallic glasses especially for their functional applications and future improvements

Investigation of adaptive optics imaging biomarkers for detecting pathological changes of the cone mosaic in patients with type 1 diabetes mellitus

Purpose To investigate a set of adaptive optics (AO) imaging biomarkers for the assessment of changes of the cone mosaic spatial arrangement in patients with type 1 diabetes mellitus (DM1). Methods 16 patients with 20/20 visual acuity and a diagnosis of DM1 in the past 8 years to 37 years and 20 age-matched healthy volunteers were recruited in this study. Cone density, cone spacing and Voronoi diagrams were calculated on 160x160 μm images of the cone mosaic acquired with an AO flood illumination retinal camera at 1.5 degrees eccentricity from the fovea along all retinal meridians. From the cone spacing measures and Voronoi diagrams, the linear dispersion index (LDi) and the heterogeneity packing index (HPi) were computed respectively. Logistic regression analysis was conducted to discriminate DM1 patients without diabetic retinopathy from controls using the cone metrics as predictors. Results Of the 16 DM1 patients, eight had no signs of diabetic retinopathy (noDR) and eight had mild nonproliferative diabetic retinopathy (NPDR) on fundoscopy. On average, cone density, LDi and HPi values were significantly different (P<0.05) between noDR or NPDR eyes and controls, with these differences increasing with duration of diabetes. However, each cone metric alone was not sufficiently sensitive to discriminate entirely between membership of noDR cases and controls. The complementary use of all the three cone metrics in the logistic regression model gained 100% accuracy to identify noDR cases with respect to controls. PLOS ONE | DOI:10.1371/journal.pone.0151380 March 10, 2016 1 / 14 OPEN ACCESS Citation: Lombardo M, Parravano M, Serrao S, Ziccardi L, Giannini D, Lombardo G (2016) Investigation of Adaptive Optics Imaging Biomarkers for Detecting Pathological Changes of the Cone Mosaic in Patients with Type 1 Diabetes Mellitus. PLoS ONE 11(3): e0151380. doi:10.1371/journal. pone.0151380 Editor: Knut Stieger, Justus-Liebig-University Giessen, GERMANY Received: December 17, 2015 Accepted: February 27, 2016 Published: March 10, 2016 Copyright: © 2016 Lombardo et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. Data Availability Statement: All relevant data are within the paper and its Supporting Information files. Funding: Research for this work was supported by the Italian Ministry of Health (5x1000 funding), by the National Framework Program for Research and Innovation PON (grant n. 01_00110) and by Fondazione Roma. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. Vision Engineering Italy srl funder provided support in the form of salaries for author GL, but did not have any Conclusion The present set of AO imaging biomarkers identified reliably abnormalities in the spatial arrangement of the parafoveal cones in DM1 patients, even when no signs of diabetic retinopathy were seen on fundoscopy

Interplay between Oxo and Fluoro in Vanadium Oxyfluorides for Centrosymmetric and Non-Centrosymmetric Structure Formation

Herein, we report the syntheses of two lithium-vanadium oxide-fluoride compounds crystallized from the same reaction mixture through a time variation experiment. A low temperature hydrothermal route employing a viscous paste of V2O5, oxalic acid, LiF, and HF allowed the crystallization of one metastable phase initially, Li2VO0.55 (H2O)0.45F5·2H2O (I), which on prolonged heating transforms to a chemically similar yet structurally different phase, Li3VOF5 (II). Compound I crystallizes in centrosymmetric space group, I2/a with a = 6.052(3), b = 7.928(4), c = 12.461(6) Å, and β = 103.99(2)⁰ , while compound II crystallizes in a non-centrosymmetric (NCS) space group, Pna21 with a = 5.1173(2), b = 8.612(3), c = 9.346(3) Å. Synthesis of NCS crystals are highly sought after in solid-state chemistry for their second-harmonic-generation (SHG) response and compound II exhibits SHG activity albeit non-phase-matchable. In this article, we also describe their magnetic properties which helped in unambiguous assignment of mixed valency of V (+4/+5) for Li2VO0.55 (H2O)0.45F5·2H2O (I) and +4 valency of V for Li3VOF5 (II)

A metadata-enhanced framework for high performance visual effects

This thesis is devoted to reducing the interactive latency of image processing computations in visual effects. Film and television graphic artists depend upon low-latency feedback to receive a visual response to changes in effect parameters. We tackle latency with a domain-specific optimising compiler which leverages high-level program metadata to guide key computational and memory hierarchy optimisations. This metadata encodes static and dynamic information about data dependence and patterns of memory access in the algorithms constituting a visual effect – features that are typically difficult to extract through program analysis – and presents it to the compiler in an explicit form. By using domain-specific information as a substitute for program analysis, our compiler is able to target a set of complex source-level optimisations that a vendor compiler does not attempt, before passing the optimised source to the vendor compiler for lower-level optimisation. Three key metadata-supported optimisations are presented. The first is an adaptation of space and schedule optimisation – based upon well-known compositions of the loop fusion and array contraction transformations – to the dynamic working sets and schedules of a runtimeparameterised visual effect. This adaptation sidesteps the costly solution of runtime code generation by specialising static parameters in an offline process and exploiting dynamic metadata to adapt the schedule and contracted working sets at runtime to user-tunable parameters. The second optimisation comprises a set of transformations to generate SIMD ISA-augmented source code. Our approach differs from autovectorisation by using static metadata to identify parallelism, in place of data dependence analysis, and runtime metadata to tune the data layout to user-tunable parameters for optimal aligned memory access. The third optimisation comprises a related set of transformations to generate code for SIMT architectures, such as GPUs. Static dependence metadata is exploited to guide large-scale parallelisation for tens of thousands of in-flight threads. Optimal use of the alignment-sensitive, explicitly managed memory hierarchy is achieved by identifying inter-thread and intra-core data sharing opportunities in memory access metadata. A detailed performance analysis of these optimisations is presented for two industrially developed visual effects. In our evaluation we demonstrate up to 8.1x speed-ups on Intel and AMD multicore CPUs and up to 6.6x speed-ups on NVIDIA GPUs over our best hand-written implementations of these two effects. Programmability is enhanced by automating the generation of SIMD and SIMT implementations from a single programmer-managed scalar representation

A 1-D Coordination Polymer Route to Catalytically Active Co@C Nanoparticles

Pyrolysis of a 1-D polymeric cobalt(ii) coordination complex ([Co(BDC)(Mim)2]n, H2BDC = benzenedicarboxylic acid; Mim = N-methylimidazole) results in the formation of carbon embedded fcc cobalt nanoparticle composites, Co@C. The as-prepared Co@C shows an agglomerated secondary structure with a highly embedded carbon shell comprising of cobalt nanoparticles of 20-100 nm. These Co@C particles show excellent catalytic activity in the reduction of nitrophenol to aminophenol, studied as a model reaction, and evolves as a promising candidate for the gas phase reduction process