Computer simulation of the radiation of electrons axially channeled in a thin Ge single crystal

The radiation emitted by axially channeled electrons has been investigated by computer simulations. Using the Doyle-Turner approximation for the atomic scattering factor and taking thermal vibrations of the crystal atoms into account, two-dimensional continuous potentials for the 〈1 0 0〉 and 〈1 1 0〉 crystallographic axes of a thin Ge single crystal have been calculated. The trajectories, velocities and accelerations of channeled electrons are obtained by solving numerically the classical equations of motion in three dimensions. In the framework of classical electrodynamics, these data allow realistic simulations of spectral-angular distributions and energy spectra of axial channeling radiation as well.     

Angular distributions of high energy protons channeled in long (10, 10) single-wall carbon nanotubes

In this work we study the angular distributions of 1 GeV protons channeled in long (10, 10) single-wall carbon nanotubes. The nanotube length, L, is varied between 10 and 100 μm. The angular distributions of channeled protons are obtained using the numerical solution of the proton equations of motion in the transverse plane and the Monte Carlo method. The effects of proton energy loss and scattering angle dispersion caused by its collisions with the nanotube electrons are taken into account. Analysis shows that for L < 30 μm, the transverse structure of the nanotube could be deduced from the angular distribution. For L ? 40 μm, the angular distribution contains the concentric circular ridges whose number increases and the average distance between them decreases when L increases. A possible application of the obtained results for characterization of carbon nanotubes is discussed.     

Thermodynamics of fission products in dispersion fuel designs - First-principles modeling of defect behavior in bulk and at interfaces

Density functional theory (DFT) calculations of fission product (Xe, Sr, and Cs) incorporation and segregation in alkaline earth metal oxides, HfO₂ and UO₂ oxides, and the MgO/(U, Hf, Ce)O₂ interfaces have been carried out. These calculations demonstrate that the fission product incorporation energies in MgO are higher than in HfO₂. However, this trend is reversed or reduced for alkaline earth oxides with larger cation sizes. In the case of UO₂, the calculations were performed using spin polarization and with a Hubbard U term characterizing the on-site Coulomb repulsion between the localized 5f electrons. The fission product solution energies in bulk UO_2 ± x have been calculated as a function of non-stoichiometry x, and were compared to that in MgO. The solution energies of fission products in MgO are substantially higher than in UO_2 ± x, except for the case of Sr in hypostoichiometric UO₂. Due to size effects, the thermodynamic driving force of segregation for Xe and Cs from bulk MgO to the MgO/fluorite interface is strong. However, this driving force is comparatively weak for Sr.     

Radiative recombination and photoionization cross sections for heavy element impurities in plasmas

We have performed fully relativistic Dirac-Fock calculations of total cross sections for radiative recombination of heavy element impurities with electrons and subshell photoionization cross sections for 31 ions of Fe, Ni, Cu, Mo, and W, which are important elements in plasma studies. The electron kinetic energy range is 4 eV to 50 keV. To obtain the total radiative recombination cross section, subshell cross sections were calculated for ground and all excited electron states up to states with principal quantum number n = 20. The total radiative recombination cross sections are presented in tabular and graphical forms. The subshell photoionization cross sections for excited states with n ? 12 and orbital momenta ? ? 6 were fitted by a simple analytical expression with five fit parameters. The fit parameters are tabulated.     

Measurements of Lα, Lβ X-ray production cross sections of Bi by 17-40 keV electron impact

We present results of measurements of L_α, L_β X-ray production cross sections for the element Bi (Z = 83) by 17-40 keV electron impact. The target used in the experiment was prepared by evaporating the element Bi to the thick pure carbon substrate. The effects of multiple scattering of electrons when penetrating the target film, of electrons reflected from the thick pure carbon substrate and of bremsstrahlung photons produced by the impact of incident electrons on the target are corrected by means of Monte Carlo simulation. The experimental data, reported here for the first time in the energy region of 17-40 keV, are compared with the DWBA theory and the PWBA-C-Ex theory. They are in good agreement.     

