Relaxation and reconstruction on (111) surfaces of Au, Pt, and Cu

We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic structure calculations using the density functional theory (DFT), in a slab geometry with periodic boundary conditions. We have estimated the stability towards a quasi-one-dimensional reconstruction by using the calculated quantities as parameters in a one-dimensional Frenkel-Kontorova model. On all surfaces we have found an intrinsic tensile stress. This stress is large enough on Au and Pt surfaces to lead to a reconstruction in which a denser surface layer is formed, in agreement with experiment. The experimentally observed differences between the dense reconstruction pattern on Au(111) and a sparse structure of stripes on Pt(111) are attributed to the details of the interaction potential between the first layer of atoms and the substrate.Comment: 8 pages, 3 figures, submitted to Physical Review

Necessary conditions for variational regularization schemes

We study variational regularization methods in a general framework, more precisely those methods that use a discrepancy and a regularization functional. While several sets of sufficient conditions are known to obtain a regularization method, we start with an investigation of the converse question: How could necessary conditions for a variational method to provide a regularization method look like? To this end, we formalize the notion of a variational scheme and start with comparison of three different instances of variational methods. Then we focus on the data space model and investigate the role and interplay of the topological structure, the convergence notion and the discrepancy functional. Especially, we deduce necessary conditions for the discrepancy functional to fulfill usual continuity assumptions. The results are applied to discrepancy functionals given by Bregman distances and especially to the Kullback-Leibler divergence.Comment: To appear in Inverse Problem

Mathematical Modelling of Optical Coherence Tomography

In this chapter a general mathematical model of Optical Coherence Tomography (OCT) is presented on the basis of the electromagnetic theory. OCT produces high resolution images of the inner structure of biological tissues. Images are obtained by measuring the time delay and the intensity of the backscattered light from the sample considering also the coherence properties of light. The scattering problem is considered for a weakly scattering medium located far enough from the detector. The inverse problem is to reconstruct the susceptibility of the medium given the measurements for different positions of the mirror. Different approaches are addressed depending on the different assumptions made about the optical properties of the sample. This procedure is applied to a full field OCT system and an extension to standard (time and frequency domain) OCT is briefly presented.Comment: 28 pages, 5 figures, book chapte

Simulations of energetic beam deposition: from picoseconds to seconds

We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single deposition event. We have implemented the method using the effective medium theory as a model potential for the atomic interactions, and present simulations for Ag/Ag(111) and Pt/Pt(111) for incoming energies up to 35 eV. The method is capable of following the growth of several monolayers at realistic growth rates of 1 monolayer per second, correctly accounting for both energy-induced atomic mobility and thermal surface diffusion. We find that the energy influences island and step densities and can induce layer-by-layer growth. We find an optimal energy for layer-by-layer growth (25 eV for Ag), which correlates with where the net impact-induced downward interlayer transport is at a maximum. A high step density is needed for energy induced layer-by-layer growth, hence the effect dies away at increased temperatures, where thermal surface diffusion reduces the step density. As part of the development of the method, we present molecular dynamics simulations of single atom-surface collisions on flat parts of the surface and near straight steps, we identify microscopic mechanisms by which the energy influences the growth, and we discuss the nature of the energy-induced atomic mobility

Self-diffusion along step bottoms on Pt(111)

First-principles total energies of periodic vicinals are used to estimate barriers for Pt-adatom diffusion along straight and kinked steps on Pt(111), and around a corner where straight steps intersect. In all cases studied, hopping diffusion has a lower barrier than concerted substitution. In conflict with simulations of dendritic Pt island formation on Pt(111), hopping from a corner site to a step whose riser is a (111)-micro facet is predicted to be more facile than to one whose riser is a (100)

The Prevalence of Immunologic Injury in Renal Allograft Recipients with De Novo Proteinuria

Post-transplant proteinuria is a common complication after renal transplantation; it is associated with reduced graft and recipient survival. However, the prevalence of histological causes has been reported with considerable variation. A clinico-pathological re-evaluation of post-transplant proteinuria is necessary, especially after dismissal of the term “chronic allograft nephropathy,” which had been considered to be an important cause of proteinuria. Moreover, urinary protein can promote interstitial inflammation in native kidney, whether this occurs in renal allograft remains unknown. Factors that affect the graft outcome in patients with proteinuria also remain unclear. Here we collected 98 cases of renal allograft recipients who developed proteinuria after transplant, histological features were characterized using Banff scoring system. Cox proportional hazard regression models were used for graft survival predictors. We found that transplant glomerulopathy was the leading (40.8%) cause of post-transplant proteinuria. Immunological causes, including transplant glomerulopathy, acute rejection, and chronic rejection accounted for the majority of all pathological causes of proteinuria. Nevertheless, almost all patients that developed proteinuria had immunological lesions in the graft, especially for interstitial inflammation. Intraglomerular C3 deposition was unexpectedly correlated with the severity of proteinuria. Moreover, the severity of interstitial inflammation was an independent risk factor for graft loss, while high level of hemoglobin was a protective factor for graft survival. This study revealed a predominance of immunological parameters in renal allografts with post-transplant proteinuria. These parameters not only correlate with the severity of proteinuria, but also with the outcome of the graft