First principles based atomistic modeling of phase stability in PMN-xPT

We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of concentration and temperature, using site occupancies within the random site model. In our simulations, PMN is cubic at all temperatures and behaves as a polar glass. As a small amount of Ti is added, a weak polar state develops, but structural disorder dominates, and the symmetry is rhombohedral. As more Ti is added the ground state is clearly polar and the system is ferroelectric, but with easy rotation of the polarization direction. In the high Ti content region, the solid solution adopts ferroelectric behavior similar to PT, with tetragonal symmetry. The ground state sequence with increasing Ti content is R-MB-O-MC-T. The high temperature phase is cubic at all compositions. Our simulations give the slope of the morphotropic phase boundaries, crucial for high temperature applications. We find that the phase diagram PMN-xPT can be understood within the random site model.Comment: 27 pages, 9 figure

Categorification of persistent homology

We redevelop persistent homology (topological persistence) from a categorical point of view. The main objects of study are diagrams, indexed by the poset of real numbers, in some target category. The set of such diagrams has an interleaving distance, which we show generalizes the previously-studied bottleneck distance. To illustrate the utility of this approach, we greatly generalize previous stability results for persistence, extended persistence, and kernel, image and cokernel persistence. We give a natural construction of a category of interleavings of these diagrams, and show that if the target category is abelian, so is this category of interleavings.Comment: 27 pages, v3: minor changes, to appear in Discrete & Computational Geometr

Brief report: how adolescents with ASD process social information in complex scenes. Combining evidence from eye movements and verbal descriptions

We investigated attention, encoding and processing of social aspects of complex photographic scenes. Twenty-four high-functioning adolescents (aged 11–16) with ASD and 24 typically developing matched control participants viewed and then described a series of scenes, each containing a person. Analyses of eye movements and verbal descriptions provided converging evidence that both groups displayed general interest in the person in each scene but the salience of the person was reduced for the ASD participants. Nevertheless, the verbal descriptions revealed that participants with ASD frequently processed the observed person’s emotion or mental state without prompting. They also often mentioned eye-gaze direction, and there was evidence from eye movements and verbal descriptions that gaze was followed accurately. The combination of evidence from eye movements and verbal descriptions provides a rich insight into the way stimuli are processed overall. The merits of using these methods within the same paradigm are discussed

Bott periodicity and stable quantum classes

We use Bott periodicity to relate previously defined quantum classes to certain "exotic Chern classes" on $BU$. This provides an interesting computational and theoretical framework for some Gromov-Witten invariants connected with cohomological field theories. This framework has applications to study of higher dimensional, Hamiltonian rigidity aspects of Hofer geometry of $\mathbb{CP} ^{n}$, one of which we discuss here.Comment: prepublication versio

Limitations on the principle of stationary phase when it is applied to tunneling analysis

Using a recently developed procedure - multiple wave packet decomposition - here we study the phase time formulation for tunneling/reflecting particles colliding with a potential barrier. To partially overcome the analytical difficulties which frequently arise when the stationary phase method is employed for deriving phase (tunneling) time expressions, we present a theoretical exercise involving a symmetrical collision between two identical wave packets and an one-dimensional rectangular potential barrier. Summing the amplitudes of the reflected and transmitted waves - using a method we call multiple peak decomposition - is shown to allow reconstruction of the scattered wave packets in a way which allows the stationary phase principle to be recovered.Comment: 17 pages, 2 figure

Optical, physical and chemical characteristics of Australian continental aerosols: results from a field experiment

