Impact of germanium on vacancy clustering in germanium-doped silicon

Recent density functional theory calculations by Chen et al. [J. Appl. Phys. 103, 123519 (2008)] revealed that vacancies (V) tend to accumulate around germanium (Ge) atoms in Ge-doped silicon (Si) to form GeVn clusters. In the present study, we employ similar electronic structure calculations to predict the binding energies of GeVn and Vn clusters containing up to four V. It is verified that V are strongly attracted to pre-existing GeVn clusters. Nevertheless, by comparing with the stability of Vn clusters, we predict that the Ge contribution to the binding energy of the GeVn clusters is limited. We use mass action analysis to quantify the relative concentrations of GeVn and Vn clusters over a wide temperature range: Vn clusters dominate in Ge-doped Si under realistic conditions

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

Crystal structure, thermodynamics, magnetics and disorder properties of Be-Fe-Al intermetallics

The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled with phonon density of states calculations to capture temperature effects. A novel structure and composition were identified for the Be-Fe binary {\epsilon} phase. In absence of Al, FeBe_5 is predicted to form at equilibrium above ~ 1250 K, while the {\epsilon} phase is stable only below ~ 1650 K, and FeBe_2 is stable at all temperatures below melting. Small additions of Al are found to stabilise FeBe_5 over FeBe_2 and {\epsilon}, while at high Al content, AlFeBe_4 is predicted to form. Deviations from stoichiometric compositions are also considered and found to be important in the case of FeBe_5 and {\epsilon}. The propensity for disordered vs ordered structures is also important for AlFeBe_4 (which exhibits complete Al-Fe disordered at all temperatures) and FeBe_5 (which exhibits an order-disorder transition at ~ 950 K).Comment: 14 pages, 10 figures, accepted for publication in J. Alloy Compd. on 14 March 201

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

Molecular dynamics study of oxygen diffusion in Pr₂NiO_4+δ

Oxygen transport in tetragonal Pr2NiO4+δ has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr2NiO4+δ is highly anisotropic, occurring almost entirely via an interstitialcy mechanism in the a-b plane. The calculated oxygen diffusivity has a weak dependence upon the concentration of oxygen interstitials, in agreement with experimental observations. In the temperature range 800-1500 K, the activation energy for migration varied between 0.49 and 0.64 eV depending upon the degree of hyperstoichiometry. The present results are compared to previous work on oxygen self-diffusion in related K2NiF4 structure materials

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