Electronic Stopping Power Research Articles

Electron emission induced by keV protons from tungsten surface at different temperatures

The electron emission yield is measured from the tungsten surface bombarded by the protons in an energy range of 50 keV–250 keV at different temperatures. In our experimental results, the total electron emission yield, which contains mainly the kinetic electron emission yield, has a very similar change trend to the electronic stopping power. At the same time, it is found that the ratio of total electron emission yield to electronic stopping power becomes smaller as the incident ion energy increases. The experimental result is explained by the ionization competition mechanism between electrons in different shells of the target atom. The explanation is verified by the opposite trends to the incident energy between the ionization cross section of M and outer shells.

Irradiation of Phenylalanine at 300 K by MeV Ions.

Phenylalanine (Phe) is an amino acid that has been identified in carbonaceous meteorites; its formation mechanism in space is unknown, and its radioresistance has been the subject of investigation. This work aims at studying, in the laboratory, the Phe radiolysis by cosmic analogues. The Phe destruction rate, at 300 K, is measured for H, He, and N ion beam irradiation in the 0.5 to 2 kinetic MeV range. Fourier transform infrared (FTIR) spectroscopy was employed to monitor the molecular degradation as a function of fluence. The Phe apparent destruction cross-section, σapd, which includes radiolysis and sputtering processes, is determined to be proportional to the electronic stopping power, Se. The measured parameter D0 = 14.3 ± 2.2 eV/molec in the relationship, and = Se/D0 is interpreted as the mean absorbed dose necessary to dissociate or eject a Phe molecule. The Phe half-life in the interstellar medium is predicted to be about 10 million years, H+ ions the main destructive cosmic ray constituent.

First-principles study of the electronic stopping power of Zn for protons

The electronic stopping power of Zn for energetic protons is studied by using a nonequilibrium approach based on real-time time-dependent density-functional theory combined with molecular dynamics simulations. We calculated the electronic stopping power of protons traveling along two channeling trajectories depending on the impact parameter and off-channeling trajectories, and revealed the mechanism for d-electron excitation. In the low-velocity range, we reproduced not only the velocity proportionality of the stopping power of Zn for protons, but also the smooth transition between two velocity proportionality regimes, which is ascribed to the gradually increasing efficiency for d-electron excitation. The off-channeling electronic stopping power is in a good agreement with experimental data in the low and middle-velocity regimes. Our results showed that the contribution of d-electron excitation to the electronic stopping is remarkable in the high-velocity regime.

Investigation of radiation damage using thermal spike model for SHI irradiation on Al2O3

The material exposed to energetic radiation may change its properties and performance. Ion beam irradiation is an established method to investigate radiation damage in materials. In the present study, SRIM code is employed as a tool to determine the electronic and nuclear energy losses and displacement per atom (DPA) associated with the damage induced in Al2O3 using 100 MeV Au ion. We have further studied the creation of 100 MeV Au ion induced molten zone along the ion track in Al2O3 in the framework of the thermal spike (TS) model. Using the in-elastic thermal spike model, elastic thermal spike model, and unified thermal spike model, the evolution of lattice temperature and latent track radius as a function of depth of Al2O3 for 100 MeV Au ion irradiation are investigated. The current results demonstrate that the latent track radius shows a U-shaped variation based on the combined effect of electronic stopping power and nuclear stopping power. In order to corroborate these results, an additional irradiation experiment was performed using swift heavy ion (SHI), 100 MeV Au ions with fluence 1×1014 ions/cm2 for Al2O3. To investigate the structural properties, surface morphology and to identify the defects in the samples, pristine and irradiated Al2O3 samples were characterized by Grazing Incident X-Ray Diffraction (GIXRD), Atomic Force Microscopy (AFM) and Photoluminescence Spectroscopy (PL). AFM study shows the increase in roughness after SHI irradiation. A decrease in intensity of PL spectra upon SHI irradiation indicates the formation of new defects and disordered structures in the material, which is quite in agreement with the theoretical results.