Mineral dust is one of the major components of the world's aerosol mix, having a number of impacts within the Earth system. However, the climate forcing impact of mineral dust is currently poorly constrained, with even its sign uncertain. As Australian deserts are more reddish than those in the Northern Hemisphere, it is important to better understand the physical, chemical and optical properties of this important aerosol. We have investigated the properties of Australian desert dust at a site in SW Queensland, which is strongly influenced by both dust and biomass burning aerosol. <br><br> Three years of ground-based monitoring of spectral optical thickness has provided a statistical picture of gross aerosol properties. The aerosol optical depth data showed a clear though moderate seasonal cycle with an annual mean of 0.06 ± 0.03. The Angstrom coefficient showed a stronger cycle, indicating the influence of the winter-spring burning season in Australia's north. AERONET size distributions showed a generally bimodal character, with the coarse mode assumed to be mineral dust, and the fine mode a mixture of fine dust, biomass burning and marine biogenic material. <br><br> In November 2006 we undertook a field campaign which collected 4 sets of size-resolved aerosol samples for laboratory analysis – ion beam analysis and ion chromatography. Ion beam analysis was used to determine the elemental composition of all filter samples, although elemental ratios were considered the most reliable output. Scatter plots showed that Fe, Al and Ti were well correlated with Si, and Co reasonably well correlated with Si, with the Fe/Al ratio somewhat higher than values reported from Northern Hemisphere sites (as expected). Scatter plots for Ca, Mn and K against Si showed clear evidence of a second population, which in some cases could be identified with a particular sample day or size fraction. These data may be used to attempt to build a signature of soil in this region of the Australian interior. <br><br> Ion chromatography was used to quantify water soluble ions for 2 of our sample sets, complementing the picture provided by ion beam analysis. The strong similarities between the MSA and SO<sub>4</sub><sup>2−</sup> size distributions argue strongly for a marine origin of much of the SO<sub>4</sub><sup>2−</sup>. The similarity of the Na<sup>+</sup>, Cl<sup>−</sup> and Mg<sup>2+</sup> size distributions also argue for a marine contribution. Further, we believe that both NO<sub>3</sub><sup>−</sup> and NH<sub>4</sub><sup>+</sup> are the result of surface reactions with appropriate gases

High Pressure Thermoelasticity of Body-centered Cubic Tantalum

We have investigated the thermoelasticity of body-centered cubic (bcc) tantalum from first principles by using the linearized augmented plane wave (LAPW) and mixed--basis pseudopotential methods for pressures up to 400 GPa and temperatures up to 10000 K. Electronic excitation contributions to the free energy were included from the band structures, and phonon contributions were included using the particle-in-a-cell (PIC) model. The computed elastic constants agree well with available ultrasonic and diamond anvil cell data at low pressures, and shock data at high pressures. The shear modulus $c_{44}$ and the anisotropy change behavior with increasing pressure around 150 GPa because of an electronic topological transition. We find that the main contribution of temperature to the elastic constants is from the thermal expansivity. The PIC model in conjunction with fast self-consistent techniques is shown to be a tractable approach to studying thermoelasticity.Comment: To be appear in Physical Review

Large dust particles in disks around T Tauri stars

We present 7-mm continuum observations of 14 low-mass pre-main-sequence stars in the Taurus-Auriga star-forming region obtained with the Very Large Array with ~1.5" resolution and ~0.3 mJy rms sensitivity. For 10 objects, the circumstellar emission has been spatially resolved. The large outer disk radii derived suggest that the emission at this wavelength is mostly optically thin. The millimetre spectral energy distributions are characterised by spectral indices alpha = 2.3 to 3.2. After accounting for contribution from free-free emission and corrections for optical depth, we determine dust opacity indices beta in the range 0.5 to 1.6, which suggest that millimetre-sized dust aggregates are present in the circumstellar disks. Four of the sources with beta > 1 may be consistent with submicron-sized dust as found in the interstellar medium. Our findings indicate that dust grain growth to millimetre-sized particles is completed within less than 1 Myr for the majority of circumstellar disks.Comment: 11 pages, 4 figure

Young people, crime and school exclusion: a case of some surprises

During the 1990s the number of young people being permanently excluded from schools in England and Wales increased dramatically from 2,910 (1990/91) to a peak of 12,700 (1996/97). Coinciding with this rise was a resurgence of the debate centring on lawless and delinquent youth. With the publication of Young People and Crime (Graham and Bowling 1995) and Misspent Youth (Audit Commission 1996) the 'common sense assumption' that exclusion from school inexorably promoted crime received wide support, with the school excludee portrayed as another latter day 'folk devil'. This article explores the link between school exclusion and juvenile crime, and offers some key findings from a research study undertaken with 56 young people who had experience of being excluded from school. Self-report interview questions reveal that whilst 40 of the young people had offended, 90% (36) reported that the onset of their offending commenced prior to their first exclusion. Moreover, 50 (89.2% of the total number of young people in the sample), stated that they were no more likely to offend subsequent to being excluded and 31 (55.4%) stated that they were less likely to offend during their exclusion period. Often, this was because on being excluded, they were 'grounded' by their parents