Stopping power and ranges of electrons, protons and alpha particles in liquid water using the Geant4-DNA package

This paper presents stopping power and ranges of electrons, protons, and alpha particles in liquid water, calculated using the latest Geant4-DNA processes implemented in the Geant4 Monte Carlo simulation toolkit. Inelastic cross sections are obtained using the first Born approximation and semi-empirical formulas like Rudd’s model for ionisation and the Miller and Green formula for excitation. Elastic collisions and vibrational excitations are considered for tracking electrons until complete thermalisation (0.025 eV). A speed scaling procedure with an effective charge screening term was used to compute alpha particle and heavy ion cross sections. Geant4-DNA simulations were carried out using thin liquid water volumes to determine the linear energy loss (dE/dX), while larger volumes were used to obtain the particle range. While results converge for highly energetic particles, differences are observed for low energies when the applied theoretical models begin to diverge from each other. Results show a good agreement between the analytical calculations obtained from the models, the Geant4-DNA Monte Carlo simulation predictions and the data published in the ICRU reports. Geant4-DNA processes apply to the following energy ranges: 0.025 eV-1 MeV for electrons, 100 eV-100 MeV for protons and 1 keV-400 MeV for alpha particles in liquid water, however since experimental data for very low energies is scarce and very difficult to obtain these processes could not be thoroughly validated so they are recommended for energies above 1 eV for electrons, 1 keV for protons and 10 keV for alpha particles. Relativistic, highly charged ions were implemented in our own “house” version of the code and will be available in future releases of Geant4.     

Effect of temperature on transmission of planar channeled positrons in cubic metals containing point defects

Characterization the point defects in cubic metals can be attained by investigation the transmission of planar channeled positively charged particles thorough the regions containing point defects in the metal. A quantum-mechanical calculation for the transmission coefficient and the probability distribution of the transmitted positrons after passing the region containing point defect was performed in the planar channel (1 0 0). The effect of temperature was taken into consideration in the calculations which was made at metal temperatures up to 600 K by using the Debye approximation of lattice thermal vibrations. The calculations showed that the net planar potential at the channel center is slightly higher at higher temperatures and the transmission probability is decreasing with increasing the temperature. The incident energy of the channeled positron was taken in MeV region. The effect of higher anharmonic terms on the planar channeling potential was considered where new bound states was found.     

HRBS/channeling studies of ultra-thin ITO films on Si

High-resolution Rutherford backscattering spectroscopy (HRBS)/channeling techniques have been utilized for a detailed characterization of ultra-thin indium tin oxide (ITO) films and to probe the nature of the interface between the ITO film and the Si(0 0 1) substrate. Channeling studies provide a direct measure of the lattice strain distribution in the crystalline Si substrate in the case of amorphous over layers. The measurements on DC magnetron sputtered ITO films have been carried out using the recently installed HRBS facility at the Centre for Ion Beam Applications (CIBA). The thickness of the ultra-thin (∼9.8 nm) ITO films was calculated from the HRBS spectra having an energy resolution of about 1.4 keV at the superimposed leading (In + Sn) edge of the ITO film. The films were near stoichiometric and the interface between ITO film and Si was found to include a thin SiO_x transition layer. The backscattering yields from (In + Sn) of ITO were equal in random and channeling directions, thereby revealing the non-crystalline nature of the film. Angular scans of HRBS spectra around the off-normal [1 1 1] axis clearly showed a shift in the channeling minimum indicative of compressive strain of the Si lattice at the SiO_x/Si interface. The observed strain was about 0.8% near the interface and decreased to values below our detection limits at a depth of ∼3 nm from the SiO_x/Si interface.     

Coherent pair production by energetic gamma rays incident on quasicrystals

We develop a Born-approximation theory of coherent pair production (CPP) of electrons by energetic gamma rays incident on an icosahedral quasicrystal, described by a schematic model (K model) that includes phonon and phason disorder. Our main result is a formula for the cross-section dσ_cpp/dε₊ for CPP, differential with respect to the positron energy ε₊ and of order α² in the fine-structure constant α ≈ 1/137, but which is otherwise exact. We discuss results of numerical calculations of dσ_cpp/dε₊ versus y = ε₊/k for gamma rays of energies k = 20 MeV, 200 MeV, and 3 GeV, incident on icosahedral Al-Mn-Si, described as a special case of the K model (vertex model). This consists in placing an Mn atom at each vertex of the relevant Ammann tiles. Our calculations include CPP of types A and B. Both types exhibit vertical intensity drops at irregularly distributed y-values, many of these drops being so large that they should be observable experimentally. They are analogous to the large intensity drops exhibited by coherent bremsstrahlung in quasicrystals. We predict that CPP drops also occur for realistic models of i-Al-Mn-Si at the same y-values as for the vertex model, but whose magnitudes may differ from those predicted by this model.     

Emission statistics of X-ray induced photoelectrons and its comparison with electron- and ion-induced electron emissions

The emission statistics of secondary electrons from a gold metal surface induced by monochromatic X-rays is studied by Monte Carlo simulations. The number distributions of emitted electrons n and their mean values γ are calculated systematically for incident photon energies from 1 to 100 keV. The results are compared with recent experimental results measured at the SPring-8 X-ray beam facility (BL15XU). We found that both theoretical and experimental results of the statistical number distributions of secondary electrons can be reproduced fairly well by Polya-type functions, showing small probabilities for one-electron emission (n = 1) and broad distributions for high-n emission. In contrast, these features can never be reproduced by Poisson statistics. Furthermore, calculated emission yields γ are found to depend rather weakly on the incident X-ray energy. These results indicate clearly that fast photoelectrons produced by high-energy X-rays are responsible for high-n emission although the photoionization cross sections are considerably smaller at higher X-ray energies. Simulations are also extended to electron and ion bombardments, and a comprehensive comparison between X-rays and charged particle impacts is given for the emission statistics of electrons from a metal surface.     