First-principles simulation of the electronic stopping power of He ions in Al at finite temperature

The electronic stopping power of low-energy He projectile particles moving through an Al film under channeling and off-channeling trajectories and its temperature dependence are studied by combining the time-dependent density-functional-theory method with molecular dynamics simulations. The results show that the effect of target temperature on target stopping power can be divided into two aspects which are derived from the target electron and target ion. Below 500 K, the effect of the target-electron temperature on target stopping power is almost negligible. The influence of the target-ion temperature on target stopping power can be divided into two aspects which are derived from the displacement and energy dissipation of target ions. The displacement of the target ion can result in two trends that change the target stopping power: (1) The target ion is closer to the center of lattice channel after displacement, which leads to the increase of target stopping power. (2) The target ion is farther away from the center of the lattice channel after displacement, which leads to the decrease in target stopping power. As the temperature increases, the target ions are more likely to appear farther away from the lattice channel than closer to the center of the lattice channel, so the average displacement of the target ions will lead to a decreasing trend of the target stopping power with the increase of temperature. Under the condition of a given ionic density in the target, the energy dissipation capacity of target ions increases with the increase of temperature, resulting in the tendency of the target stopping power to increase with the increase of temperature. Our calculated stopping powers are in good agreement with the experimental data and reproduced the deviation from velocity proportionality found in the experimental results for a ${\mathrm{He}}^{+}$ ion in Al, validating our approach and numerical implementation.

A spatial and temporal characterisation of single proton acoustic waves in proton beam cancer therapy.

An in vivo range verification technology for proton beam cancer therapy, preferably in real-time and with submillimeter resolution, is desired to reduce the present uncertainty in dose localization. Acoustical imaging technologies exploiting possible local interactions between protons and microbubbles or nanodroplets might be an interesting option. Unfortunately, a theoretical model capable of characterising the acoustical field generated by an individual proton on nanometer and micrometer scales is still missing. In this work, such a model is presented. The proton acoustic field is generated by the adiabatic expansion of a region that is locally heated by a passing proton. To model the proton heat deposition, secondary electron production due to protons has been quantified using a semi-empirical model based on Rutherford's scattering theory, which reproduces experimentally obtained electronic stopping power values for protons in water within 10% over the full energy range. The electrons transfer energy into heat via electron-phonon coupling to atoms along the proton track. The resulting temperature increase is calculated using an inelastic thermal spike model. Heat deposition can be regarded as instantaneous, thus, stress confinement is ensured and acoustical initial conditions are set. The resulting thermoacoustic field in the nanometer and micrometer range from the single proton track is computed by solving the thermoacoustic wave equation using k-space Green's functions, yielding the characteristic amplitudes and frequencies present in the acoustic signal generated by a single proton in an aqueous medium. Wavefield expansion and asymptotic approximations are used to extend the spatial and temporal ranges of the proton acoustic field.

MeV Cluster Ion Beam–Material Interaction

This paper treats the characteristic topics of MeV/atom cluster ion beams produced using tandem accelerators both in the production stage and in the penetration stage from the viewpoint of fundamental processes. The former is related to atomic collisions in that production and decay of a cluster ion Cn+ (n=1−4) colliding with a charge-changing rare gas underlined through the electron-loss process. Regarding the latter, relatively small carbon clusters Cn+ (n=2−10) are treated. The reduction effect of the average charge of cluster ions in a material is first presented. Next, the electronic stopping power and the energy loss, the polarization force, and the coulomb explosion under cluster-ion impact are described in the dielectric function form. Alignment and structure effects are stressed. As a large and highly symmetric cluster, the electronic stopping power and the average charge are shown for a C60 cluster ion moving inside a solid. Throughout the paper, it is emphasized that the vicinage effect originating from correlation on spatial structure and orientation of constituent ions plays the key role. Moreover, results obtained in cluster production and penetration phenomena are mostly different from multiplication of those under single-ion impact.

Development of an electronic stopping power model based on deep learning and its application in ion range prediction

Deep learning algorithm emerges as a new method to take the raw features from large dataset and mine their deep implicit relations, which is promising for solving traditional physical challenges. A particularly intricate and difficult challenge is the energy loss mechanism of energetic ions in solid, where accurate prediction of stopping power is a long-time problem. In this work, we develop a deep-learning-based stopping power model with high overall accuracy, and overcome the long-standing deficiency of the existing classical models by improving the predictive accuracy of stopping power for ultra-heavy ion with low energy, and the corresponding projected range. This electronic stopping power model, based on deep learning algorithm, could be hopefully applied for the study of ion-solid interaction mechanism and enormous relevant applications.

AbInitio Prediction of a Negative Barkas Coefficient for Slow Protons and Antiprotons in LiF.

