Low density approximation for diffusion annealing

The problem of annealing of Frenkel-pairs in electron irradiated fee metals due to diffusion of interstitials is treated starting from exact equations for single particle densities, pair densities, etc. The mobile interstitials are considered to interact with vacancies (leading to recombination), impurity atoms (leading to interstitial-impurity complexes) and with each other (leading to interstitial clusters).

By using the superposition approximation, i.e. replacing three-particle probabilities by products of two-particle probabilities we obtain generalized Waite equations. For low defect densities the annealing is at different times governed by different processes. For short times the important process is the recombination of an interstitial with the near-by correlated vacancy generated by the same electron impact event, the so-called correlated recovery. For long times the remaining interstitials undergo long range migration and interact with uncorrelated sinks. During this process interstitial impurity complexes and interstitial clusters are formed.

The time dependence of the defect densities, the remaining fraction of defects after completion of diffusion annealing and the size distribution of interstitial clusters are calculated. Detailed comparison with experiments in Cu and Pt will be made.     

Parallel computation of two-point boundary-value problems via particular solutions

Nonlinear two-point boundary-value problems (TPBVP) can be reduced to the iterative solution of a sequence of linear problems by means of quasilinearization techniques. Therefore, the efficient solution of linear problems is the key to the efficient solution of nonlinear problems.Among the techniques available for solving linear two-point boundary-value problems, the method of particular solutions (MPS) is particularly attractive in that it employs only one differential system, the original nonhomogeneous system, albeit with different initial conditions. This feature of MPS makes it ideally suitable for implementation on parallel computers in that the following requirements are met: the computational effort is subdivided into separate tasks (particular solutions) assigned to the different processors; the tasks have nearly the same size; there is little intercommunication between the tasks.For the TPBVP, the speedup achievable is ofO(n), wheren is the dimension of the state vector, hence relatively modest for the differential systems of interest in trajectory optimization and guidance. This being the case, we transform the TPBVP into a multi-point boundary-value problem (MPBVP) involvingm time subintervals, withm–1 continuity conditions imposed at the interface of contiguous subintervals. For the MPBVP, the speedup achievable is ofO(mn), hence substantially higher than that achievable for the TPBVP. It reduces toO(m) if the parallelism is implemented only in the time domain and not in the state domain.A drawback of the multi-point approach is that it requires the solution of a large linear algebraic system for the constants of the particular solutions. This drawback can be offset by exploiting the particular nature of the interface conditions: if the vector of constants for the first subinterval is known, the vector of constants for the subsequent subintervals can be obtained with linear transformations. Using decomposition techniques together with the discrete version of MPS, the size of the linear algebraic system for the multi-point case becomes the same as that for the two-point case.Numerical tests on the Intel iPSC/860 computer show that substantial speedup can be achieved via parallel algorithms vis-a-vis sequential algorithms. Therefore, the present technique has considerable interest for real-time trajectory optimization and guidance.Dedicated to the Memory of Professor Jan M. SkowronskiThis paper, based on Refs. 1–3, is a much condensed version of the material contained in these references.The technical assistance of the Research Center on Parallel Computation of Rice University, Houston, Texas is gratefully acknowledged.     

In situ study of self-ion irradiation damage in W and W–5Re at 500 °C

In situ self-ion irradiations (150?keV?W⁺) have been carried out on W and W–5Re at 500?°C, with doses ranging from 10¹⁶ to 10¹⁸ W⁺m^?2 (～1.0?dpa). Early damage formation (10¹⁶W⁺m^?2) was observed in both materials. Black–white contrast experiments and image simulations using the TEMACI software suggested that vacancy loops were formed within individual cascades, and thus, the loop nucleation mechanism is likely to be ‘cascade collapse’. Dynamic observations showed the nucleation and growth of interstitial loops at higher doses, and that elastic loop interactions may involve changes in loop Burgers vector. Elastic interactions may also promote loop reactions such as absorption or coalescence or loop string formation. Loops in both W and W–5Re remained stable after annealing at 500?°C. One-dimensional hopping of loops (b?=?1/2 ?111>) was only seen in W. At the final dose (10¹⁸W⁺m^?2), a slightly denser damage microstructure was seen in W–5Re. Both materials had about 3–4?×?10¹⁵ loops m^?2. Detailed post-irradiation analyses were carried out for loops of size???4?nm. Both b?=?1/2 ?111? (～75%) and b?= ?100> (～25%) loops were present. Inside–outside contrast experiments were performed under safe orientations to determine the nature of loops. The interstitial-to-vacancy loop ratio turned out close to unity for 1/2 ?111? loops in W, and for both 1/2 ?111? and ?100? loops in W–5Re. However, interstitial loops were dominant for ?100? loops in W. Re seemed to restrict loop mobility, leading to a smaller average loop size and a higher number density in the W-Re alloy.     

