Direct observation of size scaling and elastic interaction between nano-scale defects in collision cascades

Using in-situ transmission electron microscopy, we have directly observed nano-scale defects formed in ultra-high purity tungsten by low-dose high energy self-ion irradiation at 30K. At cryogenic temperature lattice defects have reduced mobility, so these microscope observations offer a window on the initial, primary damage caused by individual collision cascade events. Electron microscope images provide direct evidence for a power-law size distribution of nano-scale defects formed in high-energy cascades, with an upper size limit independent of the incident ion energy, as predicted by Sand et al. [Eur. Phys. Lett., 103:46003, (2013)]. Furthermore, the analysis of pair distribution functions of defects observed in the micrographs shows significant intra-cascade spatial correlations consistent with strong elastic interaction between the defects

Common-envelope evolution with an asymptotic giant branch star

Common-envelope phases are decisive for the evolution of many binary systems. Of particular interest are cases with asymptotic giant branch (AGB) primary stars, because they are thought to be progenitors of various astrophysical transients. In three-dimensional hydrodynamic simulations with the moving-mesh code AREPO, we study the common-envelope evolution of a $1.0\,M_{\odot}$ early-AGB star with companions of different masses. Although the stellar envelope of the AGB star is less tightly bound than that of a red giant, we find that the release of orbital energy of the core binary is insufficient to eject more than about twenty percent of the envelope mass. Ionization energy released in the expanding envelope, however, can lead to complete envelope ejection. Because recombination proceeds largely at high optical depths in our simulations, it is likely that this effect indeed plays a significant role in the considered systems. The efficiency of mass loss and the final orbital separation of the core binary system depend on the mass ratio between the companion and the primary star. Our results suggest a linear relation between the ratio of final to initial orbital separation and this parameter.Comment: 12 pages, 9 figures, 5 tables; accepted for publication by A&

A Survey for H2O Megamasers III. Monitoring Water Vapor Masers in Active Galaxies

We present single-dish monitoring of the spectra of 13 extragalactic water megamasers taken over a period of 9 years and a single epoch of sensitive spectra for 7 others. Our data include the first K-band science observations taken with the new 100 m Green Bank Telescope (GBT). In the context of a circumnuclear, molecular disk model, our results suggest that either (a) the maser lines seen are systemic features subject to a much smaller acceleration than present in NGC 4258, presumably because the gas is farther from the nuclear black hole, or (b) we are detecting ``satellite'' lines for which the acceleration is in the plane of the sky. We also report a search for water vapor masers towards the nuclei of 58 highly inclined, nearby galaxies.Comment: accepted by ApJ

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

Analytic gradients are important for efficient calculations of stationary points on potential energy surfaces, for interpreting spectroscopic observations, and for efficient direct dynamics simulations. For excited electronic states, as are involved in UV–Vis spectroscopy and photochemistry, analytic gradients are readily available and often affordable for calculations using a state-averaged complete active space self-consistent-field (SA-CASSCF) wave function. However, in most cases, a post-SA-CASSCF step is necessary for quantitative accuracy, and such calculations are often too expensive if carried out by perturbation theory or configuration interaction. In this work, we present the analytic gradients for multiconfiguration pair-density functional theory based on SA-CASSCF wave functions, which is a more affordable alternative. A test set of molecules has been studied with this method, and the stationary geometries and energetics are compared to values in the literature as obtained by other methods. Excited-state geometries computed with state-averaged pair-density functional theory have similar accuracy to those from complete active space perturbation theory at the second-order

Cascade fragmentation : deviation from power law in primary radiation damage

The sizes of defect clusters, produced in materials by energetic ion or neutron impacts, are critically important input for models describing microstructural evolution of irradiated materials. We propose a model for the distribution of sizes of vacancy and self-interstitial defect clusters formed by high-energy impacts in tungsten, and provide new data from in situ ion irradiation experiments to validate the model. The model predicts the statistics of sub-cascade splitting and the resulting distribution of primary defects extending over the entire range of cluster sizes, and is able to provide initial conditions for quantitative multi-scale simulations of microstructural evolution. [GRAPHICS] .Peer reviewe

Semiclassical time--dependent propagation in three dimensions: How accurate is it for a Coulomb potential?

A unified semiclassical time propagator is used to calculate the semiclassical time-correlation function in three cartesian dimensions for a particle moving in an attractive Coulomb potential. It is demonstrated that under these conditions the singularity of the potential does not cause any difficulties and the Coulomb interaction can be treated as any other non-singular potential. Moreover, by virtue of our three-dimensional calculation, we can explain the discrepancies between previous semiclassical and quantum results obtained for the one-dimensional radial Coulomb problem.Comment: 8 pages, 4 figures (EPS

Inelastic semiclassical Coulomb scattering

We present a semiclassical S-matrix study of inelastic collinear electron-hydrogen scattering. A simple way to extract all necessary information from the deflection function alone without having to compute the stability matrix is described. This includes the determination of the relevant Maslov indices. Results of singlet and triplet cross sections for excitation and ionization are reported. The different levels of approximation -- classical, semiclassical, and uniform semiclassical -- are compared among each other and to the full quantum result.Comment: 9 figure