We report the abinitio prediction of a negative Barkas coefficient in lithium fluoride (LiF) insulator at low velocity (v<0.25 a.u., E_{kin}∼2 keV). The electronic stopping power of protons in LiF has been extensively studied both experimentally and theoretically because of a controversial threshold effect. While our time-dependent density-functional theory simulations confirm the presence of a velocity threshold below which the proton stopping power vanishes, our calculations demonstrate that the antiprotons do not experience such a threshold. The combination of those two contrasting behaviors gives rise to an unprecedented negative Barkas effect: the stopping power of antiprotons is larger than that of protons. We identify that the slow antiproton at close encounter destabilizes a p orbital of the F^{-} anion pointing toward the antiproton. This particular orbital becomes highly polarizable and hence contributes much to the stopping power.

A metal artifact reduction scheme for accurate iterative dual-energy CT algorithms

CT images have been used to generate radiation therapy treatment plans for more than two decades. Dual-energy CT (DECT) has shown high accuracy in estimating electronic density or proton stopping power maps for the treatment. However, the presence of metal implants introduces severe striking artifacts in the reconstructed results, affecting the diagnostic accuracy and treatment performance. In order to reduce the metal artifact in DECT, we introduce a metal artifact reduction scheme for iterative DECT algorithms. The corrupt data is substituted with an estimation in each iteration. We utilize normalized metal artifact reduction (NMAR) composed with image domain decomposition to initialize the algorithm and speed up the convergence. A joint statistic DECT algorithm, dual-energy alternating minimization (DEAM), with the proposed scheme is tested on experimental and clinical data acquired on a Philips Big Bore scanner. We compared DEAM with the proposed method to the original DEAM and vendor reconstructions with and without O-MAR. The visualization and quantitative analysis show that DEAM with the proposed method has the best performance in reducing striking artifacts caused by metallic objects.

Bragg's additivity rule and core and bond model studied by real-time TDDFT electronic stopping simulations: The case of water vapor

The electronic stopping power (Se) of water vapor (H2O), hydrogen (H2) and oxygen (O2) gases for protons in a broad range of energies, centered in the Bragg peak, was calculated using real-time time-dependent density functional theory (rt-TDDFT) simulations with Gaussian basis sets. This was done for a kinetic energy of incident protons (Ek) ranging from 1.56 keV/amu to 1.6 MeV/amu. Se was calculated as the average over geometrically pre-sampled short ion trajectories. The average Se(Ek) values were found to rapidly converge with 25–30 pre-sampled, 2 nm-long ion trajectories. The rt-TDDFT Se(Ek) curves were compared to experimental and SRIM data, and used to validate the Bragg's Additivity Rule (BAR). Discrepancies were analyzed in terms of basis set effects and omitted nuclear stopping at low energies. At variance with SRIM, we found that BAR is applicable to our rt-TDDFT simulations of 2H2 + O2 → 2H2O without scaling for Ek > 40 keV/amu. The hydrogen and oxygen Core and Bond (CAB) contributions to electronic stopping were calculated and found to be slightly smaller than SRIM values as a result of a red-shift in our rt-TDDFT Se(Ek) curves and a re-distribution of weights due to some bond contributions being neglected in SRIM.

Calculation of Mass Stopping Power and Range of Protons as Well as Important Radiation Quantities in Some Biological Human Bodyparts (Water, Muscle, Skeletal and Bone, Cortical)

In this work, the electronic mass stopping power and the range of protons in some biological human body parts (Water, Muscle, Skeletal and Bone, Cortical) were calculated in the energy range of protons 0.04 to 200 MeV using the theory of Bethe-Bloch formula as giving in the references. All these calculations were done using Matlab program. The data related to the densities, average atomic number to mass number and excitation energies for the present tissues and substances were collected from ICRU Report 44 (1989). The present results for electronic mass stopping powers and ranges were compared with the data of PSTAR and good agreements were found between them, especially at energies between 1 - 200 MeV for stopping power and 4 - 200 MeV for the range. Also in this study, several important quantities in the field of radiation, such as thickness, linear energy transfer (LET), absorbed dose, equivalent dose, and effective dose of the protons in the given biological human body parts were calculated at protons energy 0.04 - 200 MeV.