Generalized exterior boundary-value problems and optimization for the Helmholtz equation

A class of radiation problems is considered for the Helmholtz equation in exterior domains bounded by a smooth surface on which Dirichlet, Neumann, or Robin boundary conditions are imposed. The problem of finding the boundary data which maximizes far field power in a restricted subset of far field directions is formulated as a constrained maximization problem. Existence of an optimal solution in a variety of control domains is established. The particular case when the boundary is circular and the control domain is the unit ball inL ² is treated in detail. An algorithm for constructing the optimal solution is derived and used to obtain explicit numerical results.This work was supported by the US Air Force under Grant No. AFOSR 81-0156. The work was completed while the first author was on leave to the Institut für Numerische und Angewandte Mathematik, Universität Göttingen, Göttingen, BRD.     

Adaptive nonparametric estimation of a multivariate regression function

We consider the kernel estimation of a multivariate regression function at a point. Theoretical choices of the bandwidth are possible for attaining minimum mean squared error or for local scaling, in the sense of asymptotic distribution. However, these choices are not available in practice. We follow the approach of Krieger and Pickands (Ann. Statist.9 (1981) 1066–1078) and Abramson (J. Multivariate Anal.12 (1982), 562–567) in constructing adaptive estimates after demonstrating the weak convergence of some error process. As consequences, efficient data-driven consistent estimation is feasible, and data-driven local scaling is also feasible. In the latter instance, nearest-neighbor-type estimates and variance-stabilizing estimates are obtained as special cases.     

Pierre Turq,an inspirational scientist in charge and at interfaces

Pierre Turq has made decisive contributions to the theory and to the multiscale simulation of charged systems, such as molten salts, electrolyte solutions and colloidal suspensions, in the bulk, at interfaces and under confinement. His research line focussed on dynamical properties and was characterised by constant efforts to connect his theoretical work to both experiments and practical applications. In this article, his colleagues and former students pay a tribute to his past and current research interests by illustrating some recent developments accomplished in his laboratory.     

Effect of Co2+ on the growth,optical properties and laser damage threshold of potential nonlinear optical l-alanine single crystal

Good transparent bulk single crystals of pure l-alanine (LA) and cobalt doped LA crystals have been synthesized and successfully grown by slow-cooling method from their aqueous solutions. The concentration of metal dopants in the mother solution with 0.5 mol% for cobalt was carried out individually and crystals were obtained with well defined morphology. The as grown metal doped and pure single crystals were characterized by single crystal XRD studies which confirm that the incorporation of metallic dopants has not changed the basic structure of the parent crystal. The absorption of these crystals was analyzed and the result confirms that they possess low absorption in the range 230–1100 nm. Fourier transform infrared (FTIR) spectroscopy was carried out to investigate the molecular vibrations of these crystals and to confirm the incorporation of the dopants. The thermal properties have been studied by TGA/DTA curves. The EDAX measurement and surface morphology were studied for pure and metal doped LA crystals. The second harmonic generation (SHG) signals were observed using Nd: YAG laser with fundamental wavelength of 1064 nm in pure and metal doped crystals. The laser damage threshold was measured for pure and metal doped LA crystals and also tested by using a Q-switched Nd: YAG laser showed enhanced LDT value for metal (Co²⁺) doped LA crystal compared to pure LA crystal due to the metallic substitutions thus proving their useful candidature for nonlinear optical applications.     

Asymptotic Uniqueness of Best Rational Approximants of Given Degree to Markov Functions in L 2 of the Circle

We improve over a sufficient condition given in [8] for uniqueness of a nondegenerate critical point in best rational approximation of prescribed degree over the conjugate-symmetric Hardy space of the complement of the disk. The improved condition connects to error estimates in AAK approximation, and is necessary and sufficient when the function to be approximated is of Markov type. For Markov functions whose defining measure satisfies the Szego condition, we combine what precedes with sharp asymptotics in multipoint Padé approximation from [43], [40] in order to prove uniqueness of a critical point when the degree of the approximant goes large. This lends perspective to the uniqueness issue for more general classes of functions defined through Cauchy integrals.     

Angular Anisotropy of the Fission Fragments in the Dinuclear System Mo del

A theoretical evaluation of the collective excitation spectra of nucleus at large deformations is possible within the framework of the dinuclear system (DNS) model, which treats the wave function of the fissioning nucleus as a superposition of a mononucleus configuration and two-cluster configurations in a dynamical way, permitting exchange of nucleons between clusters. In this work the method of calculation of the potential energy and the collective spectrum of fissioning nucleus at scission point is presented. Combining the DNS model calculations and the statistical model of fission we calculate the angular distribution of fission fragments for the neutron–induced fission of 239Pu.