Charge evolution and energy loss associated with electron transmission through a macroscopic single glass capillary

Charge (time) evolution and the angular dependence of incident electrons in the range 300-1030 eV through a single macroscopic glass capillary was studied. Charge measurements were done at a sample tilt angle of ψ = 2? for observation angles θ = 0? and 0.5? (both ψ and θ were measured with respect to the incident beam direction) at incident energies of 520.7 and 824.5 eV using a parallel-plate spectrometer. After equilibrium of transmission, electrons had lower average centroid (mean) energies than the respective primary beam values. Centroid energies of transmitted electrons at the centroid of the angular distribution (where the observation angle θ is nearly equal to tilt angle of the sample ψ) were found to decrease exponentially with increasing sample tilt angles for all the measured electron energies. This energy loss is attributed to inelastic scattering of electrons with the inner wall of the sample close to the capillary entrance. Furthermore, the centroid energies of the transmitted electron angular distributions at 520.7 eV were found to lose energy for angular positions away from the capillary axis (angular centroid position) for all tilt angles, indicating a higher degree of inelastic scattering at the edges of the angular distributions.     

Monte Carlo study of ion-induced backward and forward secondary electron emission from thin Al foil

A direct Monte Carlo program has been developed to calculate the backward (γ_b) and forward (γ_f) electron emission yields from 20 nm thick Al foil for impact of C⁺, Al⁺, Ar⁺, Cu⁺ and Kr⁺ ions having energies in the range of 0.1-10 keV/amu. The program incorporates the excitation of target electrons by projectile ions, recoiling target atoms and fast primary electrons. The program can be used to calculate the electron yields, distribution of electron excitation points in the target and other physical parameters of the emitted electrons. The calculated backward electron emission yield and the Meckbach factor R = γ_f/γ_b are compared with the available experimental data, and a good agreement is found. In addition, the effect of projectile energy and mass on the longitudinal and lateral distribution of the excitation points of the electrons emitted from front and back of Al target has been investigated.     

Revised transition probabilities for Fe XXV: Relativistic CI calculations

Revised data are provided for transition probabilities between fine-structure components of levels with n ? 6 in Fe XXV. Earlier published data for transitions between fine-structure levels in Fe XXV are found to be in error, especially for certain classes of transitions. The purpose of the present note is to provide a corrected database for transitions in Fe XXV. Wavefunctions and energies for states with n ? 6 and J = 0, 1, 2, 3 are determined using a relativistic configuration interaction (CI) expansion that includes the Breit interaction. To measure and control the numerical accuracy of the calculations, we compare our CI energies and matrix elements with values calculated using relativistic second-order many-body perturbation theory (MBPT), also including the Breit interaction. We obtain good agreement between our CI and MBPT calculations but disagree with earlier calculations for transitions with ΔL = 2 and for intercombination transitions (ΔS = 1). We provide wavelengths, line strengths, and transitions rates for fine-structure transition between levels with n ? 6 in Fe XXV.     

6 MeV electron irradiation effects on electrical properties of Al/TiO2/n-Si MOS capacitors

The irradiation effects of 6 MeV electrons on the electrical properties of Al/TiO₂/n-Si metal-oxide-semiconductor capacitors have been investigated. Nine Al/TiO₂/n-Si capacitors were fabricated using radio frequency magnetron sputtering and divided into three groups. Groups were irradiated with 6 MeV electrons at 10, 20, and 30 kGy doses, respectively, keeping the dose rate ∼1 kGy/min. The variations in the capacitance-voltage and leakage current-voltage characteristics, in addition to the electrical parameters, such as conductance (G/ω), flat-band voltage, interface trap density and the surface charge density with electron dose were studied. The Poole-Frenkel coefficient of the MOS capacitors was determined from current-voltage characteristics. Possible mechanisms for the enhanced leakage current in the electron irradiated MOS capacitors are discussed.     

Monte Carlo simulation study of the positron contribution to displacements per atom production in YBCO superconductors

The contribution from positrons to the displacements per atom (dpa) distribution induced by the gamma irradiation on YBCO superconducting slabs is presented. The procedure implemented previously by the authors was adapted to take into account the contribution from positrons to dpa induced by the gamma radiation. The results show that, when positrons are considered in the atom displacement process, the total dpa almost doubles at 10 MeV of incident gamma radiation. At that energy positrons contribute 7% more to the total dpa than electrons, although electrons maintain having the highest contribution up to about 8 MeV.     

