Dislocation subgrain structures and modeling the plastic hardening of metallic single crystals

A single crystal plasticity theory for insertion into finite element simulation is formulated using sequential laminates to model subgrain dislocation structures. It is known that local models do not adequately account for latent hardening, as latent hardening is not only a material property, but a nonlocal property (e.g. grain size and shape). The addition of the nonlocal energy from the formation of subgrain structure dislocation walls and the boundary layer misfits provide both latent and self-hardening of a crystal slip. Latent hardening occurs as the formation of new dislocation walls limits motion of new mobile dislocations, thus hardening future slip systems. Self-hardening is accomplished by an evolution of the subgrain structure length scale. The substructure length scale is computed by minimizing the nonlocal energy. The minimization of the nonlocal energy is a competition between the dislocation wall energy and the boundary layer energies. The nonlocal terms are also directly minimized within the subgrain model as they affect deformation response. The geometrical relationship between the dislocation walls and slip planes affecting the dislocation mean free path is taken into account, giving a first-order approximation to shape effects. A coplanar slip model is developed due to requirements while modeling the subgrain structure. This subgrain structure plasticity model is noteworthy as all material parameters are experimentally determined rather than fit. The model also has an inherit path dependence due to the formation of the subgrain structures. Validation is accomplished by comparison with single crystal tension test results

Observational and theoretical studies of the evolving structure of baroclinic waves

Dynamical processes involved in comma cloud formation, and passive tracer evolution in a baroclinic wave are discussed. An analytical solution was obtained demonstrating the complex nongeostrophic flow pattern involved in the redistribution of low level constituents in a finite amplitude baroclinic wave, and in the formation of the typical humidity and cloud distributions in such a wave. Observational and theoretical studies of blocking weather patterns in middle latitude flows were studied. The differences in the energy and enstrophy cascades in blocking and nonblocking situations were shown. It was established that pronounced upscale flow of both of these quantities, from intermediate to planetary scales, occurs during blocking episodes. The upscale flux of enstrophy, in particular, suggests that the persistence of blocking periods may be due to reduced dissipation of the large scale circulation and therefore entail some above normal predictability

Ammonia emissions from deciduous forest after leaf fall

The understanding of biochemical feedback mechanisms in the climate system is lacking knowledge in relation to bi-directional ammonia (NH3) exchange between natural ecosystems and the atmosphere. We therefore study the atmospheric NH3 fluxes during a 25-day period during autumn 2010 (21 October to 15 November) for the Danish beech forest Lille Bøgeskov to address the hypothesis that NH3 emissions occur from deciduous forests in relation to leaf fall. This is accomplished by using observations of vegetation status, NH3 fluxes and model calculations. Vegetation status was observed using plant area index (PAI) and leaf area index (LAI). NH3 fluxes were measured using the relaxed eddy accumulation (REA) method. The REA-based NH3 concentrations were compared to NH3 denuder measurements. Model calculations of the atmospheric NH3 concentration were obtained with the Danish Ammonia MOdelling System (DAMOS). The relative contribution from the forest components to the atmospheric NH3 flux was assessed using a simple two-layer bi-directional canopy compensation point model. A total of 57.7% of the fluxes measured showed emission and 19.5% showed deposition. A clear tendency of the flux going from deposition of −0.25 ± 0.30 μg NH3-N m−2 s−1 to emission of up to 0.67 ± 0.28 μg NH3-N m−2 s−1 throughout the measurement period was found. In the leaf fall period (23 October to 8 November), an increase in the atmospheric NH3 concentrations was related to the increasing forest NH3 flux. Following leaf fall, the magnitude and temporal structure of the measured NH3 emission fluxes could be adequately reproduced with the bi-directional resistance model; it suggested the forest ground layer (soil and litter) to be the main contributing component to the NH3 emissions. The modelled concentration from DAMOS fits well the measured concentrations before leaf fall, but during and after leaf fall, the modelled concentrations are too low. The results indicate that the missing contribution to atmospheric NH3 concentration from vegetative surfaces related to leaf fall are of a relatively large magnitude. We therefore conclude that emissions from deciduous forests are important to include in model calculations of atmospheric NH3 for forest ecosystems. Finally, diurnal variations in the measured NH3 concentrations were related to meteorological conditions, forest phenology and the spatial distribution of local anthropogenic NH3 sources. This suggests that an accurate description of ammonia fluxes over forest ecosystems requires a dynamic description of atmospheric and vegetation processes

Reflexion M\"ossbauer analysis of the in situ oxidation products hydroxycarbonate green rust

The purpose of this study is to determine the nature of the oxidation products of FeII-III hydroxycarbonate FeII4FeIII2(OH)12CO3~3H2O (green rust GR(CO32-)) by using the miniaturised M\"ossbauer spectrometer MIMOS II. Two M\"ossbauer measurements methods are used: method (i) with green rust pastes coated with glycerol and spread into Plexiglas sample holders, and method (ii) with green rust pastes in the same sample holders but introduced into a gas-tight cell with a beryllium window under a continuous nitrogen flow. Method (ii) allows us to follow the continuous deprotonation of GR(CO32-) into the fully ferric deprotonated form FeIII6O4(OH)8CO3~3H2O by adding the correct amount of H2O2, without any further oxidation or degradation of the samples

The short-time self-diffusion coefficient of a sphere in a suspension of rigid rods

The short--time self diffusion coefficient of a sphere in a suspension of rigid rods is calculated in first order in the rod volume fraction. For low rod concentrations the correction to the Einstein diffusion constant of the sphere is a linear function of the rod volume fraction with the slope proportional to the equilibrium averaged mobility diminution trace of the sphere interacting with a single freely translating and rotating rod. The two--body hydrodynamic interactions are calculated using the so--called bead model in which the rod is replaced by a stiff linear chain of touching spheres. The interactions between spheres are calculated numerically using the multipole method. Also an analytical expression for the diffusion coefficient as a function of the rod aspect ratio is derived in the limit of very long rods. We show that in this limit the correction to the Einstein diffusion constant does not depend on the size of the tracer sphere. The higher order corrections depending on the applied model are computed numerically. An approximate expression is provided, valid for a wide range of aspect ratios.Comment: 11 pages, 6 figure

Method for locating low-energy solutions within DFT+U

The widely employed DFT+U formalism is known to give rise to many self-consistent yet energetically distinct solutions in correlated systems, which can be highly problematic for reliably predicting the thermodynamic and physical properties of such materials. Here we study this phenomenon in the bulk materials UO_2, CoO, and NiO, and in a CeO_2 surface. We show that the following factors affect which self-consistent solution a DFT+U calculation reaches: (i) the magnitude of U; (ii) initial correlated orbital occupations; (iii) lattice geometry; (iv) whether lattice symmetry is enforced on the charge density; and (v) even electronic mixing parameters. These various solutions may differ in total energy by hundreds of meV per atom, so identifying or approximating the ground state is critical in the DFT+U scheme. We propose an efficient U-ramping method for locating low-energy solutions, which we validate in a range of test cases. We also suggest that this method may be applicable to hybrid functional calculations

Different quantization mechanisms in single-electron pumps driven by surface acoustic waves

We have studied the acoustoelectric current in single-electron pumps driven by surface acoustic waves. We have found that in certain parameter ranges two different sets of quantized steps dominate the acoustoelectric current versus gate-voltage characteristics. In some cases, both types of quantized steps appear simultaneously though at different current values, as if they were superposed on each other. This could indicate two independent quantization mechanisms for the acoustoelectric current.Comment: 6 pages, 3 figure