Coherent and stochastic contributions of compound resonances in atomic processes: Electron recombination, photoionization, and scattering

In open-shell atoms and ions, processes such as photoionization, combination (Raman) scattering, electron scattering, and recombination are often mediated by many-electron compound resonances. We show that their interference (neglected in the independent-resonance approximation) leads to a coherent contribution, which determines the energy-averaged total cross sections of electron- and photon-induced reactions obtained using the optical theorem. In contrast, the partial cross sections (e.g., electron recombination or photon Raman scattering) are dominated by the stochastic contributions. Thus, the optical theorem provides a link between the stochastic and coherent contributions of the compound resonances. Similar conclusions are valid for reactions via compound states in molecules and nuclei.

Assessment of Atomic Data: Problems and Solutions

For the reliable analysis and modeling of astrophysical, laser-produced, and fusion plasmas, atomic data are required for a number of parameters, including energy levels, radiative rates, and electron impact excitation rates. Such data are desired for a range of elements (H to W) and their many ions. However, measurements of atomic data, mainly for radiative and excitation rates, are not feasible for many species, and therefore, calculations are needed. For some ions (such as of C, Fe, and Kr), there is a variety of calculations available in the literature, but often, they differ significantly from one another. Therefore, there is a great demand from the user community to have data "assessed" for accuracy so that they can be confidently applied to the modeling of plasmas. In this paper we highlight the difficulties in assessing atomic data and offer some solutions for improving the accuracy of calculated results.

Stout: Cloudy's Atomic and Molecular Database

We describe a new atomic and molecular database we developed for use in the spectral synthesis code Cloudy. The design of Stout is driven by the data needs of Cloudy, which simulates molecular, atomic, and ionized gas with kinetic temperatures and densities spanning the low-to high-density limits. The radiation field between photon energies 10−8 Ry and 100 MeV is considered, along with all atoms and ions of the lightest 30 elements, and ~102 molecules. For ease of maintenance, the data are stored in a format as close as possible to the original data sources. Few data sources include the full range of data we need. We describe how we fill in the gaps in the data or extrapolate rates beyond their tabulated range. We tabulate data sources both for the atomic spectroscopic parameters and for collision data for the next release of Cloudy. This is not intended as a review of the current status of atomic data, but rather a description of the features of the database which we will build upon.

The diamond pyramid structure in electroless copper deposit, its atomic model and molecular dynamics simulation

In this seminar, I will talk about the discovery of the diamond pyramid structures in the electroless copper deposits on both epoxy and stainless steel substrates. The surface morphology of the structure was characterized with scanning electron microscopy (SEM). According to the morphological feature of the structure, an atom model was brought forward in order to describe the possible mechanism of forming such structure. Molecular dynamics simulations were then carried out to investigate the growing process of the diamond pyramid structure. The final structures of the simulation were compared with the SEM images and the atomic model. The radial distribution function of the final structures of the simulation was compared with that calculated from the X-ray diffraction pattern of the electroless copper deposit sample.

Local atomic structure modulations activate metal oxide as electrocatalyst for hydrogen evolution in acidic water

Modifications of local structure at atomic level could precisely and effectively tune the capacity of materials, enabling enhancement in the catalytic activity. Here we modulate the local atomic structure of a classical but inert transition metal oxide, tungsten trioxide, to be an efficient electrocatalyst for hydrogen evolution in acidic water, which has shown promise as an alternative to platinum. Structural analyses and theoretical calculations together indicate that the origin of the enhanced activity could be attributed to the tailored electronic structure by means of the local atomic structure modulations. We anticipate that suitable structure modulations might be applied on other transition metal oxides to meet the optimal thermodynamic and kinetic requirements, which may pave the way to unlock the potential of other promising candidates as cost-effective electrocatalysts for hydrogen evolution in industry.

2D Monolayer MoS2–Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage: Engineering Ideal Atomic Interface for Lithium Ion Storage

A novel strategy for the controlled synthesis of 2D MoS<inf>2</inf>/C hybrid nanosheets consisting of the alternative layer-by-layer interoverlapped single-layer MoS<inf>2</inf> and mesoporous carbon (m-C) is demonstrated. Such special hybrid nanosheets with a maximized MoS<inf>2</inf>/m-C interface contact show very good performance for lithium-ion batteries in terms of high reversible capacity, excellent rate capability, and outstanding cycling stability.

