Oxidation of GaN: An ab initio thermodynamic approach

GaN is a wide-bandgap semiconductor used in high-efficiency LEDs and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapour phase, and oxygen may be included at this stage. Oxidation represents a potential path for tuning its properties without introducing more exotic elements or extreme processing conditions. In this work, ab initio computational methods are used to examine the energy potentials and electronic properties of different extents of oxidation in GaN. Solid-state vibrational properties of Ga, GaN, Ga2O3 and a single substitutional oxygen defect have been studied using the harmonic approximation with supercells. A thermodynamic model is outlined which combines the results of ab initio calculations with data from experimental literature. This model allows free energies to be predicted for arbitrary reaction conditions within a wide process envelope. It is shown that complete oxidation is favourable for all industrially-relevant conditions, while the formation of defects can be opposed by the use of high temperatures and a high N2:O2 ratio

A universal chemical potential for sulfur vapours

The unusual chemistry of sulfur is illustrated by the tendency for catenation. Sulfur forms a range of open and closed S$_n$ species in the gas phase, which has led to speculation on the composition of sulfur vapours as a function of temperature and pressure for over a century. Unlike elemental gases such as O$_2$ and N$_2$, there is no widely accepted thermodynamic potential for sulfur. Here we combine a first-principles global structure search for the low energy clusters from S$_2$ to S$_8$ with a thermodynamic model for the mixed-allotrope system, including the Gibbs free energy for all gas-phase sulfur on an atomic basis. A strongly pressure-dependent transition from a mixture dominant in S$_2$ to S$_8$ is identified. A universal chemical potential function, $\mu_{\mathrm{S}}(T,P)$, is proposed with wide utility in modelling sulfurisation processes including the formation of metal chalcogenide semiconductors.Comment: 12 pages, 9 figures. Supporting code and data is available at https://github.com/WMD-Bath/sulfur-model [snapshot DOI: 10.5281/zenodo.28536]. Further data will be available from DOI:10.6084/m9.figshare.1513736 and DOI:10.6084/m9.figshare.1513833 following peer-revie

A Skyrme-type proposal for baryonic matter

The Skyrme model is a low-energy effective field theory for QCD, where the baryons emerge as soliton solutions. It is, however, not so easy within the standard Skyrme model to reproduce the almost exact linear growth of the nuclear masses with the baryon number (topological charge), due to the lack of Bogomolny solutions in this model, which has also hindered analytical progress. Here we identify a submodel within the Skyrme-type low energy effective action which does have a Bogomolny bound and exact Bogomolny solutions, and therefore, at least at the classical level, reproduces the nuclear masses by construction. Due to its high symmetry, this model qualitatively reproduces the main features of the liquid droplet model of nuclei. Finally, we discuss under which circumstances the proposed sextic term, which is of an essentially geometric and topological nature, can be expected to give a reasonable description of properties of nuclei.Comment: 11 pages, 2 figures, latex. v3: Extended and revised version, some clarifications added. Some references and 2 figures added. v4: matches published versio

Editorial on plants as alternative hosts for human and animal pathogens

Many of the most prevalent and devastating human and animal pathogens have part of their lifecycle out-with the animal host. These pathogens have a remarkably wide capacity to adapt to a range of quite different environments: physical, chemical and biological, which is part of the key to their success. Many of the well-known pathogens that are able to jump between hosts in different biological kingdoms are transmitted through the faecal-oral and direct transmission pathways, and as such have become important food-borne pathogens. Some high-profile examples include fresh produce-associated outbreaks of Escherichia coli O157:H7 and Salmonella enterica. Other pathogens may be transmitted via direct contact or aerosols are include important zoonotic pathogens. It is possible to make a broad division between those pathogens that are passively transmitted via vectors and need the animal host for replication (e.g. virus and parasites), and those that are able to actively interact with alternative hosts, where they can proliferate (e.g. the enteric bacteria). This research topic will focus on plants as alternative hosts for human pathogens, and the role of plants in their transmission back to humans. The area is particularly exciting because it opens up new aspects to the biology of some microbes already considered to be very well characterised. One aspect of cross-kingdom host colonisation is in the comparison between the hosts and how the microbes are able to use both common and specific adaptations for each situation. The area is still in relative infancy and there are far more questions than answers at present. We aim to address important questions underlying the interactions for both the microbe and plant host in this research topic

