Faddeev random phase approximation applied to molecules

The Faddeev Random Phase Approximation (FRPA) is a Green’s function method which couples collective degrees of freedom to the single particle motion by resumming an infinite number of Feynman diagrams. The Faddeev technique is applied to describe the two-particle-one-hole (2p1h) and two-hole-one-particle (2h1p) Green’s function in terms of non-interacting propagators and kernels for the particle-particle (pp) and particle-hole (ph) interactions. This results in an equal treatment of the intermediary pp and ph channels. In FRPA both the pp and ph phonons are calculated on the random phase approximation (RPA) level. In this work the equations that lead to the FRPA eigenvalue problem are derived. The method is then applied to atoms, small molecules and the Hubbard model, for which the ground state energy and the ionization energies are calculated. Special attention is directed to the RPA instability in the dissociation limit of diatomic molecules and in the Hubbard model. Several solutions are proposed to overcome this problem.     

Analysis of several subcycling schemes in partitioned simulations of a strongly coupled fluid-structure interaction

Fluid-structure interaction (FSI) simulations are used extensively to calculate the vibration of structures subjected to an internal or external flow. In the case of partitioned FSI simulations, separate flow and structure solvers are used, which requires some kind of coupling between both. The time step in both solvers is typically taken the same, but this unnecessarily leads to long calculation times when the time step is small due to stability reasons in one of the two solvers. Subcycling, the procedure where the time step of one solver is chosen smaller than the time step used in the other solver, may reduce the computational cost of the FSI simulation. The subcycling procedure can be either explicit or implicit, the latter implying the use of coupling iterations in each time step. Contrary to explicit subcycling, no stability analyses of implicit subcycling schemes are found in the literature. In this paper, the temporal stability of the implicit subcycling procedure is investigated. The one-dimensional flow in an elastic cylindrical tube is studied analytically. The results of this analysis are subsequently compared to a partitioned two-dimensional axisymmetric FSI calculation with implicit coupling between the flow and structure solvers.     

An efficient quasi-Newton method for two-dimensional steady free surface flow

Steady free surface flows are of interest in the fields of marine and hydraulic engineering. Fitting methods are generally used to represent the free surface position with a deforming grid. Existing fitting methods tend to use time-stepping schemes, which is inefficient for steady flows. There also exists a steady iterative method, but that one needs to be implemented with a dedicated solver. Therefore a new method is proposed to efficiently simulate two-dimensional (2D) steady free surface flows, suitable for use in conjunction with black-box flow solvers. The free surface position is calculated with a quasi-Newton method, where the approximate Jacobian is constructed in a novel way by combining data from past iterations with an analytical model based on a perturbation analysis of a potential flow. The method is tested on two 2D cases: the flow over a bottom topography and the flow over a hydrofoil. For all simulations the new method converges exponentially and in few iterations. Furthermore, convergence is independent of the free surface mesh size for all tests.     

Control parameters of flame spreading in a fuel container

The processes involved in flame spreading over liquid fuels are subject of this work. A heat and momentum transfer analysis has been undertaken for fuel temperatures below the flash-point that confirms (within this range of temperatures studied in this work) that flame spreading is assisted by a convection pattern ahead of the flame. This assistance mechanism, which is not observed for solid fuels, is the origin (for lower temperatures) of a pulsating behaviour of the flame. A first experimental determination of the characteristic horizontal length of this assistance zone will be given. The analysis of our data lead us to conclude that flame spreading can be reduced by simultaneously preventing the formation of the convection zone and reducing the fuel surface temperature.     

Mössbauer spectroscopy on bent Si crystals

Summary We have shown through M?ssbauer spectroscopy that the electric field gradient (EFG), associated with an atomic defect, is sensitive to the bending of ultrathin Si crystals. The changes in the EFG depend on the bending direction. A direct application is the derivation of the orientation of defects that are located in the crystal’s surface region. We have used this observation for determining the configuration of Co dimers in Si. Based on the bending experiments, the pair axis is found to point in the <110> direction with respect to the host lattice. Paper presented at ICAME-95, Rimini, 10–16 September 1995.     

Fire safety on fuel containers

Fire safety on fuel containers can be improved at its initial stage if flame spreading can be controlled. Therefore, the understanding of the fundamental processes that control flame spreading will help us to determine a few control parameters that could be useful to improve security in fuel deposits. A series of experiments have been conducted in different fuel containers that helped to understand the basic mechanisms involved. A new phenomenon of convection ahead of the flame is observed in liquid fuels that do not appear in solid fuels. Finally, two control factors have been found useful to control fire spread: the initial fuel surface temperature and the convection zone observed in front of the flame. The first experimental results observed controlling these two factors led flame to spreading velocities of order 1 cm s^–1 and, in some cases, flame extinguishes.     

Off-Specular Synchrotron Mössbauer Reflectometry: A Novel Tool for Studying the Domain Structure in Antiferromagnetic Multilayers

The off-specular (diffuse) nuclear resonant reflectivity of synchrotron radiation is a sensitive measure of the lateral autocorrelation of the magnetisation in thin films and multilayers. The width of the diffuse scattering peak measured at an electronically forbidden reflection is inversely proportional to the in-plane correlation length of the magnetisation direction. The average size of the in-plane antiferromagnetic domains is determined in different states of the same Fe/Cr superlattice. The hyperfine magnetic fields in coexisting small and large domains are measured independently. This revised version was published online in August 2006 with corrections to the Cover Date.     

Ultrathin Fe layers on Ag (1 0 0) surface

Iron layers (0.15-10 ML thick) deposited on Ag (1 0 0) substrates were investigated by conversion electron Mössbauer spectrometry over a broad temperature range. The layers were characterized by scanning tunneling microscopy. Different forms of the layers, depending on their thickness, were observed. Minimum roughness of the layers were found at 0.15 and 10 ML thickness values. The Mössbauer spectra showed systematic thickness dependence. At low thickness values, broad doublets were observed, while above 6 ML, magnetic split spectra appeared at room temperature. At low temperatures, magnetically split spectra appeared with parameter values characteristic of Fe-Ag and Fe-Fe atomic interactions. The hyperfine split spectra indicated magnetic anisotropy and an enhanced saturation hyperfine magnetic field of ?40 T. The latter value is the highest ever measured for iron in thin layers.     

Interlayer exchange coupling,crystalline and magnetic structure in Fe/CsCl–FeSi multilayers grown by molecular beam epitaxy

Crystalline and magnetic structure as well as the interlayer exchange coupling in MBE grown Fe/FeSi multilayers are investigated. From conversion electron Mössbauer spectroscopy and ion beam channeling measurements the spacer FeSi material is found to be stabilized in a crystalline metastable metallic FeSi phase with the CsCl structure. Strong non-oscillatory interlayer exchange coupling is identified with magnetometry and synchrotron Mössbauer reflectometry. From the fits of the time spectrum and the resonant ?—? scans a model for the sublayer magnetization of the multilayer is deduced.