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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Predicting displacement damage for ion irradiation: Origin of the overestimation of vacancy production in SRIM full-cascade calculations

Ion irradiation and implantation have wide applications that demand accurate determination of displacement damage profile and distribution of implanted ion concentration. The prediction of vacancies is especially important to determine displacements per atom (dpa), the standard parameter of primary radiation damage in materials. However, significant discrepancies exist in estimations of vacancies between full-cascade (F-C) and quick calculation (Q-C) options in the popular computer code SRIM. This study inspected the SRIM code and a relatively new code called Iradina, which uses a similar methodology, to develop an understanding of the origin of vacancy overestimation in the F-C options for SRIM and Iradina. Here, we found that the default values of thresholds (namely final energy in SRIM and replacement energy in Iradina) in displacement production calculations results in excessively large number of calculated vacancies and very few replacements. After conducting multiple calculations using SRIM, Iradina, and MARLOWE (all based on the binary collision approximation), a comparison of the results indicates that there is a shortcoming in the SRIM and Iradina F-C methodology for treating near-threshold collisions. This issue is responsible for the deficiency of replacements and excess of calculated vacancies in the SRIM and Iradina F-C results. Drawing on the principles of collision physics, we propose recommendations for modifying the source codes to address these issues.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evaluation of the accuracy of stopping and range of ions in matter simulations through secondary ion mass spectrometry and Rutherford backscattering spectrometry for low energy heavy ion implantation

The freely available “Stopping and Range of Ions in Matter” (SRIM) code is used for evaluating ion beam ranges and depth profiles. We present secondary ion mass spectrometry and Rutherford backscattering experimental results of Si samples implanted with low energy Sb ions to evaluate the accuracy of SRIM simulations. We show that the SRIM simulation systematically overestimates the range by 2–6 nm and this overestimation increases for larger ion implantation energy. For the lowest energy implantation investigated, here we find up to a 25% error between the SRIM simulation and the measured range. Finally, the ion straggle shows excellent agreement between simulation and experimental results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Automation and optimization of stopping and range of ions in matter simulation runtime

Prior to every ion implantation experiment a simulation of the ion range and other relevant parameters is performed using Monte-Carlo based codes. Although increasing computing power has improved the speed of these calculations, the demands on Monte-Carlo codes are also increasing, requiring evaluation of the optimal number of simulations while ensuring accuracy within threshold bounds. We evaluate the “Stopping and Range of Ions in Matter” (SRIM) code due to its widespread usage. We show how dividing simulations into multiple parallel simulations with different random seeds can lead to calculation speedup and find lower bounds for the required number of ion traces simulated based on an exemplar system of a Ga focused ion beam and a high energy C beam as used in high linear energy transfer testing. Here our results indicate simulations can yield results within the underlying data accuracy of SRIM at 10X and 100X shorter simulation time than the SRIM default values.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

A linked-scale coupled model of mass erosion and redistribution in plasma-exposed micro-foam surfaces

Surface evolution due to exposure to harsh environments is of importance in many scientific and technological applications. In plasma-exposed materials, the surface receives charged particles from the plasma, leading to a series of processes that drive the system far from equilibrium and may lead to the severe deterioration of the surface properties. Although surface morphological changes are driven by atomic collisions taking place over picoseconds and nanometers, these processes result in mass loss and redistribution of matter over much larger length and time scales. This necessitates a multi-scale approach capable of capturing the range of processes linking primary atomic collision events with engineering-level surface geometry changes. In this paper, we develop a computational model to simulate the morphological evolution and effective erosion rate of micro-architected tungsten foams during low-energy plasma ion bombardment. Furthermore, the model acts on several length scales, with the energy and angular dependence of the sputtering yield of flat tungsten surfaces determined using the SRIM code based on the binary collision approximation. This information is introduced into a low-fluence, short-term Monte Carlo raytracing model, and further into a high-fluence, long-term particle transport model. In the latter, material particles representing billions of atoms are described in a digitized 3-D representation of the foam structure from X-ray tomography data, and are sputtered off and redeposited using the atomistic information. We show that the redeposition of sputtered atoms leads to partial self-healing in the bottom layers with a sharp reduction in the sputtering coefficient of low density foams, roughly 25% of the solid W value. This is in qualitative agreement with recent experiments on low porosity W structures. At high fluence, the foam structure degrades considerably as there are fewer ligaments available to recapture sputtered atoms and, consequently, the sputtering rate increases again.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Irradiation-induced grain boundary migration in an ion irradiated Fe-Ni-Cr-Mn alloy

