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.     

Anti-hydrogen - Meta-stable helium elastic scattering at thermal energies

This article analyses the results for ground state anti-hydrogen scattering off meta-stable helium (He(2^1/3S)) targets at thermal energies using atomic orbital expansion technique. The variation of phase shifts indicates that the effective leptonic potential for each system has neither any barrier nor any hump. The zero energy cross sections for both the targets are much greater than the ground state target: and . The maxima of the p-wave cross sections occur in the vicinity of the minima of s-wave result.     

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.     

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.     

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.     

Microstructure and dry-sliding wear properties of DC plasma nitrided 17-4 PH stainless steel

An attempt that the precipitation hardening steel 17-4PH was conducted by DC plasma nitriding (DCPN) is made to develop a kind of candidate material for nuclear reactor. Nitriding process performed at temperature ? 400 °C takes effect on creation of the layers composed of S-phase (expanded austenite) and (expanded martensite). Up to the temperature of 420 °C, the S-phase peaks disappear due to the transformation occurrence (S-phase → + CrN). For the samples nitrided at temperature ? 450 °C, no evidence of is found owing to a precipitation () taking place. For the 480 °C/4 h treated sample, it is the surface microhardness that plays the lead role in the wear rate reduction but the surface roughness; while for the 400 °C/4 h treated sample, it is both of the surface roughness and the S-phase formation. Dry sliding wear of the untreated 17-4PH is mainly characterized by strong adhesion, abrasion and oxidation mechanism. Samples nitrided at 400 °C which is dominated by slight abrasion and plastic deformation exhibit the best dry sliding wear resistance compared to the samples nitrided at other temperatures.     

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.     

Energy levels in Ag-like (4d4f, 4d5? (? = 0-3)), Pd-like (4d4f [J = 1], 4d5p [J = 1], 4d5f [J = 1]), and Rh-like (4d [J = 5/2, 3/2]) ions with Z ? 86

Relativistic perturbation theory with a model potential is used for the calculation of energy levels of the states 4f_5/2, 4f_7/2, 5s_1/2, 5p_1/2, 5p_3/2, 5d_3/2, 5d_5/2, 5f_5/2, and 5f_7/2 above the 1s²2s²2p⁶3s²3p⁶3d¹⁰4s²4p⁶4d¹⁰ core, with one vacancy , in the same core, in the silver and rhodium isoelectronic sequences with the maximum nuclear charge Z = 86. The method of extrapolation of the model potential parameter is applied to calculate one-electron and one-vacancy wavefunctions. The wavefunctions of Ag- and Rh-like ions were used to calculate the energies of resonance transitions to the ground state ¹S₀ in Pd-like ions. Good agreement between the theoretical and the experimental energies of the resonance transitions in Pd-like ions indicates the reliability of the results obtained.     

Electron impact excitation of Kr XXXII

Collision strengths (Ω) have been calculated for all 7750 transitions among the lowest 125 levels belonging to the , and 2p²3? configurations of boron-like krypton, Kr XXXII, for which the Dirac Atomic R-matrix Code has been adopted. All partial waves with angular momentum J?40 have been included, sufficient for the convergence of Ω for forbidden transitions. For allowed transitions, a top-up has been included in order to obtain converged values of Ω up to an energy of 500 Ryd. Resonances in the thresholds region have been resolved in a narrow energy mesh, and results for effective collision strengths (?) have been obtained after averaging the values of Ω over a Maxwellian distribution of electron velocities. Values of ? are reported over a wide temperature range below , and the accuracy of the results is assessed. Values of ? are also listed in the temperature range , obtained from the nonresonant collision strengths from the Flexible Atomic Code.     

Spectral investigation of colour centres in gamma irradiated lithium fluoride thin films

The stable formation of several colour centres has been investigated in four lithium fluoride polycrystalline thin films irradiated in air by gamma rays with doses from 10³ up to 10⁶ Gy. Careful spectrophotometric measurements allowed estimating the concentrations of primary F defects and aggregate and F₂ laser-active centres only at the two highest doses. These visible-emitting electronic defects were identified through laser-induced photoluminescence spectra even at the lowest doses. For both the F₂ and light-emitting centres, the luminescence signal increases sub-linearly with the irradiation doses.     

First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy

The experiments indicate that the perfect KMgF₃ crystal has no absorption in the visible range, however the electron irradiation induces a complex absorption spectrum. The absorption spectra can be decomposed by five Gaussian bands peaking at 2.5 eV (488 nm), 3.4 eV (359 nm), 4.2 eV (295 nm), 4.6 eV (270 nm) and 5.2 eV (239 nm), respectively. The purpose of this paper is to seek the origins of the absorption bands. The electronic structures and absorption spectra either for the perfect KMgF₃ or for KMgF₃: with electrical neutrality have been studied by using density functional theory code CASTEP with the lattice structure optimized. The calculation results predicate that KMgF₃: also exhibits five absorption bands caused by the existence of the fluorine ion vacancy and the five absorption bands well coincide with the experimental results. It is believable that the five absorption bands are related to in KMgF₃ crystal produced by the electron irradiation.     

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.     

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.     

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.