Investigation of the projectile atomic number influence to the total sputtering yield in the keV energy region

The non-monotonous dependence of the total sputtering yield on the projectile atomic number, which is unexpected in the frame of the Sigmund linear cascade theory, is investigated using Monte Carlo simulations (program SRIM 2003). This effect is studied on the example of aluminum sputtering by six different projectiles (N, Ne, Al, Ar, Kr and Xe) at normal incidence. The incident projectile energy is 2 keV. Investigation consists of the analyses of ASI distributions of sputtered atoms as well as of nuclear energy loss depth distributions of projectiles with fixed number of ejected atoms. The results show that the non-monotonous behavior of Y(Z) is due to the ability of projectiles somewhat lighter than aluminum to efficiently eject large number of atoms by formation of collision cascades in the subsurface region which are directed towards the surface. On the other hand, ions that are heavier or significantly lighter than aluminum cannot form this type of cascades - the heavier ions cannot transfer a lot of energy to recoils in a primary knock-on collision that will move towards the surface, while significantly lighter ions transfer the energy too deep into the target.     

Depth of origin of atoms sputtered from crystalline targets

Recently, V.I. Shulga and W. Eckstein (Nucl. Instr. and Meth. B 145 (1998) 492) investigated the depth of origin of atoms sputtered from random elemental targets using the Monte Carlo code TRIM.SP and the lattice code OKSANA. They found that the mean depth of origin is proportional to N^−0.86, where N is the atomic density; and that the most probable escape depth is λ₀/2, where λ₀ is the mean atomic distance. Since earlier molecular dynamics simulations with small crystalline elemental targets typically produced a most probable escape depth of zero (i.e., most sputtered atoms came from the topmost layer of the target), we have carried out new molecular dynamics simulations of sputtered atom escape depths with much larger crystalline targets. Our new results, which include the bcc targets Cs, Rb and W, as well as the fcc targets Cu and Au predict that the majority of sputtered atoms come from the first atomic layer for the bcc(1 0 0), bcc(1 1 1), fcc(1 0 0) and fcc(1 1 1) targets studied. For the high-atomic density targets Cu, Au and W, the mean depth of origin of sputtered atoms typically is less than 0.25λ₀. For the low-atomic density targets Cs and Rb, the mean depth of origin of sputtered atoms is considerably larger, and depends strongly on the crystal orientation. We show that the discrepancy between the single-crystal and amorphous target depth of origin values can be resolved by applying a simple correction to the single-crystal results.     

Orbital and whole-atom proton stopping power and shell corrections for atoms with Z ⩽ 36

Stopping cross sections and shell corrections for atoms with 1 ? Z ? 36 have been evaluated using a technique based on Sigmund's kinetic theory of electronic stopping. Results are tabulated for projectile velocities from 1 to 60 atomic units both for the whole atom and for the individual subshells.     

Sputtering of GaAs under oblique Cs bombardment: A simulation study

Sputtering of GaAs under oblique 2–10 keV Cs ion bombardment is studied by means of computer simulation as applied to the experimental data by Verdeil et al. published recently. Special attention is given to the angular distribution of sputtered atoms in the steady-state limit and to the relevant concentrations of surface Ga and As atoms, S_Ga and S_As, respectively. The best-fit values of S_Ga and S_As found in simulations favor segregation of As. A very pronounced effect of resputtering of atoms deposited on a collector of sputtered matter is noted. For forecasting purposes, the sputtering of GaAs under oblique bombardment with 0.1–1 keV Cs ions is also shortly considered.     

Influence of the projectile charge state on the ionization probability of sputtered particles

We present a computational study of the effect of the projectile charge state on secondary ion formation in sputtering. A molecular dynamics simulation of an atomic collision cascade is combined with a kinetic excitation model including electronic friction and electron promotion in close atomic collisions. The model is extended to account for potential excitation following the bombardment with a highly charged ion (HCI). The spatial spreading of the excitation generated in the cascade is treated in an diffusive approach. The excitation energy density profile obtained this way is parametrized via an effective electron temperature, which is then used to calculate the ionization probability of each sputtered atom in terms of a simple charge exchange model. The results obtained for the impact of a 5 keV Ag atom onto a solid silver surface show that the average ionization probability increases from 4.7×10^-4 for a neutral projectile to 5.4×10^-4 for a highly charged projectile ion with a total ionization energy of 576 eV.     