Higher-order conservative interpolation between control-volume meshes: Application to advection and multiphase flow problems with dynamic mesh adaptivity

© 2016 .A general, higher-order, conservative and bounded interpolation for the dynamic and adaptive meshing of control-volume fields dual to continuous and discontinuous finite element representations is presented. Existing techniques such as node-wise interpolation are not conservative and do not readily generalise to discontinuous fields, whilst conservative methods such as Grandy interpolation are often too diffusive. The new method uses control-volume Galerkin projection to interpolate between control-volume fields. Bounded solutions are ensured by using a post-interpolation diffusive correction. Example applications of the method to interface capturing during advection and also to the modelling of multiphase porous media flow are presented to demonstrate the generality and robustness of the approach

Can we avoid dark energy?

The idea that we live near the centre of a large, nonlinear void has attracted attention recently as an alternative to dark energy or modified gravity. We show that an appropriate void profile can fit both the latest cosmic microwave background and supernova data. However, this requires either a fine-tuned primordial spectrum or a Hubble rate so low as to rule these models out. We also show that measurements of the radial baryon acoustic scale can provide very strong constraints. Our results present a serious challenge to void models of acceleration.Comment: 5 pages, 4 figures; minor changes; version published in Phys. Rev. Let

An experimental and computational study of tip clearance effects on a transonic turbine stage

This paper describes an experimental and computational investigation into the influence of tip clearance on the blade tip heat load of a high-pressure (HP) turbine stage. Experiments were performed in the Oxford Rotor facility which is a 1½ stage, shroudless, transonic, high pressure turbine. The experiments were conducted at an engine representative Mach number and Reynolds number. Rotating frame instrumentation was used to capture both aerodynamic and heat flux data within the rotor blade row. Two rotor blade tip clearances were tested (1.5% and 1.0% of blade span). The experiments were compared with computational fluid dynamics (CFD) predictions made using a steady Reynolds-averaged Navier–Stokes (RANS) solver. The experiments and computational predictions were in good agreement. The blade tip heat transfer was observed to increase with reduced tip gap in both the CFD and the experiment. The augmentation of tip heat load at smaller clearances was found to be due to the ingestion of high relative total temperature fluid near the casing, generated through casing shear.This work was sponsored by Rolls-Royce plc and the Isle of Man Government.This is the author accepted manuscript. The final version is available from Elsevier via http://dx.doi.org/10.1016/j.ijheatfluidflow.2015.09.00

Power of Bayesian and heuristic tests to detect cross-species introgression with reference to gene flow in the Tamias quadrivittatus group of North American chipmunks

In the past two decades genomic data have been widely used to detect historical gene flow between species in a variety of plants and animals. The Tamias quadrivittatus group of North America chipmunks, which originated through a series of rapid speciation events, are known to undergo massive amounts of mitochondrial introgression. Yet in a recent analysis of targeted nuclear loci from the group, no evidence for cross-species introgression was detected, indicating widespread cytonuclear discordance. The study used the heuristic method HyDe to detect gene flow, which may suffer from low power. Here we use the Bayesian method implemented in the program bpp to reanalyze these data. We develop a Bayesian test of introgression, calculating the Bayes factor via the Savage-Dickey density ratio using the Markov chain Monte Carlo (MCMC) sample under the model of introgression. We take a stepwise approach to constructing an introgression model by adding introgression events onto a well-supported binary species tree. The analysis detected robust evidence for multiple ancient introgression events affecting the nuclear genome, with introgression probabilities reaching 63%. We estimate population parameters and highlight the fact that species divergence times may be seriously underestimated if ancient cross-species gene flow is ignored in the analysis. We examine the assumptions and performance of HyDe, and demonstrate that it lacks power if gene flow occurs between sister lineages or if the mode of gene flow does not match the assumed hybrid speciation model with symmetrical population sizes. Our analyses highlight the power of likelihood-based inference of cross-species gene flow using genomic sequence data