Creative User-Centered Visualization Design for Energy Analysts and Modelers

We enhance a user-centered design process with techniques that deliberately promote creativity to identify opportunities for the visualization of data generated by a major energy supplier. Visualization prototypes developed in this way prove effective in a situation whereby data sets are largely unknown and requirements open – enabling successful exploration of possibilities for visualization in Smart Home data analysis. The process gives rise to novel designs and design metaphors including data sculpting. It suggests: that the deliberate use of creativity techniques with data stakeholders is likely to contribute to successful, novel and effective solutions; that being explicit about creativity may contribute to designers developing creative solutions; that using creativity techniques early in the design process may result in a creative approach persisting throughout the process. The work constitutes the first systematic visualization design for a data rich source that will be increasingly important to energy suppliers and consumers as Smart Meter technology is widely deployed. It is novel in explicitly employing creativity techniques at the requirements stage of visualization design and development, paving the way for further use and study of creativity methods in visualization design

The ferroelectric transition in YMnO3_3 from first principles

We have studied the structural phase transition of multiferroic YMnO$_3$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic study of the energy surface around the prototypic phase. We find a single instability at the zone-boundary which couples strongly to the polarization. This coupling is the mechanism that allows multiferroicity in this class of materials. Our results imply that YMnO$_3$ is an improper ferroelectric. We suggest further experiments to clarify this point.Comment: published version, PRB (rapid comm), slight change in presentatio

Path integral Monte Carlo simulations of silicates

We investigate the thermal expansion of crystalline SiO$_2$ in the $\beta$-- cristobalite and the $\beta$-quartz structure with path integral Monte Carlo (PIMC) techniques. This simulation method allows to treat low-temperature quantum effects properly. At temperatures below the Debye temperature, thermal properties obtained with PIMC agree better with experimental results than those obtained with classical Monte Carlo methods.Comment: 27 pages, 10 figures, Phys. Rev. B (in press

Low-temperature anharmonicity and symmetry breaking in the sodalite

©2018 Walter de Gruyter GmbH, Berlin/Boston 2018. The aluminosilicate iodide sodalite |Na8I2|[AlSiO4]6 was examined by temperature-dependent neutron time-of-flight powder diffraction from 5 K to 290 K and X-ray diffraction from 298 K to 1200 K. The temperature-dependent properties of the mean structure in space group P4 3n were obtained by Rietveld analysis. A negative slope for the thermal expansion coefficient below 50 K could be observed, and the displacement parameters of the iodide ions indicate anharmonic effects. Local structure models (8×8×8 super cells) were refined against pair-distribution functions calculated from total scattering data collected at 5 K, 165 K and 240 K. The results indicate isotropic displacements for all atoms except for I-atoms, showing the effects of an anharmonic potential around this anion at very low temperatures

Integrated optical beamformers

This paper discusses the challenges towards the realization of the integrated microwave photonic beamformer based on hybrid integration between InP and TriPleX Si3N4/SiO2

Phonon Band Structure and Thermal Transport Correlation in a Layered Diatomic Crystal

To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics theory and molecular dynamics simulations are used to predict the phonon dispersion curves and the thermal conductivity. The layered structure generates directionally dependent thermal conductivities lower than those predicted by density trends alone. The dispersion characteristics are quantified using a set of novel band diagram metrics, which are used to assess the contributions of acoustic phonons and optical phonons to the thermal conductivity. The thermal conductivity increases as the extent of the acoustic modes increases, and decreases as the extent of the stop bands increases. The sensitivity of the thermal conductivity to the band diagram metrics is highest at low temperatures, where there is less anharmonic scattering, indicating that dispersion plays a more prominent role in thermal transport in that regime. We propose that the dispersion metrics (i) provide an indirect measure of the relative contributions of dispersion and anharmonic scattering to the thermal transport, and (ii) uncouple the standard thermal conductivity structure-property relation to that of structure-dispersion and dispersion-property relations, providing opportunities for better understanding of the underlying physical mechanisms and a potential tool for material design.Comment: 30 pages, 10 figure

Colossal Pressure-Induced Softening in Scandium Fluoride

The counter-intuitive phenomenon of pressure-induced softening in materials is likely to be caused by the same dynamical behaviour that produces negative thermal expansion. Through a combination of molecular dynamics simulation on an idealised model and neutron diffraction at variable temperature and pressure, we show the existence of extraordinary and unprecedented pressure-induced softening in the negative thermal expansion material scandium fluoride, ScF$_3$, with values of the pressure-derivative of the bulk modulus $B$, $B^\prime = \partial B / \partial P$, reaching as low as $-40 \pm 1$

Severe Plane-Form Enamel Hypoplasia in a Dentition from Roman Britain

Enamel defects can provide insight into the life histories of past individuals and populations, in-cluding information on a wide range of disturbances during childhood. This study investigates a particularly severe case of plane-form enamel hypoplasia from a Roman site in Gloucester, UK. Dentine protrudes above the occlusal enamel of upper central incisors, both upper canines, the lower left canine, lower right central incisor, and all four first molars. Given the morphology and location of these defects, along with the developmental tim-ing of the affected teeth, such factors as molar-incisor hypomineralization, amelogenesis imperfecta, and congen-ital syphilis can likely be ruled out. The defects resulted from a nonspecific but severe physiological disturbance during the second year of life. Severe plane-form defects of this kind, where enamel formation has completely ceased, are extremely rare in premodern populations, and this example is one of the earliest reported cases. It has been suggested that these defects generally occur only in individuals that survived a life-threatening illness, which would explain the scarcity in the archaeological record, i.e., the afflicted individual would not have lived long enough for the defects to manifest. Comparisons with clinical examples and pathogen DNA analysis may provide further insight into the etiology of these defects.</jats:p