Photon emission produced by particle-surface collisions

Visible, ultraviolet and infrared optical emission results from low-energy (20 eV–10 keV) particle-surface collisions. Several distinct kinds of collision induced optical radiation are discussed which provide fundamental information on particle-solid collision processes. Line radiation arises from excited states of sputtered surface constituents and backscattered beam particles. This radiation uniquely identifies the quantum state of sputtered or reflected particles, provides a method for identifying neutral atoms sputtered from the surface and serves as the basis for a sensitive surface analysis technique. Broadband radiation from the bulk of the solid is attributed to the transfer of projectile energy to the electrons in the solid. Continuum emission observed well in front of transition metal targets is believed to arise from excited atom clusters (diatomic, triatomic etc.) ejected from the solid in the sputtering process. Application of sputtered atom optical radiation for surface and depth profile analysis is demonstrated for the case of submonolayer quantities of chromium on silicon and aluminium implanted in SiO₂.     

X-ray photoelectron studies on stainless steel (SUS 304) in a heliotron e toroidal plasma confining device

This paper describes the chemical oxidization state of SUS 304 stainless steel samples in the divertor region with neutral beam injection heating (1.7 MWH⁰ → H⁺) in a Heliotron E toroidal plasma confining device. X-ray photoelectron spectroscopy (ESCA) determined chemical compositions and oxidization stages in 17 channels stainless steel samples. It is found that a strongly sputtered divertor region is localized helically in a vacuum chamber. The FeO with 50 Å depth is a major component of the sputtered divertor region. It is verified that impurity oxygen atoms are buried in titanium gettered surface. The main process is suggested to be that oxygen atoms are deeply trapped chemically in titanium oxide TiO₂.     

The energy distribution of sputtered particles at low bombarding energies

The transport equations for the ion sputtering of metal targets are solved in the P_L-approximation. After a Laplace transform in the logarithmic energy variable, analytical solutions for the flux at the surface can be obtained. These are numerically Laplace inverted for the case of equal masses of projectile and target atoms and hard sphere interaction; the case of a power law scattering cross section dσ(T) = CT^?1dT is covered in P₁-approximation, too. At high bombarding ion energies, the solution recovers the asymptot for the distribution in energy E of sputtered particles; at low bombarding energies, however, the solution displays — for normally incident ions and perpendicularly emitted target atoms — a steeper spectrum. This is in accordance with measurement. Boundary conditions for a semi-infinite medium as well as for an infinite medium are applied; these show only negligible influence on the solution. Furthermore, a solution by way of B_L-approximation is obtained, which confirms the above results.     

Shape functions for atomic-field bremsstrahlung from electrons of kinetic energy 1–500 keV on selected neutral atoms 1 ≤ Z ≤ 92

A tabulation is presented of theoretical predictions for the shape functions for atomic-field bremsstrahlung for 24 atoms with atomic number Z ranging from 1 to 92 for six incident electron energies T₁ from 1 to 500 keV. The shape function is defined as the ratio of the bremsstrahlung cross section differential in photon energy and angle to the photon energy spectrum. Shape functions have been tabulated for photon angles from 0° to 180° in 5° intervals for 12 values of the fraction of energy radiated /T₁ from 0 to 1.0. The tables for2 ≤ Z ≤ 92 result from interpolations in atomic number and fraction of energy radiated from a set of benchmark data calculated by treating the bremsstrahlung process as a single-electron transition in a relativistic self-consistent screened potential. The table for Z = 1 is calculated using a screened Born approximation.     

Temporal development of sputtered atom distributions from Au(1 1 1) targets following bombardment with 100 keV/atom Au2 ions

Recently Bouneau et al. measured the angular and energy distributions of negative Au_n (n=2–7) ions emitted from gold targets following bombardment with swift gold cluster projectiles. They found that the energy distributions could be fitted with a spike-like model, and that the angular distributions were independent of the azimuthal emission angle and relatively strongly forward directed. We have used MD simulations to investigate the temporal development of energy and angular distributions of sputtered atoms from Au(1 1 1) targets following bombardment with 100 keV/atom Au₂ ions. Our results show that during the very early stages of the collision cascade the energy distribution of sputtered atoms is described well by the linear cascade model. Essentially all high energy sputtered atoms are emitted during this phase of the collision cascade. However, the energy distributions of atoms sputtered after 0.5 ps were typical of emission from a thermal spike and could be fitted well with a Sigmund–Claussen model. The polar angle distributions of sputtered atoms were strongly forward directed early in the collision cascade, but became less forward directed as the thermal spike developed.     