Irradiation-induced grain boundary migration (RIGM) has previously been observed in different metallic systems. However, the mechanisms and dependence on irradiation conditions remained unclear. Here, we report on radiation-induced GB migration (RIGM) in a coarse-grain Fe-Ni-Cr-Mn austenitic alloy irradiated with Fe ions at 400 °C to 15, 35, and 70 dpa. Grain boundary migration is only observed in the irradiated regions and exhibits a linear dependence on the locally delivered dose, as estimated from SRIM calculations. Notably, the same linear dependence is noted across the nominal doses. Furthermore, the evidence points to grain boundary migration being mediated by the flux of point defects to grain boundaries and motivates additional systematic studies of RIGM in these systems.

Grain boundary↗
DOE OSTI2022

Fabrication, thermal analysis, and heavy ion irradiation resistance of epoxy matrix nanocomposites loaded with silane-functionalized ceria nanoparticles

This paper describes a detailed understanding of how nanofillers function as radiation barriers within the polymer matrix, and how their effectiveness is impacted by factors such as composition, size, loading, surface chemistry, and dispersion. Here, we designed a comprehensive investigation of heavy ion irradiation resistance in epoxy matrix composites loaded with surface-modified ceria nanofillers, utilizing tandem computational and experimental methods to elucidate radiolytic damage processes and relate them to chemical and structural changes observed through thermal analysis, vibrational spectroscopy, and electron microscopy. A detailed mechanistic examination supported by FTIR spectroscopy data identified the bisphenol A moiety as a primary target for degradation reactions. Results of computational modeling by the Stopping Range of Ions in Matter (SRIM) Monte Carlo simulation were in good agreement with damage analysis from surface and cross-sectional SEM imaging. All metrics indicated that ceria nanofillers reduce the damage area in polymer nanocomposites, and that nanofiller loading and homogeneity of dispersion are key to effective damage prevention. The results of this study represent a significant pathway for engineered irradiation tolerance in a diverse array of polymer nanocomposite materials. Numerous areas of materials science can benefit from utilizing this facile and effective method to extend the reliability of polymer materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Enabling attractive-repulsive potentials in binary-collision-approximation monte-carlo codes for ion-surface interactions

Abstract Binary Collision Approximation (BCA) codes for ion-material interactions, such as SRIM, Tridyn, F-TRIDYN, and SDtrimSP, have historically been limited to screened Coulomb potentials even at low energies due to the difficulty in numerically solving the Distance of Closest Approach (DOCA) problem for attractive-repulsive potentials. Techniques such as direct n-body simulation or modifications to Newton’s method are either prohibitively costly or not guaranteed to work for all potentials. Advanced rootfinding techniques, such as companion matrix solvers, offer a solution. For many attractive-repulsive potentials, however, a companion matrix cannot be used directly, because there is no way to put the associated functions into a monomial basis form. A complementary technique is proxy rootfinding—by finding the best-fit polynomial approximant of a function, the zeros of the approximant can be guaranteed to be close to the zeros of the function. Using the Chebyshev basis and grid offers additional guarantees with regards to the quality of the approximation, the speed of convergence, and the avoidance of Runge’s phenomenon. By finding Chebyshev interpolants and using the Chebyshev-Frobenius companion matrix, the zeros of any real function on a bounded domain can be found. Here we show that using an Adaptive Chebyshev Proxy Rootfinder with Automatic Subdivision (ACPRAS) with appropriate scaling functions, numerical issues presented by attractive-repulsive potentials, including those of scale, can be handled. Using these techniques, we show that it is possible to include any physically reasonable interatomic potential in a BCA code, and to guarantee correctness of the resulting scattering angle calculations.

Materials Science↗
DOE OSTI2022

Quenching factor measurements of neon nuclei in neon gas

The NEWS-G collaboration uses spherical proportional counters (SPCs) to search for weakly interacting massive particles (WIMPs). Here, in this paper, we report the first measurements of the nuclear quenching factor in neon gas at 2 bar using an SPC deployed in a neutron beam at the TUNL facility. The energy-dependence of the nuclear quenching factor is modeled using a simple power law: $αE^{β}_{nr}$; we determine its parameters by simultaneously fitting the data collected with the detector over a range of energies. We measured the following parameters in Ne : CH 4 at 2 bar: α= 0.2801±0.0050 (fit) ±0.0045 (sys) and β=0.0867±0.020 (fit) ±0.006 (sys). Our measurements do not agree with expected values from SRIM or Lindhard theory. We demonstrated the feasibility of performing quenching factor measurements at sub-keV energies in gases using SPCs and a neutron beam.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Measurements of the ionization efficiency of protons in methane

