The role of the local environment in determining the sizes of the magnetic moments in Fe3Al

A local environment approach is used to calculate the sizes of the magnetic moments in ordered Fe₃Al. A simple model based on a LCAO model and Stoner theory gives results in good agreement with experiment. Calculations were performed self-consistently using the recursion method. The role of the aluminium is investigated and it is shown that it is essential to include the aluminium sp band but the results are insensitive to its details.     

An interpretation of structural sorting diagrams for AB type compounds using molecular orbital ideas

The factors governing the structure adopted by a particular AB compound are investigated by deriving two parameters reflecting aspects of the interaction between A and B, using simple molecular orbital ideas, which can be quantified by use of atomic parameters derived from pseudopotential theory. A plot of the values of these two parameters, for a large database of compounds, produces a remarkable topological clustering of AB compounds with the same structure. This structural sorting can also be effected for nonoctet AB compounds if the number of electrons is taken into account. These parameters are related to other indices, R_σ, R_π, previously used by Bloch, Zunger, Phillips et al. to construct structural sorting diagrams. Hence we find a justification for the success of such displays, and shed light on the reasons underpinning structural preference, in terms of the number of valence electrons, and the relative positions of the energy levels of the constituent atoms. There appear to be strong similarities between the electronic reasons behind atomic site preferences in molecules and this site preference or coordination number problem in solids.     

Absolute measurement of an atomic cascade rate using a two photon coincidence technique. Application to the 4p21S0 -4s4p 1P1 -4s21S0 cascade of calcium excited by a two photon absorption

The two photon coincidence technique yields an absolute measurement of a cascade decay rate without knowing the detection efficiency of each detector. This method is applied to calcium atoms in an atomic beam excited to the 4p²¹S₀ state, and decaying via the resonant ¹P₁ state; it yields the excitation rate of the upper 4p²¹S₀ level. Since the excitation process (two photon absorption) is controlled, one can compute the excitation rate of the upper level as a function of the transition probabilities in the cascade. The lower transition is well known and we can therefore deduce the transition probability for the 4p²¹S₀ -4s4p ¹P₁, transition which previously had not been accurately determined. The preliminary measurements yield a line strength s = 0.98 ± 0.3 au in good agreement with a recent measurement of the lifetime of the 4p²¹S₀ state.     

Dual hologram interferometry

This report describes dual hologram interferometry, a new electro-optic technique used to calculate two-dimensional density distributions from measurable changes in index of refraction. Using this technique, two scenes recorded at different times are stored in separate holograms. One hologram contains reference data depicting the subject in an undisturbed state and the other hologram describes the same subject in a test or disturbed condition. Desired interference patterns are obtained by super-imposing the two separate scenes which are simultaneously reconstructed from each hologram. Specific interferograms, infinite fringe and various finite fringe patterns, are obtained by carefully regulating the optical attitude between the holograms and the reference beam during reconstruction of the scenes. In this project, dual hologram interferometry is used to describe quantitatively free convection from a uniformly heated right circular cylinder. Temperature distributions through the boundary layer and local heat transfer coefficients are determined at different azimuth positions. The results are compared both to experimental data obtained from another holographic technique and to a theoretical prediction of this specific test. This investigation shows that dual hologram interferometry accurately records changes in index of refraction which means the technique can be used to accurately measure experimental fluid flow data.     

Infinite-Dimensional Black-Scholes Equation with Hereditary Structure

This paper considers the option pricing problem for contingent claims of the European type in a (B,S)-market in which the stock price and the asset in the riskless bank account both have hereditary structures. The Black-Scholes equation for the classical option pricing problem is generalized to an infinite-dimensional equation to include the effects of time delay in the evolution of the financial market as well as a very general payoff function. A computational algorithm for the solution is also obtained via a double sequence of polynomials of a certain bounded linear functional on a Banach space and the time variable.     

