Computer simulation of CAICISS spectra of clean Cu(1 0 0) surface and Cu(1 0 0) surface by Pt deposition

The clean Cu(1 0 0) surface and Pt/Cu(1 0 0) surface by Pt deposition at room temperature have been investigated using the computer simulation of coaxial impact-collision ion scattering spectroscopy (CAICISS). The computer simulations employing the ACOCT program code, which treats the atomic collisions three-dimensionally and is based on the binary collision approximation (BCA), were carried out for the case of 3 keV He⁺ ions incident along the 〈1 0 0〉 and 〈1 1 0〉 azimuths of the clean Cu(1 0 0) and Pt/Cu(1 0 0) surfaces. The comparisons between ACOCT results and experimental CAICISS data show that the experimental results on the clean Cu(1 0 0) surface are relatively well reproduced by the ACOCT simulations including the inward relaxation of 1.2% in the first interlayer spacing and the outward relaxation of 1.6% in the second interlayer spacing, and that the ACOCT simulations for the Pt deposition with coverages of 2.35 ML and 2.75 ML on the Cu(1 0 0) surface appear the concentrations of 0.24 ML of Pt sitting 2.3 Å and 0.25 ML of Pt sitting 2.5 Å above the outermost atomic layer, respectively.     

A quartz-crystal-microbalance technique to investigate ion-induced erosion of fusion relevant surfaces

We describe a highly sensitive quartz-crystal-microbalance technique capable of determining erosion as well as implantation and retention rates for fusion relevant surfaces under ion bombardment. Total sputtering yields obtained with this technique for Ar ion impact on polycrystalline gold and tungsten surfaces are presented. The results compare well with existing experimental data as well as theoretical predictions and thus demonstrate the feasibility of the developed technique. Our setup is capable of detecting mass-changes as small as 10⁻⁵ μg/s, which corresponds to a removal of only 10⁻⁴ W monolayers/s.     

Hydrogen reflection in low-energy collisions with amorphous carbon

Reflection and sticking of hydrogen atoms at amorphous carbon surfaces is studied at impact energies ranging from 0.1 to 50 eV using molecular dynamics simulations. We show that the reflection coefficient at the lowest energies is large and is very sensitive to both the many-body potential used in the simulations and the degree of hydrogen enrichment of the surfaces.     

Improved calculation of Si sputter yield via first principles derived interatomic potential

Silicon sputter yield under medium energy Ar+ ion bombardment is calculated via molecular dynamics, using a highly accurate interatomic potential for Ar-Si interactions derived from first-principles calculations. Unlike the widely used universal repulsive potentials such as the Moliere or ZBL parameterizations, this new potential, referred to as DFT-ArSi, is developed via localized basis density functional theory. Sputter yields for Si obtained with the DFT-ArSi potential at 500 eV and 1 keV incident energies are found to be within 6% and 2% of experimental results, respectively, while errors using existing potentials are typically on the order of 11%. The DFT-ArSi potential differs from existing empirical potentials in the ∼1 Å interatomic separation range which is shown to be the most important range for modeling low-to-medium energy ion bombardment.     

Plasma-surface interactions of hydrogenated carbon

We present a review of our study of interactions of plasma particles (atoms, molecules) with hydrogenated amorphous carbon surfaces typical of plasma-facing divertor tiles and deposited layers in magnetic-fusion reactors. Our computer simulations of these processes are based on classical molecular dynamics simulations, using the best currently available multibody bond-order hydrocarbon potentials. Our research in this field has been focused on the chemical sputtering of carbon surfaces at low impact energies, the most complex of the plasma-surface interactions (PSI). Close collaboration with beam-surface and plasma-surface experiments provides not only theoretical support for the experiments, but also builds suitable benchmarks for our methods and codes, enabling production of theoretical plasma-surface data with increased reliability.     

The Monte Carlo code CEARCPG for coincidence prompt gamma-ray neutron activation analysis

Prompt gamma-ray neutron activation analysis (PGNAA) is widely used to determine the elemental composition of bulk samples. The detection sensitivities of PGNAA are often restricted by the inherent poor signal-to-noise ratio (SNR). There are many sources of noise (background) including the natural background, neutron activation of the detector, gamma-rays associated with the neutron source and prompt gamma-rays from the structural materials of the analyzer. Results of the prompt gamma-ray coincidence technique show that it could greatly improve the SNR by removing almost all of the background interferences. The first specific Monte Carlo code (CEARCPG) for coincidence PGNAA has been developed at the Center for Engineering Application of Radioisotopes (CEAR) to explore the capabilities of this technique. Benchmark bulk sample experiments have been performed with coal, sulfur, and mercury samples and indicate that the code is accurate and will be very useful in the design of coincidence PGNAA devices.     