Molecular dynamics simulations to explore the effect of chemical bonding in the keV bombardment of Si with C60, Ne60 and Ne60 projectiles

Depth profiling experiments using secondary ion spectrometry (SIMS) have shown effects that are characteristic to the pairing of the projectile with a Si target. Previous molecular dynamics simulations demonstrate that this unusual behavior is due to the fact that strong covalent bonds are formed between the C atoms in the projectile and the Si atoms in the target, which result in the implantation of carbon into the solid. The focus of this paper is to understand how the formation of chemical bonds affects the net sputtered yield. The results of molecular dynamics simulations of the keV bombardment of Si with C₆₀, Ne₆₀ and ¹²Ne₆₀ at normal incidence are compared over a range of incident kinetic energies from 5 to 20 keV. The net yields with Ne₆₀ and ¹²Ne₆₀ are significantly greater than with C₆₀ at all incident kinetic energies, with ¹²Ne₆₀ having the largest values. Application of the mesoscale energy deposition footprint (MEDF) model shows that the initial deposition of energy into the substrate is similar with all three projectiles. Snapshots of the initial pathway of the projectile atoms through the substrate show a similar lateral and vertical distribution that is centered in the region of the energy footprint. Therefore, the reason for the reduced yield with C₆₀ is that the C atoms form bonds with the Si atoms, which causes them to remain in the substrate instead of being sputtered.     

Velocity parameters of atomic wavefunctions

The average linear and quadratic velocity of atomic electrons, and also the most probable velocities are calculated for atoms with Z = 1 to Z = 54 by using the Roothaan-Hartree-Fock atomic wavefunctions of Celmenti and Roetti.     

Inner-shell ionization and the Z13 and barkas effects in stopping power

The basic evidence for departure of energy loss phenomena from the Z₁² scaling law of the plane-wave Born approximation is recounted for bare projectiles with atomic number Z₁. The several theoretical treatments of higher order contributions to stopping power theory are characterized. Even though there are strong suggestions that an appropriately cut-off contribution from distant collisions of order Z₁³ and the Bloch term of order Z₁⁴ are sufficient to account for the data with light ions, the status of e and theory does not provide a definite conclusion about the nature of the Z₁³ term which contributes to the Barkas effect. The role of higher-order terms in inner-shell ionization as the primary origin of the Barkas effect is explained. An example of how inner-shell physics contributes higher-order effects through a polarized K-shell wave function is given.     

Energy distributions of neutral atoms sputtered by very low energy heavy ions

Polycrystalline Cu was sputtered by normally incident, very low energy Ar⁺ ions (E₀ = 40–1000 eV). The kinetic energy (E) distributions of the neutral Cu atoms sputtered normally from the Cu surface were measured, using secondary neutral mass spectrometry. For values of E₀ above approximately 600 eV, the observed energy distributions agreed closely with the Thompson-Sigmund theory. For values of E₀ less than about 600 eV the distributions fell off faster than predicted by the Thompson-Sigmund theory, and the peak value of the distribution shifted to somewhat lower energies. Both these effects were exaggerated as E₀ was further lowered. The average kinetic energy of the sputtered neutral Cu atoms increased with increasing E₀. The rate of this increase was less at higher values of E₀.     

Sputtering of thin benzene films by large noble gas clusters

Molecular dynamics computer simulations have been employed to investigate the sputtering process of a benzene (C₆H₆) monolayer deposited on Ag{1 1 1} induced by an impact of slow clusters composed of large number of noble gas atoms. The sputtering yield, surface modifications, and the kinetic energy distributions of ejected species have been analyzed as a function of the cluster size and the binding energy of benzene to the Ag substrate. It is shown that high- and low-energy components can be identified in the kinetic energy distributions of ejected molecules. The mechanistic analysis of calculated trajectories reveals that high-energy molecules are emitted by direct interaction with projectile atoms that are backreflected from the metal substrate. Most of the molecules are ejected by this process. Low-energy molecules are predominantly emitted by a recovering action of the substrate deformed by the impact of a massive cluster. The increase of the binding energy leads to attenuation of both high- and low-energy ejection channels. However, low-energy ejection is particularly sensitive to the variation of this parameter. The area of the molecular overlayer sputtered by the projectile impact is large and increases with the cluster size and the kinetic energy of the projectile. Also the size and the shape of this area are sensitive to the changes of the binding energy. The radius of the sputtered region decreases, and its shape changes from almost circular to a ring-like zone when the binding energy is increased. Some predictions about the perspectives of the application of large clusters in the organic secondary ion mass spectrometry are discussed.     