The amount of energy released by a nuclear recoil ionizing the atoms of the active volume of detection appears “quenched” compared to an electron of the same kinetic energy. This different behavior in ionization between electrons and nuclei is described by the Ionization Quenching Factor (IQF) and it plays a crucial role in direct dark matter searches. For low kinetic energies (below 50 keV ), IQF measurements deviate significantly from common models used for theoretical predictions and simulations. We report measurements of the IQF for proton, an appropriate target for searches of Dark Matter candidates with a mass of approximately 1 GeV , with kinetic energies in between 2 keV and 13 keV in 100 mbar of methane. We used the Comimac facility in order to produce the motion of nuclei and electrons of controlled kinetic energy in the active volume, and a NEWS-G SPC to measure the deposited energy. The Comimac electrons are used as a reference to calibrate the detector with 7 energy points. A detailed study of systematic effects led to the final results well fitted by IQF (E K )=E$^α_K$ / (β+E$^α_K$) with α=0.70±0.08 and β=1.32±0.17 . In agreement with some previous works in other gas mixtures, we measured less ionization energy than predicted from SRIM simulations, the difference reaching 33% at 2 keV .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

IRAD

IRAD (Ion Irradiation and Radiation Damage) is an open-source GUI for SRIM-like vacancy production and implanted ion profile calculations. Using updated databases, IRAD is accessible at https://code.ornl.gov/liny/irad for Windows systems. It performs energy-corrected Iradina calculations, automatically determining dpa and implanted ion concentration, considering total ion fluence. Additional results like ion trajectories, final positions, stopping power distribution, etc., are available. Advanced settings permit customization of parameters such as stopping power database, incident ion angle, and 3D target simulations.

Lin, Yan-Ru [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2021

On the Radiation Effects of Strontium Ions on Satellite Solar Cells in Low Earth Orbits

This study focuses on the radiation effects 19 of Sr + ions—generated from high-altitude nuclear explosions (HANE)—on satellite solar cells in low-Earth orbits (LEO). Along four selected satellite orbits, ion fluences are sampled inside the evolving Sr + distributions for days, determined from our newly developed HANE environment model. These fluences, along with the help of radiation transport codes including the MULASSIS and SRIM models, enable us to quantify the radiation damages by determining the values of total ionizing doses and the equivalent 1 MeV electron fluences for displacement damages. Comparing the dose values to existing experimental data, we conclude that HANE-generated Sr + ions have limited darkening effects to quartz solar cell coverglasses in LEO with apogees of 100s to 1000 km. In addition, with the extremely high equivalent fluences, we also conclude that these Sr+ ions may cause severe or even fatal displacement damage to exposed solar photovoltaic (PV) cells on satellites in LEO. The radiation effects of Sr + ions are much less significant for the orbits with high apogees beyond ten thousand km. We also conducted model parameter sensitivity studies on the charge exchange cross-sections, neutral atmosphere density profiles and explosion local time positions, and the above conclusions stay unchanged. The methodology developed in this study can be extended to other HANE-generated heavy ion species in the future.

14 SOLAR ENERGY↗
DOE OSTI2022

NSRL Time of Flight Study using Carbon Ions at 120 MeV/n

A Carbon ion beam was prepared at an energy of about 120 MeV/n. The Large Binary Filter was used to measure a Bragg peak for the beam. The results in Figure 1 show a range of 332.5 mm of High Density Polyethylene obtained with QC3 located at the 92 inch marker on the NSRL rails. Correcting for half of QC3 (-0.4 mm H 2 O equivalent) yields a kinetic energy of 117.6 MeV/amu at 92” according to the SRIM dE/dx calculator.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Beam Scattering Through Foil at NSRL

In this note, we describe the foil structure that is used in the NASA Space Radiation Laboratory (NSRL) transport line just before D6 septum magnet. Foils of different materials and thickness are used through which different ion species at different energies pass. Foil removes the electrons from the incoming ions and make it fully stripped (or partially stripped is also possible). Further, when charged particles pass through a foil, the outgoing particles form a Gaussian like angular distribution. This Gaussian like distribution passes through a set of octupole magnets creates a uniform beam distribution at the NSRL target which is required for various beam experiments. We utilize the Bmad and SRIM packages to calculate the energy loss through the foils for various ion species at different energies and charge states. Finally, we provide a summary of the energy loss calculations through the foils using these two different methods.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Machine Learning for Predictive Performance Analysis in Charged Particle Beam Tools