Effect of adsorbates on the formation of doubly excited He atoms during impact of He ions on a Ni(1 1 0) surface

The formation of doubly excited states of He atoms during impact of He²⁺ ions with projectile energies of 60-1000 eV under near-grazing angles of incidence of 5°-20° on clean and adsorbate-covered Ni(1 1 0) surfaces is studied by means of Auger electron spectroscopy. Pronounced dependencies of electron spectra from autoionization of atoms in doubly excited 2s², 2s2p and 2p² configurations on the coverage of the target surface with adsorbates are observed. These are directly related to work function changes, which are studied for the controlled adsorption of oxygen. Changes of the electron spectra on the target temperature are found for adsorbate-covered surfaces only, which puts into question recent interpretations of similar electron spectra in terms of a high local electron spin polarization of Ni(1 1 0) by an alternative interpretation based on thermal desorption or dissolution into bulk of surface contaminations. The formation of doubly excited states is studied for the oxygen p(2 × l) and p(3 × l) superstructures on Ni(1 1 0) in order to provide well-defined experimental data for theoretical investigations.     

Modification of poly(methyl methacrylate) by keV Ar deposition

Classical molecular dynamics simulations are used to examine 1 keV Ar atom bombardment on the surface of poly(methyl methacrylate) (PMMA), which induces sputtering and chemical modifications to the surface. The simulations are carried out at various surface temperatures that range from 200 to 600 K. The results indicate that different fragments of PMMA, as characterized by their mass, are preferentially sputtered from the surface at the various temperatures considered. In addition, the simulations predict that small fragments are produced by the high energy deposition process. However, larger sized fragments are generated when the surface temperature is close to the glass transition temperature of PMMA. The atomic-scale processes by which these occur are elucidated by the simulations.     

Quantum interference in grazing scattering of swift He atoms from LiF(0 0 1) surfaces: Surface eikonal approximation

This work deals with the interference effects recently observed in grazing collisions of few-keV atoms with insulator surfaces. The process is studied within a distorted-wave method, the surface eikonal approximation, based on the use of the eikonal wave function and involving axial channeled trajectories with different initial conditions. The theory is applied to helium atoms impinging on a LiF(0 0 1) surface along the 〈1 1 0〉 direction. The role played by the projectile polarization and the surface rumpling is investigated. We found that when both effects are included, the proposed eikonal approach provides angular projectile spectra in good agreement with the experimental findings.     

Optical emission from Be, Cu and CuBe targets during ion beam sputtering

A spectral structure of the radiation (190-590 nm) emitted during sputtering of polycrystalline Cu, Be and CuBe targets by Kr⁺ ions with 5 keV have been presented. Evolution of surface composition during ion beam sputtering is investigated. Several time scales are distinguished, corresponding to different processes: the elimination of surface contaminants, the removal of the corroded layer. The implications for the use of ion beam optical spectroscopy in surface analysis are discussed. In the case of Be and Cu98 Be2, a molecular structure appears between 492 nm and 502 nm. It is similar for both samples and is ascribed to de-excitation of BeH.     

Surface transformation of graphite or diamond following Highly Charged Ion irradiation

Highly Charged Ions (HCI) approaching surfaces at nm distances are known to extract a very large number of electrons from the target. Over dielectric surfaces, the positive holes left following the removal of the electrons cannot be immediately neutralized, thereby locally inducing a huge stress and creating permanent surface modifications on very small dots. We present in this paper experiments on the structural transformations induced by irradiation with HCI of graphite and diamond surfaces characterized using the Atomic Clock Property of the Hollow Atoms (ACPHA) technique.     

