Mechanisms of nonstoichiometry in HfN_1-<i>x</i>

Density functional theory is used to calculate defect structures that can accommodate nonstoichiometry in hafnium nitride: HfN1-x, 0 ≤ X ≤ 0.25. It is predicted that a mechanism assuming simple distributions of nitrogen vacancies can accurately describe the variation in the experimentally observed lattice parameter with respect to the nitrogen nonstoichiometry. Although the lattice parameter changes are remarkably small across the whole nonstoichiometry range, the variations in the bulk modulus are much greater

Anisotropic oxygen diffusion in tetragonal La₂NiO_4+δ: molecular dynamics calculations

Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La2NiO4+δ. We predict an interstitialcy mechanism with an activation energy of migration of 0.51 eV in the temperature range 800-1100 K. The simulations are consistent with the most recent experiments. The prevalence of oxygen diffusion in the a-b plane accounts for the anisotropy observed in measurements of diffusivity in tetragonal La2NiO4+δ

<i>E</i> centers in ternary Si_1-<i>x-y</i>Ge_<i>x</i>Sn_<i>y</i> random alloys

Density functional theory calculations are used to study the association of arsenic (As) atoms to lattice vacancies and the formation of As-vacancy pairs, known as E centers, in the random Si0.375Ge0.5Sn0.125 alloy. The local environments are described by 32-atom special quasirandom structures that represent random Si1-x-yGexSny alloys. It is predicted that the nearest-neighbor environment will exert a strong influence on the stability of E centers in ternary Si0.375Ge0.5Sn0.125

Phase stability and the arsenic vacancy defect in In_xGa_1-xAs

The introduction of defects, such as vacancies, into InxGa1-xAs can have a dramatic impact on the physical and electronic properties of the material. Here we employ ab initio simulations of quasirandom supercells to investigate the structure of InxGa1-xAs and then examine the energy and volume changes associated with the introduction of an arsenic vacancy defect. We predict that both defect energies and volumes for intermediate compositions of InxGa1-xAs differ significantly from what would be expected by assuming a simple linear interpolation of the end member defect energies/volumes

Models and Strategies for Variants of the Job Shop Scheduling Problem

Recently, a variety of constraint programming and Boolean satisfiability approaches to scheduling problems have been introduced. They have in common the use of relatively simple propagation mechanisms and an adaptive way to focus on the most constrained part of the problem. In some cases, these methods compare favorably to more classical constraint programming methods relying on propagation algorithms for global unary or cumulative resource constraints and dedicated search heuristics. In particular, we described an approach that combines restarting, with a generic adaptive heuristic and solution guided branching on a simple model based on a decomposition of disjunctive constraints. In this paper, we introduce an adaptation of this technique for an important subclass of job shop scheduling problems (JSPs), where the objective function involves minimization of earliness/tardiness costs. We further show that our technique can be improved by adding domain specific information for one variant of the JSP (involving time lag constraints). In particular we introduce a dedicated greedy heuristic, and an improved model for the case where the maximal time lag is 0 (also referred to as no-wait JSPs).Comment: Principles and Practice of Constraint Programming - CP 2011, Perugia : Italy (2011

Resolving the structure of TiBe12_{12}

There has been considerable controversy regarding the structure of TiBe$_{12}$, which is variously reported as hexagonal and tetragonal. Lattice dynamics simulations based on density functional theory show the tetragonal phase space group $I4/mmm$ to be more stable over all temperatures, while the hexagonal phase exhibits an imaginary phonon mode, which, if followed, would lead to the cell adopting the tetragonal structure. We then report the predicted ground state elastic constants and temperature dependence of the bulk modulus and thermal expansion for the tetragonal phase.Comment: In press at Acta Crystallographica B. Supplementary material appende

Dietary salt intake assessed by 24 h urinary sodium excretion in Australian schoolchildren aged 5–13 years

Objective To measure total daily salt intake using 24 h urinary Na excretion within a sample of Victorian schoolchildren aged 5&ndash;13 years and to assess discretionary salt use habits of children and parents.Design Cross-sectional study.Setting Completed within a convenience sample of independent primary schools (n 9) located in Victoria, Australia.Subjects Two hundred and sixty children completed a 24 h urine collection over a school (34 %) or non-school day (66 %). Samples deemed incomplete (n 18), an over-collection (n 1) or that were incorrectly processed at the laboratory (n 3) were excluded.Results The sample comprised 120 boys and 118 girls with a mean age of 9&middot;8 (sd 1&middot;7) years. The average 24 h urinary Na excretion (n 238) was 103 (sd 43) mmol/24 h (salt equivalent 6&middot;0 (sd 2&middot;5) g/d). Daily Na excretion did not differ by sex; boys 105 (sd 46) mmol/24 h (salt equivalent 6&middot;1 (sd 2&middot;7) g/d) and girls 100 (sd 41) mmol/24 h (salt equivalent 5&middot;9 (sd 2&middot;4) g/d; P = 0&middot;38). Sixty-nine per cent of children (n 164) exceeded the recommended daily Upper Limit for Na. Reported discretionary salt use was common: two-thirds of parents reported adding salt during cooking and almost half of children reported adding salt at the table.Conclusions The majority of children had salt intakes exceeding the recommended daily Upper Limit. Strategies to lower salt intake in children are urgently required, and should include product reformulation of lower-sodium food products combined with interventions targeting discretionary salt use within the home

Imagining inclusive teachers: contesting policy assumptions in relation to the development of inclusive practice in schools

In this paper we reflect on data from two research projects in which inclusive practice in schools is at issue, in the light of wider field experience (our own and others’) of school and teacher development. We question what we understand to be relatively common, implicit policy assumptions about how teachers develop, by examining the way in which teachers are portrayed and located in these projects. The examples discussed in this paper draw on experience in Lao PDR and Bangladesh, critically exploring teachers’ roles, position and agency in practice. Similarities and differences rooted in cultural, political and institutional contexts highlight in a very productive way the significance and potential dangers of policy assumptions about teachers within the process of development. In Bangladesh, a success story is presented: the case of a group of schools in which an institutional context for learning appears to sustain teachers’ commitment and motivation, with the effect of creating meaningful outcomes for young people who were previously outside the education system. These data raise questions about the significance of institutional context to teachers’ practices, and questions about approaches to teacher development which omit consideration of that context by, for example, focusing inadvertently on features of individual teachers. We then consider teachers’ responses to the movement for inclusive education in a school in the Lao PDR since 2004. Inclusion here was understood to require a significant shift in teacher identity and a movement away from authoritative pedagogy towards the facilitation of a pedagogy which aimed to encourage the active participation of all students. Through a longitudinal study of teachers in one school, the conditions for such change were identified and again cast doubt on some of the assumptions behind large-scale attempts at teacher development. Reflecting on these experiences and the evidence they provide, we suggest that teacher development programmes are more likely to be effective where teachers are considered not as individuals subject to training but as agents located in an influential institutional context