Publications

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).

First-principles density functional calculations and corresponding experimental results underline the importance of basic chemical concepts, such as coordination, valence saturation and promotion-hybridization energetics, in understanding bonding and diffusion of atoms at and on metal surfaces. Several examples are reviewed, including outer-layer relaxations of clean hcp(0001) surfaces, liquid-metal-embrittlement energetics, separation energies of metal-adatom dimers, concerted substitutional self-diffusion on fcc(001) surfaces, and adsorption and diffusion barrier sites for adatoms near steps.

Be is a ``marginal metal.`` The stable phase, hcp-Be, has a low Fermi-level density of states and very anisotropic structural and elastic properties, similar to a semiconductor`s. At the Be(0001) surface, surface states drastically increase the Fermi-level density of states. The different nature of bonding in bulk-Be and at the Be(0001) surface explains the large outward relaxation. The presence of surface states causes large surface core-level shifts by inducing a higher electrostatic potential in the surface layers and by improving the screening at the surface. The authors experimental and theoretical investigations of atomic vibrations at the Be(0001) surface demonstrate clearly that Be screening of atomic motion by the surface states makes the surface phonon dispersion fundamentally different from that of the bulk. Properties of Be(0001) are so different from those of the bulk that the surface can be considered a new ``phase`` of beryllium with unique electronic and structural characteristics. For comparison they also study Be(11{bar 2}0), a very open surface without important surface states. Be(11{bar 2}0) is the only clean s-p metal surface known to reconstruct (1 {times} 3 missing row reconstruction).

This report summarizes research on the aging of Class I components in environments representative of nuclear power plants. It discusses Class IE equipment used in nuclear power plants, typical environments encountered by Class IE components, and aging techniques used to qualify this equipment. General discussions of radiation chemistry of polymers and accelerated aging techniques are also included. Based on the inadequacies of present aging techniques for Class IE equipment, a proposal for an experimental program on electrical cables is presented. One of the main purposes of the proposed work is to obtain relevant data in two areas of particular concern--the effect of radiation dose rate on polymer degradation, and the importance of synergism for combined thermal and radiation environments. A new model that allows combined environment accelerated aging to be carried out is introduced, and it is shown how the experimental data to be generated can be used to test this model.