Equation of state for He bubbles in W and model of He bubble growth and bursting near W{100} surfaces derived from molecular dynamics simulations.

Molecular dynamics (MD) simulations are performed to derive an equation of state (EOS) for helium (He) bubbles in tungsten (W) and to study the growth of He bubbles under a W(100) surface until they burst. We study the growth as a function of the initial nucleation depth of the bubbles. During growth, successive loop-punching events are observed, accompanied by shifts in the depth of the bubble towards the surface.

Effect of helium flux on near-surface helium accumulation in plasma-exposed tungsten.

We report results of object kinetic Monte Carlo (OKMC) simulations to understand the effect of helium flux on the near-surface helium accumulation in plasma-facing tungsten, which is initially pristine, defect-free, and has a (100) surface orientation. These OKMC simulations are performed at 933 K for fluxes ranging from 10to 4 × 10He/m s with 100 eV helium atoms impinging on a (100) surface up to a maximum fluence of 4 × 10He/m. In the near-surface region, helium clusters interact elastically with the free surface.

Theoretical Model of Helium Bubble Growth and Density in Plasma-Facing Metals.

We present a theoretically-motivated model of helium bubble density as a function of volume for high-pressure helium bubbles in plasma-facing tungsten. The model is a good match to the empirical correlation we published previously [Hammond et al., Acta Mater.

Thermal neutron scattering cross sections of U and U in the γ phase.

The development of metallic, low-enrichment uranium fuels requires accurate prediction of their neutron transport properties and reactivity parameters, which in turn require thermal neutron scattering data. Accurate prediction of thermal neutron scattering data, including thermal cross sections, requires knowledge of the phonon scattering properties of the medium, but such matrix binding effects in next-generation fuels such as U-Mo, U-Zr, and U-Si are typically neglected because these effects are often difficult to measure or calculate. Using molecular dynamics simulations with previously published interatomic potentials, we calculate the phonon dispersion relations and phonon densities of states for U and U in the α and γ phases.

Helium in-plane migration behavior on 〈1 0 0〉 symmetric tilt grain boundaries in tungsten.

We present the results of an atomistic modeling study of small helium cluster migration in the plane of symmetric tilt grain boundaries. The relevant migration pathways and energies were determined by way of temperature accelerated dynamics and the nudged elastic band method. We find that small helium clusters show much higher migration energies when bound to the grain boundary than in the bulk for all types of grain boundaries, indicating strongly-impeded helium transport behavior.

Helium segregation on surfaces of plasma-exposed tungsten.

We report a hierarchical multi-scale modeling study of implanted helium segregation on surfaces of tungsten, considered as a plasma facing component in nuclear fusion reactors. We employ a hierarchy of atomic-scale simulations based on a reliable interatomic interaction potential, including molecular-statics simulations to understand the origin of helium surface segregation, targeted molecular-dynamics (MD) simulations of near-surface cluster reactions, and large-scale MD simulations of implanted helium evolution in plasma-exposed tungsten. We find that small, mobile He n (1⩽  n  ⩽  7) clusters in the near-surface region are attracted to the surface due to an elastic interaction force that provides the thermodynamic driving force for surface segregation.

Simple pair-wise interactions for hybrid Monte Carlo-molecular dynamics simulations of titania/yttria-doped iron.

We present pair-wise, charge-neutral model potentials for an iron-titanium-yttrium-oxygen system. These simple models are designed to provide a tractable method of simulating nanostructured ferritic alloys (NFAs) using off-lattice Monte Carlo and molecular dynamics techniques without deviating significantly from the formalism employed in existing Monte Carlo simulations. The model is fitted to diamagnetic density functional theory (DFT) calculations of the various species over a range of densities and concentrations.

Searching for microporous, strongly basic catalysts: experimental and calculated 29Si NMR spectra of heavily nitrogen-doped Y zeolites.

Nitrogen substituted zeolites with high crystallinity and microporosity are obtained by nitrogen substitution for oxygen in zeolite Y. The substitution reaction is performed under ammonia flow by varying the temperature and reaction time. We examine the effect of aluminum content and charge-compensating cation (H(+)/Na(+)/NH(4)(+)) on the degree of nitrogen substitution and on the preference for substitution of Si-O-Al vs Si-O-Si linkages in the FAU zeolite structure.

Spectroscopic signatures of nitrogen-substituted zeolites.

Nanoporous acid catalysts such as zeolites form the backbone of catalytic technologies for refining petroleum. With the promise of a biomass economy, new catalyst systems will have to be discovered, making shape-selective base catalysts especially important because of the high oxygen content in biomass-derived feedstocks. Strongly basic zeolites are attractive candidates, but such materials are notoriously difficult to make due to the strong inherent acidity of aluminosilicates.

Physical adsorption analysis of intact supported MFI zeolite membranes.

We compare the adsorption properties of intact supported silicalite membranes with those of silicalite powder and of alumina supports using nitrogen and argon as adsorbates at 77 K. We disentangle contributions from the membrane and support and find that the support contributes significantly to the total quantity adsorbed due to its relative thickness. The micropore-filling regions of the adsorption isotherms of the powder and the supported membrane are nearly identical for the membranes studied, but the isotherms differ at higher pressures--the supported membranes exhibit a much higher quantity adsorbed than the powders.