Monte Carlo simulations of star-branched polyelectrolyte micelles

The concentration profiles of monomers and counterions in star-branched polyelectrolyte micelles are calculated through Monte Carlo simulations, using the freely jointed chain model. We have investigated the onset of different regimes corresponding to the spherical and Manning condensation of counterions as a function of the strength of the Coulomb coupling. The Monte Carlo results are in fair agreement with the predictions of Self-Consistent-Field analytical models. We have simulated a real system of diblock copolymer micelles of (sodium-polystyrene-sulfonate)(NaPSS)-(polyethylene-propylene)(PEP) with f = 54 hydrophilic branches of N = 251 monomers at room temperature in salt-free solution. The calculated form factor compares nicely with our neutron scattering data. Received 18 July 2002 and Received in final form 11 October 2002 RID="a" ID="a"e-mail: roger@drecam.saclay.cea.fr     

Heterolayer mobility in the Bloch-Grüneisen range

It is shown that, for two-dimensional heterolayer conduction at low temperatures, the phonon-scattering contribution to the reciprocal of the ohmic mobility has a Bloch-Grüneisen regime, for low enough temperatures T, in which the deformation coupling gives a term proportional to T⁷ and (for polar semiconductors) piezoelectric coupling gives a term proportional to T⁵. It is pointed out that there could be an intermediate temperature range with a slower T dependence.     

Coupled Models and Parallel Simulations for Three-Dimensional Full-Stokes Ice Sheet Modeling

A three-dimensional full-Stokes computational model is considered for determining the dynamics,temperature,and thickness of ice sheets.The goveming thermomechanical equations consist of the three-dimensional full-Stokes system with nonlinear rheology for the momentum,an advective-diffusion energy equation for temperature evolution,and a mass conservation equation for ice-thickness changes.Here,we discuss the variable resolution meshes,the finite element discretizations,and the parallel algorithms employed by the model components.The solvers are integrated through a well-designed coupler for the exchange of parametric data between components.The discretization utilizes high-quality,variable-resolution centroidal Voronoi Delaunay triangulation meshing and existing parallel solvers.We demonstrate the gridding technology,discretization schemes,and the efficiency and scalability of the parallel solvers through computational experiments using both simplified geometries arising from benchmark test problems and a realistic Greenland ice sheet geometry.     

Implementation of a variable block Davidson method with deflation for solving large sparse eigenproblems

The Davidson method is a preconditioned eigenvalue technique aimed at computing a few of the extreme (i.e., leftmost or rightmost) eigenpairs of large sparse symmetric matrices. This paper describes a software package which implements a deflated and variable-block version of the Davidson method. Information on how to use the software is provided. Guidelines for its upgrading or for its incorporation into existing packages are also included. Various experiments are performed on an SGI Power Challenge and comparisons with ARPACK are reported. This revised version was published online in June 2006 with corrections to the Cover Date.     

Diffusion tensor parameters and principal eigenvector coherence: Relation to b-value intervals and field strength

Diffusion-weighted MRI images acquired at b-value greater than 1000 s mm^− 2 measure the diffusion of a restricted pool of water molecules. High b-value images are accompanied by a reduction in signal-to-noise ratio (SNR) due to the application of large diffusion gradients. By fitting the diffusion tensor model to data acquired at incremental b-value intervals, we determined the effect of SNR on tensor parameters in normal human brains, in vivo. In addition, we also investigated the impact of field strength on the diffusion tensor model. Data were acquired at 1.5 and 3 T, at b-values 0, 1000, 2000 and 3000 s mm^− 2 in twenty diffusion-sensitised directions. Fractional anisotropy (FA), mean diffusivity (MD) and principal eigenvector coherence (κ) were calculated from diffusion tensors fitted between datasets with b-values 0–1000, 0–2000, 0–3000, 1000–2000 and 2000–3000 s mm^− 2. Field strength and b-value effects on diffusion parameters were analysed in white and grey matter regions of interest. Decreases in FA, κ and MD were found with increasing b-value in white matter. Univariate analysis showed a significant increase in FA with increasing field strength in highly organised white matter. These results suggest there are significant differences in diffusion parameters at 1.5 and 3 T and that the optimal results, in terms of the highest values of FA in white matter, are obtained at 3 T with a maximum b = 1000 s mm^− 2.