X-ray characterization of surfaces irradiated with highly charged ions

Highly charged ions (HCI) approaching, touching or penetrating dielectric surfaces extract many electrons of the solid leading to the formation of permanent surface modifications. The ions which capture the electrons in their outermost shells form hollow atoms which emit X-rays during their decay to the ground state. In this paper one presents experiments showing that these X-rays) allow diagnosing the electric nature of the surfaces. HCI while modifying the structure of surfaces may then also be used to diagnose these changes on line or off line.     

SIMS analysis of xenon and krypton in uranium dioxide: A comparison of two models of gas-phase ionisation

Reasonable detection limits in secondary ion mass spectrometry (SIMS) analysis of inert gases in solids may be achieved by gas-phase ionisation. For Xe in UO₂ Desgranges and Pasquet (D&P) have recently reported that the ion intensity can be enhanced significantly using ion bombardment in combination with an oxygen jet directed at the sputtered area. A similar effect was reported by Portier et al. for Kr in UO₂. The enhancement was attributed to ionisation by an interaction with oxygen atoms and molecules (D&P model). The proposed mechanism is at variance with a recently outlined model of gas-phase ionisation involving charge transfer between the ejected atoms and the incoming primary ions. The purpose of this study was to clarify these contradictory views by a reanalysis of the original data. Access to all relevant original data was kindly provided by L. Desgranges. In contrast to expectation based on the D&P model, step-wise increases in the flow rate of the oxygen jet did not result in an immediate response of . Instead, transient yield changes were observed, with characteristic rise times that were even longer for Xe⁺ than for uranium specific signals. This observation invalidates the idea that ionisation of Xe atoms is due to interaction with oxygen molecules of the jet. Recalling well known transient phenomena in ion-bombardment induced photon emission, it is argued that the enhancement effect may be associated with the increase in the oxidation state of the sample, as a result of which the fraction of Xe (or Kr) atoms leaving the sample in an electronically excited state is presumably increasing, thus enlarging the effective cross section for charge transfer. Alternatively, the enhancement may be due to a lowering of the ejection velocity of rare gas atoms, possibly caused by the increase in near-surface sample oxidation. A second problem with the D&P study is the use of as a reference signal. Literature data as well as new results reveal that and UO⁺ secondary ions dominate the SIMS spectrum of oxidised uranium at energies <60 eV, the U⁺ fraction amounting to only 1% or less. Other issues are (i) the significant variation of the sample erosion rate that occurred upon deliberate changes of the mean primary ion current density, (ii) the associated bombardment induced, progressive oxygen depletion of the sample, (iii) the presence of a background superimposed on the Xe⁺ signals, a significant effect at low current densities and (iv) the space-charge broadening of the primary ion beam at high beam currents. Eliminating all these interfering factors, the (reduced) ionisation probabilities of Xe⁺ were found to be in accordance with gas-phase ionisation by charge exchange, even in the pressure of excessive oxygen flooding.     

Alkali ion scattering from Ag(0 0 1) and Ag thin films at low and hyperthermal energies

We have investigated the scattering of K⁺ and Cs⁺ ions from a single crystal Ag(0 0 1) surface and from a Ag-Si(1 0 0) Schottky diode structure. For the K⁺ ions, incident energies of 25 eV to 1 keV were used to obtain energy-resolved spectra of scattered ions at θ_i = θ_f = 45°. These results are compared to the classical trajectory simulation safari and show features indicative of light atom-surface scattering where sequential binary collisions can describe the observed energy loss spectra. Energy-resolved spectra obtained for Cs⁺ ions at incident energies of 75 eV and 200 eV also show features consistent with binary collisions. However, for this heavy atom-surface scattering system, the dominant trajectory type involves at least two surface atoms, as large angular deflections are not classically allowed for any single scattering event. In addition, a significant deviation from the classical double-collision prediction is observed for incident energies around 100 eV, and molecular dynamics studies are proposed to investigate the role of collective lattice effects. Data are also presented for the scattering of K⁺ ions from a Schottky diode structure, which is a prototype device for the development of active targets to probe energy loss at a surface.     

