Dislocation Core Energies and Core Fields from First Principles

Ab initio calculations in bcc iron show that a screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The elastic modeling thus better reproduces the atom displacements observed in ab initio calculations. Including this core field in the computation of the elastic energy allows deriving a core energy which converges faster with the cell size, thus leading to a result which does not depend on the geometry of the dislocation array used for the simulation.Comment: DOI: 10.1103/PhysRevLett.102.05550

Variability of Cu 2 ZnSnS 4 nanoparticle hot injection synthesis and modifications by thin film annealing

As a quaternary semiconductor with a direct energy bandgap of around 1.4 eV, Cu2ZnSnS4 is a promising candidate for absorber layers in next generation thin-film solar PV devices. It has the advantage of being based on low cost earth-abundant elements. Solution based synthesis approaches show the greatest potential for scaling up manufacture. Cu2ZnSnS4 devices are currently limited in efficiency because of a large open circuit voltage deficit, arising predominantly from high concentrations of point defects and charge compensation defect complexes. To drive device efficiency robust, reliable and reproducible synthesis protocols are required. We have produced a series of Cu2ZnSnS4 thin films by spin coating nanoparticle ink suspensions fabricated under nominally identical conditions to investigate the inherent variability in hot injection synthesis of Cu2ZnSnS4 nanoparticles by fabricating 11 batches using the same initial conditions. We use two different chemical routes to extratct nanoparticles from solution after synthesis. We find that the lattice constants of the nanocrystalline material do not change significantly. The relative concentration of the constituent elements varies with S having the largest anion variation of ±3.8% as compared to metal cation variations of Zn ±2.4%, Cu ±1.8%, and Sn ±1.4% with Zn having the largest cation variation. We compare data from energy dispersive X-ray (EDX) and inductively coupled plasma mass spectroscopy (ICPMS) chemical analysis methods and find that the ICPMS analysis has a consistently smaller standard deviation, an average of 0.1 lower, as this technique samples a large volume of material. We observe variation in the kesterite tetragonal lattice constants a and c, and energy bandgap Eg across the different samples, although there is no systematic change in the chemical composition. The average bandgap of as-synthesised films is 1.14 eV. We find that annealing in a sulphur rich environment has no systematic impact on the Cu/(Zn + Sn) cation ratio and leads to a decrease of −0.4 in the Zn/Sn ratio. At higher annealing temperatures, 500–600 °C, the bandgap shows a linear increase of +0.15 eV accompanied by the formation of abnormal grains and an increase in the size of the crystalline scattering domain τ, determined from the X-ray spectra, from 30–100 nm. The most dramatic changes occur in the first 0.5 hours of annealing. These findings will help in the design of fabrication strategies for higher efficiency Cu2ZnSnS4 photovoltaic devices

Rearrangement of secondary flow over spanwise heterogeneous roughness

Turbulent flow over a surface with streamwise-elongated rough and smooth stripes is studied by means of direct numerical simulation (DNS) in a periodic plane open channel with fully resolved roughness. The goal is to understand how the mean height of roughness affects the characteristics of the secondary flow formed above a spanwise heterogeneous rough surface. To this end, while the statistical properties of roughness texture as well as the width and spacing of the rough stripes are kept constant, the elevation of the smooth stripes is systematically varied in different simulation cases. Utilizing this variation, three configurations – representing protruding, recessed and an intermediate type of roughness – are analysed. In all cases, secondary flows are present and the skin friction coefficients calculated for all the heterogeneous rough surfaces are meaningfully larger than what would result from the area-weighted average of those of homogeneous smooth and rough surfaces. This drag increase appears to be linked to the strength of the secondary flow. The rotational direction of the secondary motion is shown to depend on the relative surface elevation. The present results suggest that this rearrangement of the secondary flow is linked to the spatial distribution of the spanwise-wall-normal Reynolds stress component, which carries opposing signs for protruding and recessed roughness

