Averaging the intensity of many-layered structures for accurate stacking-fault analysis using Rietveld refinement

Many technologically important synthetic and natural materials display stacking faults which lead to complex peak broadenings, asymmetries and shifts in their powder diffraction patterns. The patterns can be described using an enlarged unit cell (called a supercell) containing an explicit description of the layers. Since the supercell can contain hundreds of thousands of atoms with hundreds of thousands of hkl reflections, a Rietveld approach has been too computationally demanding for all but the simplest systems. This article describes the implementation of the speed-ups necessary to allow Rietveld refinement in the computer program TOPAS Version 6 (Bruker AXS, Karlsruhe, Germany). Techniques implemented include: a peaks buffer that allows hundreds of thousands of hkl-dependent peak shapes to be automatically approximated by a few hundred peaks; an averaging process for hundreds of large supercells with minimum impact on computational time; a smoothing technique that allows for the use of small supercells which approximate supercells ten to 20 times larger; and efficient algorithms for stacking sequence generation. The result is Rietveld refinement of supercells operating at speeds several thousand times faster than traditional Rietveld refinements. This allows quantitative and simultaneous analysis of structure and microstructure in complex stacking-faulted samples

Legitimating inaction : differing identity constructions of the Scots language.

The Scots language plays a key role in the political and cultural landscape of contemporary Scotland. From a discourse-historical perspective, this article explores how language ideologies about the Scots language are realized linguistically in a so-called ‘languages strategy’ drafted by the Scottish Executive, and in focus groups consisting of Scottish people. This article shows that although the decline of Scots is said to be a ‘tragedy’, focus group participants seem to reject the notion of Scots as a viable, contemporary language that can be used across a wide range of registers. The policy document also seems to construct Scots in very positive terms, but is shown to be unhelpful or potentially even damaging in the process of changing public attitudes to Scots

An assessment of the performance of grip enhancing agents used in sports applications

The performances of four grip enhancing agents, powdered and liquid chalk, rosin and Venice turpentine, were assessed using a bespoke finger friction rig and compared against an agent-free finger. The effectiveness of these agents was measured in dry, damp and wet conditions, to simulate the different environments in which the agents are used. The tests were first done on a polished steel surface and then the powdered and liquid chalk and agent-free finger were tested on sandstone. The tests on the steel showed that in a dry condition, only the Venice turpentine significantly increased the coefficient of friction, compared to no application of agent, with the rosin and powdered chalk actually decreasing the coefficient of friction. It is thought that the reduction in the coefficient of friction is caused by the solid particles acting as a lubricant between the two surfaces. When the fingers were wet, only the granular powder-based agents increased the coefficient of friction. This is because the Venice turpentine cannot adhere well to a wet finger, and therefore is not as effective. When the surface is wet, there is very little difference between the agents due to the water separating the finger surface from the steel. The tests on the sandstone showed no real difference between the lubricants or the different conditions, except for the dry, chalk-free finger, which had a decreased coefficient of friction due to the lubricating properties of the sandstone particles. These results highlight that the use of grip enhancing agents should take into account the moisture in the contact, as in dry conditions, the grip may be optimum when there is no agent used. It also shows that in different sports, different grip enhancing agents should be used

Gender differences in trajectories of depressive symptoms across childhood and adolescence: A multi-group growth mixture model

