Atomic data and spectral line intensities for Ar XV

Electron impact collision strengths, energy levels, oscillator strengths, and spontaneous radiative decay rates are calculated for Ar XV. The configurations used are 2s², 2s2p, 2p², 2l3l^′, , with giving rise to 92 fine-structure levels in intermediate coupling. Collision strengths are calculated at eight incident energies (10, 20, 30, 60, 120, 180, 240, and 300 Ry) for transitions within the three lowest configurations, and five incident energies (60, 120, 180, 240, and 300 Ry) for transitions between the lowest five levels and the n = 3, 4, 5 configurations, using the distorted wave approximation. Excitation rate coefficients are calculated as a function of electron temperature by assuming a Maxwellian electron velocity distribution. Using the excitation rate coefficients and the radiative transition rates of the present work, and R-matrix results for the 2s², 2s2p, 2p² configurations available in the literature, statistical equilibrium equations for level populations are solved at electron densities covering the range of 10⁸-10¹⁴ cm⁻³ at an electron temperature of , corresponding to the maximum abundance of Ar XV. Spectral line intensities are calculated, and their diagnostic relevance is discussed. Observed line ratios indicate electron temperatures of the relevant emitting plasma close to . This dataset will be made available in the next version of the CHIANTI database.     

Excitation energies, radiative and autoionization rates, dielectronic satellite lines, and dielectronic recombination rates for excited states of Na-like W from Ne-like W

Energy levels, radiative transition probabilities, and autoionization rates for and states in Na-like tungsten (W⁶³⁺) are calculated. Cowan’s relativistic Hartree-Fock method, the relativistic multiconfiguration method implemented in the Hebrew University Lawrence Livermore Atomic Code, and the relativistic many-body perturbation theory method, are used. Autoionizing levels above the threshold 1s²2s²2p⁶ are considered. It is found that configuration mixing plays an important role for all atomic characteristics. Also strong mixing between states with 2s and 2p holes (1s²2s²2p⁵3l₁nl₂+1s²2s2p⁶3l₃nl₄) occurs. Branching ratios relative to the first threshold and intensity factors are calculated for satellite lines, and dielectronic recombination (DR) rate coefficients are determined for the excited states. It is shown that the contribution of the highly excited states is very important for calculation of total DR rates. Contributions from the autoionizing states and to the DR rate coefficients are estimated by extrapolation of all atomic parameters. The orbital angular momentum (l) distribution of the rate coefficients shows a peak at l=2. The total DR rate coefficient is derived as a function of electron temperature. The dielectronic satellite spectra of W⁶³⁺ are important for L-shell diagnostics of very high-temperature laboratory plasmas such as future ITER fusion plasmas.     

Atomic data and spectral line intensities for Ni XXV

Electron impact collision strengths, energy levels, oscillator strengths, and spontaneous radiative decay rates are calculated for Ni XXV. The configurations used are 2s²,2s2p,2p²,2l3l^′,2l4l^′, and 2s5l^′, with l=s,p and giving rise to 92 fine-structure levels in intermediate coupling. Collision strengths are calculated at seven incident energies (50, 100, 150, 225, 300, 375, and 450 Ry) for the transitions within the three lowest configurations corresponding to the 10 lowest energy levels, and at five incident energies (150, 225, 300, 375, and 450 Ry) for transitions between the lowest five levels and the configurations. The calculations are carried out using the distorted wave approximation. Excitation rate coefficients are calculated as a function of electron temperature by assuming a Maxwellian electron velocity distribution. Using the excitation rate coefficients and the radiative transition rates of the present work, statistical equilibrium equations for level populations are solved at electron densities covering the range at an electron temperature of , corresponding to the maximum abundance of Ni XXV. Spectral line intensities are calculated, and their diagnostic relevance is discussed. This dataset will be made available in the next version of the CHIANTI database.     

Morphology and interface structure of α-Fe2O3 islands grown on sapphire by ion-implantation and annealing

The morphology and interface structure of α-Fe₂O₃ islands grown on α-Al₂O₃ single crystals (sapphire) by Fe-ion-implantation and annealing in an oxidizing atmosphere have been studied using transmission electron microscopy. The α-Fe₂O₃ islands have the orientation relationship of and with sapphire. The typical outline of α-Fe₂O₃ islands consists of two (0 0 0 1) and six planes. The interfaces between α-Fe₂O₃ islands and sapphire are semicoherent, that is coherent regions separated by misfit dislocations at the interfaces. When imaged along the direction, the projected Burgers vector is determined to be . When imaged along the direction, the projected Burgers vector is determined to be . These misfit dislocations form a network structure at the interface to accommodate the mismatch between the lattices of the α-Fe₂O₃ and the α-Al₂O₃.     

The interaction of antihydrogen with simple atoms and molecules

In this paper, we describe calculations that we have carried out of cross sections for rearrangement processes in very low-energy helium + antihydrogen scattering that result in or or . A significantly more accurate method from that used previously [E.A.G. Armour, S. Jonsell, Y. Liu, A.C. Todd, Nucl. Instr. and Meth. B 247 (2006) 127] is used to calculate the entrance channel wave function. Results are presented for the first two processes. Mention is made of the use of the method in calculations of low-energy e⁺H₂ scattering.     

Analytic cross sections for electron impact collisions with nitrogen molecules

Cross sections for 74 processes in collisions of electrons with nitrogen molecules (N₂) and singly ionized nitrogen molecules have been collected. The literature has been surveyed through the middle of 2004. The data sets collected are presented in separate graphs for each process. Recommended cross sections are expressed by analytic expressions.     

Study of the electronic structures of oxygen doped in LiBaF3 crystal

The most likely substituting positions of impurity oxygen ions in LiBaF₃ crystals are studied using the general utility lattice program (GULP). The calculated results indicate that the main defect model is [] in the O:LiBaF₃ crystal. The electronic structures of the LiBaF₃ crystal with the defect [] are calculated using the DV-Xα method. It can be concluded from the electronic structures that the LiBaF₃ crystal with the defect [] will exhibit a 217-280 nm absorption band and the impurity oxygen will decrease core-valence luminescence yield.     

Atomistic simulations of nanometric dislocation loops in bcc tungsten

Small dislocation loops formed from self-interstitial atoms (SIAs) are commonly found in irradiated metals. These defects significantly influence the mechanical properties of the materials. Atomistic simulations are used to describe nanometric circular dislocation loops with Burger’s vectors , and in bcc tungsten. Particular attention is paid to the habit plane of the loop. Two different embedded atom model (EAM) potentials are used. The energetics and geometry of the loops are studied as a function of their size.     

Estimation of equilibrium surface precipitation constants for trivalent metal sorption onto hydrous ferric oxide and calcite

Equilibrium constants for modeling surface precipitation of trivalent metal cations (M³⁺) onto hydrous ferric oxide and calcite were estimated from linear correlations of standard state Gibbs free energies of formation, () of the surface precipitates. The surface precipitation reactions were derived from Farley et. al. [K.J. Farley, D.A. Dzombak, F.M.M. Morel, J. Colloid Interface Sci. 106 (1985) 226] surface precipitation model, which are based on surface complexation model coupled with solid solution representation for surface precipitation on the solid surface. The values were correlated through the following linear free energy relations and where ‘ss’ stands for the end-member solid component of surface precipitate, is in kJ/mol, r_M³⁺ is the Shannon-Prewitt radius of M³⁺ in a given coordination state (nm), and is the non-solvation contribution to the Gibbs free energy of formation of the aqueous M³⁺ ion. Results indicate that the above surface precipitation correlations are useful tools where experimental data are not available.