Modelling spanwise heterogeneous roughness through a parametric forcing approach

Inhomogeneous rough surfaces in which strips of roughness alternate with smooth-wall strips are known to generate large-scale secondary motions. Those secondary motions are strongest if the strip width is of the order of the half-channel height and they generate a spatial wall shear stress distribution whose mean value can significantly exceed the area-averaged mean value of a homogeneously smooth and rough surface. In the present paper it is shown that a parametric forcing approach (Busse & Sandham, J. Fluid Mech., vol. 712, 2012, pp. 169–202; Forooghi et al., Intl J. Heat Fluid Flow, vol. 71, 2018, pp. 200–209), calibrated with data from turbulent channel flows over homogeneous roughness, can capture the topological features of the secondary motion over protruding and recessed roughness strips (Stroh et al., J. Fluid Mech., vol. 885, 2020, R5). However, the results suggest that the parametric forcing approach roughness model induces a slightly larger wall offset when applied to the present heterogeneous rough-wall conditions. Contrary to roughness-resolving simulations, where a significantly higher resolution is required to capture roughness geometry, the parametric forcing approach can be applied with usual smooth-wall direct numerical simulation resolution resulting in less computationally expensive simulations for the study of localized roughness effects. Such roughness model simulations are employed to systematically investigate the effect of the relative roughness protrusion on the physical mechanism of secondary flow formation and the related drag increase. It is found that strong secondary motions present over spanwise heterogeneous roughness with geometrical height difference generally lead to a drag increase. However, the physical mechanism guiding the secondary flow formation, and the resulting secondary flow topology, is different for protruding roughness strips and recessed roughness strips separated by protruding smooth surface strips

Dislocation core field. I. Modeling in anisotropic linear elasticity theory

Aside from the Volterra field, dislocations create a core field, which can be modeled in linear anisotropic elasticity theory with force and dislocation dipoles. We derive an expression of the elastic energy of a dislocation taking full account of its core field and show that no cross term exists between the Volterra and the core fields. We also obtain the contribution of the core field to the dislocation interaction energy with an external stress, thus showing that dislocation can interact with a pressure. The additional force that derives from this core field contribution is proportional to the gradient of the applied stress. Such a supplementary force on dislocations may be important in high stress gradient regions, such as close to a crack tip or in a dislocation pile-up

Channel flow with large longitudinal ribs

We present data from direct numerical simulations of flow through channels containing large, longitudinal, surface-mounted, rectangular ribs at various spanwise spacings, which lead to secondary flows. It is shown that appropriate modifications to the classical log-law, predicated on a greater wetted surface area than in a plane channel, lead to a log-law-like region in the spanwise-averaged axial mean velocity profiles, even though local profiles may be very different. The secondary flows resulting from the presence of the ribs are examined and their effects discussed. Comparing our results with the literature we conclude that the sense of the secondary flows is largely independent of the particular rib spacing whether normalised by channel depth or rib width. The strength of the secondary flows, however, is shown to depend on the ratio of rib spacing to rib width and on Reynolds number. Topological features of the secondary flow structure are illustrated via a critical point analysis and shown to be characterised in all cases by a free stagnation point above the centre of the rib. Finally, we show that if the domain size is chosen as a ‘minimal channel’ size, rather than a size which allows adequate development of the usual outer layer flow structures, the secondary flows can be affected and this leads inevitably to differences in the near-rib flows so that for ribbed channels, unlike plain channels, it is unwise to use minimal domains to identify details of the near-wall flow

Translation of Anticancer Efficacy From Nonclinical Models to the Clinic

Mouse cancer models have provided critical insights into tumor biology; however, clinical translation of these findings has been challenging. This perspective posits that factors impacting on successful translation start with limitations in capturing human cancer pathophysiology and end with challenges in generating robust translatable preclinical end points. A comprehensive approach that considers clinically relevant mouse models with both an integrated biomarker strategy and a complementary modeling and simulation effort will strengthen the current oncology drug development paradigm

A New Point of View on Skin-Friction Contributions in Adverse-Pressure-gradient Turbulent Boundary Layers

Skin-friction decompositions such as the so-called FIK identity (Fukagata et al., 2002) are useful tools in identifying relevant contributions to the friction, but may also lead to results difficult to interpret when the total friction is recovered from cancellation of multiple terms with large values. We propose a new formulation of the FIK contributions related to streamwise inhomogeneity, which is derived from the convective form of the momentum equation and using the concept of dynamic pressure. We examine turbulent boundary layers subjected to various pressure-gradient conditions, including cases with drag-reducing control. The new formulation distinguishes more precisely the roles of the free-stream pressure distribution, wall-normal convection, and turbulent fluctuations. Our results allow to identify different regimes in adverse-pressure-gradient turbulent boundary layers, corresponding to different proportions of the various contributions, and suggest a possible direction towards studying the onset of mean separation