Paving the way to nanoionics: atomic origin of barriers for ionic transport through interfaces

The blocking of ion transport at interfaces strongly limits the performance of electrochemical nanodevices for energy applications. The barrier is believed to arise from space-charge regions generated by mobile ions by analogy to semiconductor junctions. Here we show that something different is at play by studying ion transport in a bicrystal of yttria (9% mol) stabilized zirconia (YSZ), an emblematic oxide ion conductor. Aberration-corrected scanning transmission electron microscopy (STEM) provides structure and composition at atomic resolution, with the sensitivity to directly reveal the oxygen ion profile. We find that Y segregates to the grain boundary at Zr sites, together with a depletion of oxygen that is confined to a small length scale of around 0.5 nm. Contrary to the main thesis of the space-charge model, there exists no evidence of a long-range O vacancy depletion layer. Combining ion transport measurements across a single grain boundary by nanoscale electrochemical strain microscopy (ESM), broadband dielectric spectroscopy measurements, and density functional calculations, we show that grain-boundary-induced electronic states act as acceptors, resulting in a negatively charged core. Ultimately, it is this negative charge which gives rise to the barrier for ion transport at the grain boundary

Fermi level de-pinning of aluminium contacts to n-type germanium using thin atomic layer deposited layers

Fermi-level pinning of aluminium on n-type germanium (n-Ge) was reduced by insertion of a thin interfacial dielectric by atomic layer deposition. The barrier height for aluminium contacts on n-Ge was reduced from 0.7 eV to a value of 0.28 eV for a thin Al2O3 interfacial layer (∼2.8 nm). For diodes with an Al2O3 interfacial layer, the contact resistance started to increase for layer thicknesses above 2.8 nm. For diodes with a HfO2 interfacial layer, the barrier height was also reduced but the contact resistance increased dramatically for layer thicknesses above 1.5 nm.

Length matters:Keeping atomic wires in check

Dynamical effects of non-conservative forces in long, defect free atomic wires are investigated. Current flow through these wires is simulated and we find that during the initial transient, the kinetic energies of the ions are contained in a small number of phonon modes, closely clustered in frequency. These phonon modes correspond to the waterwheel modes determined from preliminary static calculations. The static calculations allow one to predict the appearance of non-conservative effects in advance of the more expensive real-time simulations. The ion kinetic energy redistributes across the band as non-conservative forces reach a steady state with electronic factional forces. The typical ion kinetic energy is found to decrease with system length, increase with atomic mass, and its dependence on bias, mass and length is supported with a pen and paper model. This paper highlights the importance of non-conservative forces in current carrying devices and provides criteria for the design of stable atomic wires.

The virtual atomic and molecular data centre (VAMDC) consortium

The Virtual Atomic and Molecular Data Centre (VAMDC) Consortium is a worldwide consortium which federates atomic and molecular databases through an e-science infrastructure and an organisation to support this activity. About 90% of the inter-connected databases handle data that are used for the interpretation of astronomical spectra and for modelling in many fields of astrophysics. Recently the VAMDC Consortium has connected databases from the radiation damage and the plasma communities, as well as promoting the publication of data from Indian institutes. This paper describes how the VAMDC Consortium is organised for the optimal distribution of atomic and molecular data for scientific research. It is noted that the VAMDC Consortium strongly advocates that authors of research papers using data cite the original experimental and theoretical papers as well as the relevant databases.

PAMOP: Petascale atomic, molecular and optical collision calculations

Petaflop architectures are currently being utilized efficiently to perform large scale computations in Atomic, Molecular and Optical Collisions. We solve the Schr\"odinger or Dirac equation for the appropriate collision problem using the R-matrix or R-matrix with pseudo-states approach. We briefly outline the parallel methodology used and implemented for the current suite of Breit-Pauli and DARC codes. In this report, various examples are shown from our theoretical results compared with experimental results obtained from Synchrotron Radiation facilities where the Cray architecture at HLRS is playing an integral part in our computational projects.

Evaluation of an improved atomic data basis for carbon in UEDGE emission modeling for L-mode plasmas in DIII-D

New scaled carbon atomic electron-impact excitation data is utilized to evaluate comparisons between experimental measurements and fluid emission modeling of detached plasmas at DIII-D. The C I and C II modeled emission lines for 909.8 and 514.7 nm were overestimated by a factor of 10-20 than observed experimentally for the inner leg, while the outer leg was within a factor of 2. Due to higher modeled emissions, a previous study using the UEDGE code predicted that a higher amount of carbon was required to achieve a detached outboard divertor plasma in L-mode at DIII-D. The line emission predicted by using the new scaled carbon data yields closer results when compared against experiment. We also compare modeling and measurements of Dα emission from neutral deuterium against predictions from newly calculated R-Matrix with pseudostates data available at the ADAS database. © 2013 Published by Elsevier B.V.