Background This study sought to identify depression trajectories across childhood and to model a range of child and family predictors of whether a child may be on an increasing trajectory towards depressive disorder in adolescence. Methods Multi-group growth mixture modelling (MGMM) was used on a sample of 4983 children from the Longitudinal Study of Australia Children (LSAC). Depressive symptoms of these children were assessed over 10-years with six time-points, administered every second year commencing at 4 years via the parent report version of the Strength and Difficulties Questionnaire. Predictors of class membership were also examined. Results Four trajectories were found to be the best fitting model characterising low-stable (75%); decreasing (11%); increasing (9%); high and rising (6%) groups. Females were more likely to be in a trajectory of increasing depressive symptoms between 4 and 14 years of age than males. Reactive temperament and maternal depression at four and six years of age were consistent predictors of increasing and high trajectories while persistent temperament acts as a protective factor for females. Limitations The findings should be interpreted in the light of limitations due to common-method variance and the absence of diagnostic indicators of depressive disorder. Conclusions We conclude that there are gender differences in patterns of depressive symptoms from childhood to adolescence and meaningful predictors of these early developmental trajectories. Preventative interventions in childhood targeting parents with depression and children with temperamental difficulties may be indicated

Pyrrolo- and pyridomorphinans:Non-selective opioid antagonists and delta opioid agonists/mu opioid partial agonists

Opioid ligands have found use in a number of therapeutic areas, including for the treatment of pain and opiate addiction (using agonists) and alcohol addiction (using antagonists such as naltrexone and nalmefene). The reaction of imines, derived from the opioid ligands oxymorphone and naltrexone, with Michael acceptors leads to pyridomorphinans with structures similar to known pyrrolo- and indolomorphinans. One of the synthesized compounds, 5e, derived from oxymorphone had substantial agonist activity at delta opioid receptors but not at mu and/or kappa opioid receptors and in that sense profiled as a selective delta opioid receptor agonist. The pyridomorphinans derived from naltrexone and naloxone were all found to be non-selective potent antagonists and as such could have utility as treatments for alcohol abuse

Determination of step--edge barriers to interlayer transport from surface morphology during the initial stages of homoepitaxial growth

We use analytic formulae obtained from a simple model of crystal growth by molecular--beam epitaxy to determine step--edge barriers to interlayer transport. The method is based on information about the surface morphology at the onset of nucleation on top of first--layer islands in the submonolayer coverage regime of homoepitaxial growth. The formulae are tested using kinetic Monte Carlo simulations of a solid--on--solid model and applied to estimate step--edge barriers from scanning--tunneling microscopy data on initial stages of Fe(001), Pt(111), and Ag(111) homoepitaxy.Comment: 4 pages, a Postscript file, uuencoded and compressed. Physical Review B, Rapid Communications, in press

Adolescent depressive symptoms in India, Australia and USA: Exploratory Structural Equation Modelling of cross-national invariance and predictions by gender and age

Background The present study compares depressive symptoms in adolescents from three countries: Mumbai, India; Seattle, United States; and Melbourne, Australia measured using the Short Moods and Feelings Questionnaire (SMFQ). The study cross nationally compares SMFQ depressive symptom responses by age and gender. Methods Data from a cross-nationally matched survey were used to compare factorial and measurement characteristics from samples of students from Grade 7 and 9 in Mumbai, India (n=3268) with the equivalent cohorts in the Washington State, USA (n=1907) and Victoria, Australia (n=1900). Exploratory Structural Equation Modelling (ESEM) was used to cross-nationally examine factor structure and measurement invariance. Results A number of reports suggesting that SMFQ is uni-dimensional were not supported in findings from any country. A model with two factors was a better fit and suggested a first factor clustering symptoms that were affective and physiologically based symptoms and a second factor of self-critical, cognitive symptoms. The two-factor model showed convincing cross national configural invariance and acceptable measurement invariance. The present findings revealed that adolescents in Mumbai, India, reported substantially higher depressive symptoms in both factors, but particularly for the self-critical dimension, as compared to their peers in Australia and the USA and that males in Mumbai report high levels of depressive symptoms than females in Mumbai. Limitations the cross sectional study collected data for adolescents in Melbourne and Seattle in 2002 and the data for adolescents in Mumbai was obtained in 2010–2011 Conclusions These findings suggest that previous findings in developed nations of higher depressive symptoms amongst females compared to males may have an important cultural component and cannot be generalised as a universal feature of adolescent development