Study of ion emission from a germanium crystal surface under impact of fast Pb ions in channeling conditions

A thin germanium crystal has been irradiated at GANIL by Pb beams of 29 MeV/A (charge state Q_in = 56 and 72) and of 5.6 MeV/A (Q_in = 28). The induced ion emission from the sample entrance surface was studied, impact per impact, as a function of Q_in, velocity v_in and energy loss ΔE in the crystal. The Pb ions transmitted through the crystal were analyzed in charge (Q_out) and energy using the SPEG spectrometer. The emitted ionized species were detected and analyzed in mass by a time-Of-flight multianode detector (LAG). Channeling was used to select peculiar ΔE values in Ge and hence peculiar Pb ion trajectories close to the emitting entrance surface. The experiment was performed in standard vacuum. No Ge emission was found. The dominating emitted species are H⁺ and hydrocarbon ions originating from the contamination layer on top of the crystal. The mean value 〈M〉 of the number of detected species per incoming Pb ion (multiplicity) varies as (Q_in/v_in)^p, with p values in agreement with previous results. We have clearly observed an influence of the energy deposition ΔE in Ge on the emission from the top contamination layer. When selecting increasing values of ΔE, we observed a rather slow increase of 〈M〉. On the contrary, the probabilities of high multiplicity values, which are essentially connected to fragmentation after emission, strongly increase with ΔE.     

A systematic study on analysis-induced radiation damage in silicon during channeling Rutherford backscattering spectrometry analysis

Channeling Rutherford backscattering spectrometry (RBS) is an essential analysis technique in materials science. However, the accuracy of RBS can be significantly affected by disorders in materials induced by the analyzing ion beam even under channeling mode. We have studied RBS analysis-induced radiation damage in silicon. A 140-keV H⁺ ion beam was incident along 〈1 0 0〉 Si axis at room temperature to a fluence ranging from 1.6 × 10¹⁶ cm⁻² to 7.0 × 10¹⁶ cm⁻². The evolution of the aligned yields versus fluences has been examined and found to agree well with a model proposed by us.     

Theoretical transition probabilities, oscillator strengths, and radiative lifetimes of levels in Pb IV

Transition probabilities and oscillator strengths of 176 spectral lines with astrophysical interest arising from 5d¹⁰ns (n = 7,8), 5d¹⁰np (n = 6,7), 5d¹⁰nd (n = 6,7), 5d¹⁰5f, 5d¹⁰5g, 5d¹⁰nh (n =  6,7,8), 5d⁹6s², and 5d⁹6s6p configurations, and radiative lifetimes for 43 levels of Pb IV, have been calculated. These values were obtained in intermediate coupling (IC) and using relativistic Hartree-Fock calculations including core-polarization effects. For the IC calculations, we use the standard method of least-square fitting from experimental energy levels by means of the Cowan computer code. The inclusion in these calculations of the 5d¹⁰7p and 5d¹⁰5f configurations has facilitated a complete assignment of the energy levels in the Pb IV. Transition probabilities, oscillator strengths, and radiative lifetimes obtained are generally in good agreement with the experimental data.     

Orientation dependence of near-threshold damage production by electron irradiation of 4H SiC and diamond and outward migration of defects

Low temperature photoluminescence measurements have been made on samples of 4H SiC and diamond irradiated in different crystallographic directions with electrons having energies close to the atomic displacement thresholds. The defects produced in the 4H SiC are found to show some differences from those predicted by molecular dynamics calculations and possible reasons for the differences are discussed. The discussion refers to results from earlier as well as new experiments on the outward migration of defects during irradiation. The results for the energy dependence of the damage introduced into <1 0 0>, <1 1 0> and <1 1 1> oriented diamond are evaluated and shown to be consistent with theory.     

Electronic-structure theory of plutonium chalcogenides

The correlated band theory methods, the around-mean-field LDA + U and dynamical LDA + HIA (Hubbard-I), are applied to investigate the electronic structure of Pu chalcogenides. The LDA + U calculations for PuX (X = S, Se, Te) provide non-magnetic ground state in agreement with the experimental data. Non-integer filling of 5f-manifold (from approx. 5.6 in PuS to 5.7 PuTe). indicates a mixed valence ground state which combines f⁵ and f⁶ multiplets. Making use of the dynamical LDA+HIA method the photoelectron spectra are calculated in good agreement with experimental data. The three-peak feature near E_F attributed to 5f-manifold is well reproduced by LDA + HIA, and follows from mixed valence character of the ground state.