On the emission of MoCs molecular ions from Cs irradiated molybdenum surface

The present paper deals with the emission of atomic and molecular ions from elemental molybdenum surface under Cs⁺ bombardment to explore the MCs⁺ formation mechanism with changing Cs surface coverage. Integrated count of MoCs⁺ shows a monotonic increase with increasing primary ion energy (1-5 keV). Change in MoCs⁺ intensity is attributed to the variation of surface work function ? and cesium surface concentration c_Cs due to varying impact energies. Variation of c_Cs has been obtained from the expression, c_Cs ∝ 1/(1 + Y) where Y is the elemental sputtering yield estimated from TRIM calculations. Systematic study of the energy distributions of all species emerging from Mo target has been done to measure the changes in surface work function. Changing slopes of the leading parts of Cs⁺ energy distributions suggest a substantial depletion in surface work function ? with decreasing primary ion energies. Δ? shows a linear dependence on c_Cs. The maximum reduction in surface work function Δ?_max = 0.69 eV corresponds to the highest value of c_Cs = 0.5. A phenomenological model, based on the linear dependence of ? on c_Cs, has been employed to explain the MoCs⁺ data.     

Spectral analysis method for deriving RBS-like carbon spectra from the C(α,α)C resonant reaction

This article presents a spectral analysis method that detects C using the high-sensitivity of the 4.26 MeV resonance of the ¹²C(α,α)¹²C nuclear reaction while avoiding issues arising from the peaky and asymmetric resonance shape, which complicates depth-sensitive C analysis. By averaging nuclear reaction spectra taken with a set of conveniently chosen He beam energies, we obtain C spectra with amplified intensity, but shape similar to Rutherford backscattering spectrometry (RBS) spectra. The latter fact allows intuitive reading of underlying C depth profiles without employing spectrum simulation software. The method was first applied to simulated samples whose nuclear reaction spectra were generated by SIMNRA, which allowed checking for method accuracy by comparison to corresponding simulated RBS spectra. As real examples of the method application, it was applied to detect depth-sensitive C signals from SiC substrates covered by SiO₂ layers and from 50 nm hafnium-based films deposited on Si by metal-organic chemical vapor deposition.     

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.     

Safe radioisotope thermoelectric generators and heat sources for space applications

Several isotopes are examined as alternatives to ²³⁸Pu that is traditionally used in radioisotope thermoelectric generators (RTGs) and heating units (RHUs). The radioisotopes discussed include ²⁴¹Am, ²⁰⁸Po, ²¹⁰Po, and ⁹⁰Sr. The aim of this study is to facilitate the design of an RTG with a minimal radiation dose rate and mass including any required shielding. Applications of interest are primarily space and planetary exploration. In order to evaluate the properties of the alternative radioisotopes a Monte Carlo model was developed to examine the radiation protection aspect of the study. The thermodynamics of the power generation process is examined and possible materials for the housing and encapsulation of the radioisotopes are proposed. In this study we also present a historical review of radioisotope thermoelectric generators (RTGs) and the thermoelectric conversion mechanism in order to provide a direct comparison with the performance of our proposed alternative isotope systems.     

Effect of spin polarization of Ni(1 1 0) surface on Auger neutralization for grazing scattering of He ions

The survival of ions during grazing scattering of keV He⁺ ions from a clean Ni(1 1 0) surface is studied as function of target temperature. We observe ion fractions in the scattered beams of typically 10⁻³ which show a slight increase with temperature of the target surface. From computer simulations of projectile trajectories we attribute this enhancement for ion fractions to effects of thermal vibrations of lattice atoms on the survival of ions in their initial charge state. Based on concepts of Auger neutralization, we discuss the role of the spin polarization of target electrons on charge transfer. We do not find corresponding signatures in our data and conclude that in the present case of Ni(1 1 0) the spin polarization has to be small.     

TOF-LEIS spectra of Ga/Si: Peak shape analysis

Low energy ion scattering (LEIS) is used to characterize Ga layers deposited onto Si(1 1 1)-(7 × 7) substrates at different deposition temperatures. The Ga/Si system exhibits a pronounced 3D island growth and thus is a suitable object to investigate the relation between LEIS-peak shapes and the morphology of thin films. It is shown that up to a certain critical depth (a few MLs) the single scattering component can be used as a measure of the number of surface Ga atoms per unit area. If a higher amount of Ga is deposited, the single scattering model is not valid anymore and multiple scattering becomes significant. The Ga peak starts to be asymmetric with a well developed multiple scattering component. Such a component can be utilized for the observation of the morphology of the layers. It was found that the more intensive the 3D growth of adsorbed Ga atoms on the Si(1 1 1) substrate, the more pronounced is the multiple scattering yield for a given amount of Ga.