First-principles study of the electronic stopping power of indium for protons and He ions

The electronic stopping power of protons and He ions traveling along the channeling and off-channeling trajectories in indium is reported based on time-dependent density functional theory combined with Ehrenfest molecular dynamics simulations. We provided an intuitive description of the electronic stopping power for a wide range of ion energies, and revealed the microcosmic excitation mechanism of the semicore $4d$ electrons of In. The velocity-proportional electronic stopping power and the kink velocity which is due to $4d$-electron excitation are reproduced in the low-energy regime. Because the $5s5p$ valence electrons are uniformly distributed in indium, the electronic excitation of valence electrons via Coulomb scattering is independent of the impact parameter in the investigated velocity range. On the contrary, due to the highly localized nature of semicore electrons, the excitation of $4d$ electrons increases significantly with decreasing of the impact parameter, which suggests that it is triggered by direct ion-electron collision. Our calculated stopping power is in quantitative agreement with the experimental data up to the stopping maximum, and showed that the stopping power obtained from the off-channeling geometry is greatly improved in comparison with the channeling results. Finally, we examined the extent to which the linear response theory is applicable to describe the electronic stopping power by quantifying the velocity dependence of the mean steady-state charge of protons and $\ensuremath{\alpha}$ particles and the effective charge state for $\ensuremath{\alpha}$ particles, and it is found that the linear response theory can be used to predict the stopping power in a wider energy range if the mean steady-state charge is used instead of assuming fully ionized charges.

Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations

The inclusion of sophisticated density-dependent electronic stopping and electron-phonon coupling calculated with first-principles methods into molecular dynamics simulations of collision cascades has recently become possible thanks to the development of the so-called electron-phonon (EPH) model. This paper aims at employing the EPH model in molecular dynamics simulations of collision cascades in Si. In this context, the electronic stopping power is investigated in Si at low energies with Ehrenfest dynamics calculations. Also, the parametrization of the EPH model for Si, from first-principles Ehrenfest dynamics simulations to actual molecular dynamics simulations of collision cascades is performed and detailed. We demonstrate that the EPH model is able to reproduce very closely the density-dependent features of the energy lost to electrons obtained with ab initio calculations. Molecular dynamics collision cascade simulations results obtained in Si using the EPH model and the simpler but widely employed two-temperature model are compared, showing important discrepancies in the collision cascades results obtained depending on the model employed.

Stopping power and CSDA range calculations of electrons and positrons over the 20 eV–1 GeV energy range in some water equivalent polymer gel dosimeters

In this study, the stopping power, CSDA range and radiation yield calculations of electrons and positrons over the 20 eV–1 GeV energy range in some water equivalent polymer gel dosimeters were performed. For collision stopping power calculations of electrons and positrons the effective charge concept proposed by Sugiyama were considered. Here, both the effective charge of incident electrons and positrons (z*) and the effective charge (Z*) and the effective mean excitation energy (I*) of the target material were calculated. For the density effect correction the Fano model was selected. For the radiative stopping power analytical model based on the ratio between the collision and the radiative stopping power discribed by Attix was considered. For CSDA range and radition yield the continuous slowing down approximation (CSDA) was considered and the calculations were performed using numerical integral methods. Because of their water equivalent and 3D dose distribution properties, MAGIC and MAGAS polymer gels were selected as a target materials. The calculations were performed by programming all the equations discribed in this study as a computational code. The results of the stopping power, range and radiation yield were compared with those of ESTAR program and PENELOPE Monte Carlo modelling. Some deviations in low and high energy region between the calculated and reference data were observed. However, the similarity between calculated and reference data is remarkable. For the collision stopping power and CSDA range a good agreement between the calculated and reference data was observed for energies >1 keV. Whereas, for the radiative stopping power a good agreement was observed for energies >100 keV.

Nanoindentation testing of Si3N4 irradiated with swift heavy ions

We report the results of the nanoindentation tests of silicon nitride irradiated with Ar (46 MeV), Kr (107 MeV), Xe (167 MeV, 220 MeV) and Bi (710 MeV) ions. The behaviour of hardness with respect to ion fluence was analyzed and correlated with the microstructure evolution examined using transmission electron microscopy. Insignificant changes in hardness are observed for ion species (Ar, Kr) for which the electronic stopping power is less than the threshold of latent track formation. Accumulation of latent tracks produced by Xe and Bi ions results first in hardening and then, after track region overlapping and amorphization of the crystalline matrix, in softening of irradiated silicon nitride.