Imaging methods driven by probes, electrons, and ions have played a dominant role in modern science and engineering. Opportunities for machine vision and AI that focus on consumer problems like driving and feature recognition, are now presenting themselves for automating aspects of the scientific processes. This proposal aims to enable and drive discovery in ultra-low energy implantation by taking advantage of faster processing, flexible control and detection methods, and architecture-agnostic workflows that will result in higher efficiency and shorter scientific development cycles. Custom microscope control, collection and analysis hardware will provide a framework for conducting novel in situ experiments revealing unprecedented insight into surface dynamics at the nanoscale. Ion implantation is a key capability for the semiconductor industry. As devices shrink, novel materials enter the manufacturing line, and quantum technologies transition to being more mainstream. Traditional implantation methods fall short in terms of energy, ion species, and positional precision. Here we demonstrate 1 keV focused ion beam Au implantation into Si and validate the results via atom probe tomography. We show the Au implant depth at 1 keV is 0.8 nm and that identical results for low energy ion implants can be achieved by either lowering the column voltage, or decelerating ions using bias – while maintaining a sub-micron beam focus. We compare our experimental results to static calculations using SRIM and dynamic calculations using binary collision approximation codes TRIDYN and IMSIL. A large discrepancy between the static and dynamic simulation is found that is due to lattice enrichment with high stopping power Au and surface sputtering. Additionally, we demonstrate how model details are particularly important to the simulation of these low-energy heavy-ion implantations. Finally, we discuss how our results pave a way to much lower implantation energies, while maintaining high spatial resolution.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Light Output Fitting Software

Light output response of scintillators is crucial to the utilization of organic scintillators as effective tools in radiation detection and measurement. While the response is a continuous distribution, the light output corresponding to the maximum energy deposition is crucial in effectively understanding and simulating a detector. There are a variety of fits derived in literature that will vary for every detector material. The Light Output Response Fitter, or LORF Program is a python script designed to easily and quickly compute and plot fits for a variety of scintillator light output models. It includes a stopping power library constructed from SRIM including Organic Glass, EJ309, EJ301, Stilbene, EJ276, and their deuterated counterparts by default, with the ability for the user to add custom stopping power libraries. The user is also capable of importing the python package and utilizing its in-built functions as appropriate. Uses for this capability include plotting and computing a model with known parameters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Probability Density Function for the spatial and intensity distribution of neutron-induced defects in Silicon

The ability to model semiconductor device degradation under neutron irradiation depends upon having a robust modeling capability for the neutron-induced collision cascades as well as a means to analytically fit the resulting probability distributions of defect production and ionizing energy deposition for purposes of extrapolation to low-probability, high-consequence scenarios. In this paper, the widely-utilized binary collision approximation codes MARLOWE and SRIM are deployed in conjunction with a critical examination of their parameterizations as benchmarked against higher-fidelity molecular dynamics simulations. A simple 3-parameter form described by the Generalized Logistic Distribution is shown to be a good fit to Frenkel pair and ionization intensity distributions in bulk silicon. The BCA codes are then applied to simulate cascades in 5 nm layers of a representative gate-all-around nanosheet transistor, where joint probability distributions of threshold levels of damage to multiple layers are evaluated.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Efficiency Studies of Fast Neutron Tracking Using MCNP

Fast neutron identification and spectroscopy is of great interest to nuclear physics experiments. Using the neutron elastic scattering, the fast neutron momentum can be measured. Wang and Morris introduced the theoretical concept that the initial fast neutron momentum can be derived from up to three consecutive elastic collisions between the neutron and the target, including the information of two consecutive recoil ion tracks and the vertex position of the third collision or two consecutive elastic collisions with the timing information. Here, we also include the additional possibility of measuring the deposited energies from the recoil ions. In this paper, we simulate the neutron elastic scattering using the Monte Carlo N-Particle Transport Code (MCNP) and study the corresponding neutron detection and tracking efficiency. The corresponding efficiency and the scattering distances are simulated with different target materials, especially natural silicon (92.23%28Si, 4.67%29Si, and 3.1%30Si) and helium-4 (4He). The timing of collision and the recoil ion energy are also investigated, which are important characters for the detector design. We also calculate the ion traveling range for different energies using the software, “The Stopping and Range of Ions in Matter (SRIM)”, showing that the ion track can be most conveniently observed in 4He unless sub-micron spatial resolution can be obtained in silicon.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