Photon interaction and energy absorption in glass: A transparent gamma ray shield

The effective atomic number, Z_eff, the effective electron density, N_e,eff, and the energy dependence, ED, have been calculated at photon energies from 1 keV to 1 GeV for CaO-SrO-B₂O₃, PbO-B₂O₃, Bi₂O₃-B₂O₃, and PbO-Bi₂O₃-B₂O₃ glasses with potential applications as gamma ray shielding materials. For medium-Z glasses, Z_eff is about constant and equal to the mean atomic number in a wide energy range, typically 0.3 < E < 4 MeV, where Compton scattering is the main photon interaction process. In contrast, for high-Z glasses there is no energy region where Compton scattering is truly dominating. Heavy-metal oxide glasses containing PbO and/or Bi₂O₃ are promising gamma ray shielding materials due to their high effective atomic number and strong absorption of gamma rays. They compare well with concrete and other standard shielding materials and have the additional advantage of being transparent to visible light. The single-valued effective atomic number calculated by XMuDat is approximately valid at low energies where photoelectric absorption is dominating.     

Comparison of some lead and non-lead based glass systems, standard shielding concretes and commercial window glasses in terms of shielding parameters in the energy region of 1 keV-100 GeV: A comparative study

The effective atomic numbers, Z_eff of some glass systems with and without Pb have been calculated in the energy region of 1 keV-100 GeV including the K absorption edges of high Z elements present in the glass. Also, these glass systems have been compared with some standard shielding concretes and commercial window glasses in terms of mean free paths and total mass attenuation coefficients in the continuous energy range. Comparisons with experiments were also provided wherever possible for glasses. It has been observed that the glass systems without Pb have higher values of Z_eff than that of Pb based glasses at some high energy regions even if they have lower mean atomic numbers than Pb based glasses. When compared with some standard shielding concretes and commercial window glasses, generally it has been shown that the given glass systems have superior properties than concretes and window glasses with respect to the radiation-shielding properties, thus confirming the availability of using these glasses as substitutes for some shielding concretes and commercial window glasses to improve radiation-shielding properties in the continuous energy region.     

Single- and multiple-electron loss cross-sections for fast heavy ions colliding with neutrals: Semi-classical calculations

Extensive calculations of single, multiple and total electron-loss cross-sections of fast heavy ions in collisions with neutral atoms are performed in the semi-classical approximation using the DEPOSIT code based on the energy deposition model and statistical distributions for ionization probabilities. The results are presented for Ar¹⁺, Ar²⁺, Kr⁷⁺, Xe³⁺, Xe¹⁸⁺, Pb²⁵⁺ and U^q+ (q = 10, 28, 39, 62) ions colliding with H, N, Ne, Ar, Kr, Xe and U atoms at energies E > 1 MeV/u and compared with available experimental data and the n-particle classical-trajectory Monte Carlo (nCTMC) calculations. The results show that the present semi-classical model can be applied for estimation of multiple and total electron-loss cross-sections within accuracies of a factor of 2.From calculated data for the total electron-loss cross-sections σ_tot, their dependencies on relative velocity v, the first ionization potential I₁ of the projectile and the target atomic number Z_A are found and a semi-empirical formula for σ_tot is suggested. The velocity range, where the semi-classical approximation can be used, is discussed.     

Ta cluster bombardment of graphite: molecular dynamics study of penetration and damage

We model the interaction of Ta_n clusters (n=1, 2, 4, 9) of 555 eV/atom energy with a graphite (1000) surface. The mean penetration depth of the cluster atoms as well as the depth of the center of the damage zone increase with cluster size. The number of disordered atoms increases superlinearly with the cluster size. For the case of Ta₂ – and to a lesser extent also for Ta₄ – cluster orientation affects the results.     

Effective atomic numbers for photon energy absorption of essential amino acids in the energy range 1 keV to 20 MeV

Effective atomic numbers for photon energy-absorption (Z_PEAeff) of essential amino acids histidine, leucine, lysine, methionine, phenylalanine, threonine, tryptophan and valine have been calculated by a direct method in the energy region of 1 keV to 20 MeV. The Z_PEAeff values have been found to change with energy and composition of the amino acids. The variations of mass energy-absorption coefficient, effective atomic number for photon interaction (Z_PIeff) and Z_PEAeff with energy are shown graphically. Significant differences exist between Z_PIeff and the Z_PEAeff in the energy region of 8-100 keV for histidine and threonine; 6-100 keV for leucine, lysine, tryptophan, phenylalanine and valine; 15-400 keV for methionine. The effect of absorption edge on effective atomic numbers and the possibility of defining two set values of these parameters at the K-absorption edge of high-Z element present in the amino acids are discussed. The reasons for using Z_PEAeff rather than the commonly used Z_PIeff in medical radiation dosimetry for the calculation of absorbed dose in radiation therapy are also discussed.