Modification of SiO2, ZnO, Fe2O3 and TiN Films by Electronic Excitation under High Energy Ion Impact

It has been known that the modification of non-metallic solid materials (oxides, nitrides, etc.), e.g., the formation of tracks, sputtering representing atomic displacement near the surface and lattice disordering are induced by electronic excitation under high-energy ion impact. We have investigated lattice disordering by the X-ray diffraction (XRD) of SiO2, ZnO, Fe2O3 and TiN films and have also measured the sputtering yields of TiN for a comparison of lattice disordering with sputtering. We find that both the degradation of the XRD intensity per unit ion fluence and the sputtering yields follow the power-law of the electronic stopping power and that these exponents are larger than unity. The exponents for the XRD degradation and sputtering are found to be comparable. These results imply that similar mechanisms are responsible for the lattice disordering and electronic sputtering. A mechanism of electron–lattice coupling, i.e., the energy transfer from the electronic system into the lattice, is discussed based on a crude estimation of atomic displacement due to Coulomb repulsion during the short neutralization time (~fs) in the ionized region. The bandgap scheme or exciton model is examined.

Identical Response of Insulators to Irradiations by Swift Heavy Ions: Application to Experiments on Gd2Ti2O7

Track radii Re induced by swift heavy ions are studied. The experimental track data are analyzed in Gd2Ti2O7 pyrochlore in the range Se = 6−54 keV nm−1 (Se: electronic stopping power), including irradiations by low‐ and high‐velocity ions. The Analytical Thermal Spike Model (ATSM) is applied, whose main features are reviewed. The track data of Gd2Ti2O7 exhibit scaling features which mean simple quantitative relationships with track sizes of other insulators controlled only by a single materials parameter (MP), the melting temperature Tm. The Re2−Se track evolution curve is described in the whole range of Se without the application of any individual fitting parameter and MPs apart from Tm; the thresholds for track formation are Set = 6.1 and 14.4 keV nm−1 for E &lt; 2 MeV/nucleon and E &gt; 8 MeV/nucleon, respectively. The unique role of Tm is a highly important limitation for the mechanism of track formation. The practical consequences of the results are discussed with respect to the estimation of irradiation parameters.

First-principles study of semicore electron excitation in the electronic energy loss of ZnO for protons

The electronic stopping power of zinc oxide for protons is presented over a wide range of velocities by using real-time time-dependent density functional theory. We calculated the electronic stopping power of energetic protons for both channeling and off-channeling trajectories, and revealed the microcosmic mechanism of semicore $3d$-electron excitation in ZnO. In the low-energy regime, the stopping power obtained from channeling geometry is in a quantitative agreement with the measured data, which reproduced not only the experimental threshold velocity of the stopping power, but also the deviation from velocity-proportional electronic stopping power which is considered to be caused by excitation of the tightly bound $3d$ electrons. In the high-energy regime, we examined the impact parameter dependence of semicore $3d$-electron excitation of ZnO, and showed that the stopping power obtained from off-channeling geometry greatly improves the simulation results in comparison with the channeling results. We also demonstrated that the electronic energy loss of protons is not only related to the number of electrons excited, but also associated with the energy distribution of excited electrons and holes after collisions.

Reliability and performances of real-time time-dependent auxiliary density functional theory

We recently adapted the Auxiliary DFT framework as implemented in deMon2k to the simulation of time-dependent problems via the Runge and Gross equations. Our implementation of the so-called Real-Time-Time-Dependent ADFT (RT-TD-ADFT) fully benefits from the algorithms available in deMon2k to carry out variational density fitting, notably the MINRES algorithm recently proposed for self-consistent-field calculations. We test here MINRES for the first time in the context of RT-TD-ADFT. We report extensive benchmarks calculations to assess the reliability of the ADFT framework. These encompass the construction of absorption spectra in the gas phase and in solvent, the calculation of electronic stopping power curves, the irradiation of zeolites by swift ions and the investigation of charge migrations with attosecond time resolution. All our results are very encouraging. We show that even small auxiliary basis sets are sufficient to obtain results almost undisguisable from those obtained with large and flexible auxiliary bases. Overall, we establish the reliability of RT-TD-ADFT to simulate electronics dynamics in large or very large molecular systems.