Cooperative mixing induced surface roughening in bilayer metals: a possible novel surface damage mechanism

Molecular dynamics simulations have been used to study a collective atomic transport phenomenon by repeated Ar$^+$ irradiations in the Ti/Pt interfacial system. The ion-induced injection of surface atoms to the bulk, the ejection of bulk atoms to the top layers together with surface erosion is strongly enhanced by interfacial mixing. This process leads to a dense interfacial material, and broadening of the interface region. The process scales with the relative difference of the atomic masses. We find that surface roughening and interfacial mixing is strongly coupled via an enhanced counterflow material transport normal to the surface which might be a novel surface damage mechanism. This cooperative phenomenon is active when the bilayer system is subjected to a high dose ion irradiation (multiple ion irradiations) and leads to surface cavity growth.Comment: 6 pages, 6 figures. accepted in Nucl. Instrum. Meth.

Line formation in solar granulation: II. The photospheric Fe abundance

The solar photospheric Fe abundance has been determined using realistic ab initio 3D, time-dependent, hydrodynamical model atmospheres. The study is based on the excellent agreement between the predicted and observed line profiles directly rather than equivalent width, since the intrinsic Doppler broadening from the convective motions and oscillations provide the necessary non-thermal broadening. Thus, three of the four hotly debated parameters (equivalent widths, microturbulence and damping enhancement factors) in the center of the recent solar Fe abundance dispute regarding FeI lines no longer enter the analysis, leaving the transition probabilities as the main uncertainty. Both FeI (using the samples of lines of both the Oxford and Kiel studies) and FeII lines have been investigated, which give consistent results: log FeI = 7.44 +- 0.05 and log FeII = 7.45 +- 0.10. Also the wings of strong FeI lines return consistent abundances, log FeII = 7.42 +- 0.03, but due to the uncertainties inherent in analyses of strong lines we give this determination lower weight than the results from weak and intermediate strong lines. In view of the recent slight downward revision of the meteoritic Fe abundance log Fe = 7.46 +- 0.01, the agreement between the meteoritic and photospheric values is very good, thus appearingly settling the debate over the photospheric Fe abundance from FeI lines.Comment: Accepted for A&

DISPATCH: A Numerical Simulation Framework for the Exa-scale Era. I. Fundamentals

We introduce a high-performance simulation framework that permits the semi-independent, task-based solution of sets of partial differential equations, typically manifesting as updates to a collection of `patches' in space-time. A hybrid MPI/OpenMP execution model is adopted, where work tasks are controlled by a rank-local `dispatcher' which selects, from a set of tasks generally much larger than the number of physical cores (or hardware threads), tasks that are ready for updating. The definition of a task can vary, for example, with some solving the equations of ideal magnetohydrodynamics (MHD), others non-ideal MHD, radiative transfer, or particle motion, and yet others applying particle-in-cell (PIC) methods. Tasks do not have to be grid-based, while tasks that are, may use either Cartesian or orthogonal curvilinear meshes. Patches may be stationary or moving. Mesh refinement can be static or dynamic. A feature of decisive importance for the overall performance of the framework is that time steps are determined and applied locally; this allows potentially large reductions in the total number of updates required in cases when the signal speed varies greatly across the computational domain, and therefore a corresponding reduction in computing time. Another feature is a load balancing algorithm that operates `locally' and aims to simultaneously minimise load and communication imbalance. The framework generally relies on already existing solvers, whose performance is augmented when run under the framework, due to more efficient cache usage, vectorisation, local time-stepping, plus near-linear and, in principle, unlimited OpenMP and MPI scaling.Comment: 17 pages, 8 figures. Accepted by MNRA

Abundance Analysis of the Halo Giant HD122563 with Three-Dimensional Model Stellar Atmospheres

We present a preliminary local thermodynamic equilibrium (LTE) abundance analysis of the template halo red giant HD122563 based on a realistic, three-dimensional (3D), time-dependent, hydrodynamical model atmosphere of the very metal-poor star. We compare the results of the 3D analysis with the abundances derived by means of a standard LTE analysis based on a classical, 1D, hydrostatic model atmosphere of the star. Due to the different upper photospheric temperature stratifications predicted by 1D and 3D models, we find large, negative, 3D-1D LTE abundance differences for low-excitation OH and Fe I lines. We also find trends with lower excitation potential in the derived Fe LTE abundances from Fe I lines, in both the 1D and 3D analyses. Such trends may be attributed to the neglected departures from LTE in the spectral line formation calculations.Comment: 4 pages, 4 figures, contribution to proceedings for Joint Discussion 10 at the IAU General Assembly, Rio de Janeiro, Brazil, August 200

The effects of numerical resolution on hydrodynamical surface convection simulations and spectral line formation

The computationally demanding nature of radiative-hydrodynamical simulations of stellar surface convection warrants an investigation of the sensitivity of the convective structure and spectral synthesis to the numerical resolution and dimension of the simulations, which is presented here. With too coarse a resolution the predicted spectral lines tend to be too narrow, reflecting insufficient Doppler broadening from the convective motions, while at the currently highest affordable resolution the line shapes have converged essentially perfectly to the observed profiles. Similar conclusions are drawn from the line asymmetries and shifts. In terms of abundances, weak FeI and FeII lines show a very small dependence (~0.02 dex) while for intermediate strong lines with significant non-thermal broadening the sensitivity increases (~0.10 dex). Problems arise when using 2D convection simulations to describe an inherent 3D phenomenon, which translates to inaccurate atmospheric velocity fields and temperature and pressure structures. In 2D the theoretical line profiles tend to be too shallow and broad compared with the 3D calculations and observations, in particular for intermediate strong lines. In terms of abundances, the 2D results are systematically about 0.1 dex lower than for the 3D case for FeI lines. Furthermore, the predicted line asymmetries and shifts are much inferior in 2D. Given these shortcomings and computing time considerations it is better to use 3D simulations of even modest resolution than high-resolution 2D simulations.Comment: Accepted for A&

Does the thermal spike affect low-energy ion-induced interfacial mixing?

Molecular dynamics simulations have been used to obtain the three-dimensional distribution of interfacial mixing and cascade defects in Ti/Pt multilayer system due to single 1 keV $Ar^+$ impacts at grazing angle of incidence. The Ti/Pt system was chosen because of its relatively high heat of mixing in the binary alloy and therefore a suitable candidate for testing the effect of heat of mixing on ion-beam mixing. However, the calculated mixing profile is not sensitive to the heat of mixing. Therefore the thermal spike model of mixing is not fully supported under these irradiation conditions. Instead we found that the majority of mixing occurs after the thermal spike during the relaxation process. These conclusions are supported by liquid, vacancy as well as adatom analysis. The interfacial mixing is in various aspects anomalous in this system: the time evolution of mixing is leading to a phase delay for Ti mixing, and Pt exhibits an unexpected double peaked mixing evolution. The reasons to these effects are discussed.Comment: 7 pages, 12 figures, Nucl. Instr. Meth. B211, 524. (2003