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Results for “STOPPING POWER”

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 OSTI2024

Quantum computation of stopping power for inertial fusion target design

Stopping power is the rate at which a material absorbs the kinetic energy of a charged particle passing through it—one of many properties needed over a wide range of thermodynamic conditions in modeling inertial fusion implosions. First-principles stopping calculations are classically challenging because they involve the dynamics of large electronic systems far from equilibrium, with accuracies that are particularly difficult to constrain and assess in the warm-dense conditions preceding ignition. Here, we describe a protocol for using a fault-tolerant quantum computer to calculate stopping power from a first-quantized representation of the electrons and projectile. Our approach builds upon the electronic structure block encodings of Su et al. [ PRX Quant. 2 , 040332 (2021)], adapting and optimizing those algorithms to estimate observables of interest from the non-Born–Oppenheimer dynamics of multiple particle species at finite temperature. We also work out the constant factors associated with an implementation of a high-order Trotter approach to simulating a grid representation of these systems. Ultimately, we report logical qubit requirements and leading-order Toffoli costs for computing the stopping power of various projectile/target combinations relevant to interpreting and designing inertial fusion experiments. We estimate that scientifically interesting and classically intractable stopping power calculations can be quantum simulated with roughly the same number of logical qubits and about one hundred times more Toffoli gates than is required for state-of-the-art quantum simulations of industrially relevant molecules such as FeMoco or P450.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Machine learning and TDDFT software for stopping power computation

(SF-24-012) Stopping power describes the rate that a material slows radiation particles passing through it and is useful in designing many technologies. Few organizations can perform new measurements, which require significant resources and rare equipment, and all others rely on coarse approximations rendered from pre-existing data. Methods for computing stopping power in new materials, such as time-dependent density functional theory (TD-DFT), have only recently (circa-2015) become available but are too computationally costly to use frequently enough to have a pronounced impact. We have created a method that opens a pathway to computing stopping power without any need for experimental data by combining electronic structure computations and machine learning.

Ward, Logan↗
DOE OSTI2023

Validation of the single-event method for low-energy electron transport via stopping power calculations with $\mathrm{MCNP}$

Monte Carlo simulations of low-energy ( <50 keV) electron transport in matter are essential for a broad range of application fields. Several Monte Carlo codes have developed specialized treatments for this case, but a comprehensive validation of low-energy electron transport for general-purpose simulations remains lacking in the literature. One approach to accomplish this validation is calculation of stopping power using low-energy electron transport physics, as stopping power is a fundamental radiation transport quantity which must be simulated accurately for nearly any application. Here in this work, we use the Monte Carlo N-Particle (MCNP) radiation transport code with the single-event method for electron transport to calculate stopping powers of low-energy electrons (50 eV to 30 keV) in 41 elemental solids, 14 compound solids, and five rare gas solids, comparing simulation results to published semi-empirical stopping power calculations from optical measurements. In general, the simulations give good agreement (typically within ±10%) with semi-empirical stopping power values at higher energies: 300 eV and above for most elemental solids, 1 keV and above for compound solids, and 400 eV and above for rare gas solids. Agreement between MCNP and semi-empirical values is worse below these energies. The most significant source of error is the EPRDATA14 cross section data, which does not account for changes in electronic structure due to solid-state bonding, particularly in compound materials. The simplistic model of atomic excitation used to generate the EPRDATA14 cross sections is another key source of error. Additionally, the breakdown of the continuous slowing-down approximation introduces significant uncertainty at low energies, although this is a limitation of the calculation method and not of the simulation procedure. Accounting for these and other uncertainty sources, the single event method in MCNP is robust and able to give good accuracy for a variety of low-energy electron transport problems through diverse kinds of materials.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter

Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the consistency of its predictions across different implementations. This problem is particularly acute in the warm dense regime, where computational costs are high and experimental validation is rare and resource intensive. We report a comprehensive cross-verification of stopping power calculations in conditions relevant to inertial confinement fusion conducted using four different TDDFT implementations. We find excellent agreement among both the post-processed stopping powers and relevant time-resolved quantities for alpha particles in warm dense hydrogen. We also analyze sensitivities to a wide range of methodological details, including the exchange-correlation model, pseudopotentials, initial conditions, observable from which the stopping power is extracted, averaging procedures, projectile trajectory, and finite-size effects. We show that among these details, pseudopotentials, trajectory-dependence, and finite-size effects have the strongest influence, and we discuss different strategies for controlling the latter two considerations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Measuring stopping power in warm dense matter plasmas at OMEGA

A platform has been developed for accurately measuring the stopping power of high energy protons through warm dense matter (WDM) plasmas characterized by x-ray Thomson scattering. Here, in this work, stopping power measurements were successfully made through both WDM Beryllium and Boron plasmas. In the Boron experiments, an increase in stopping was observed over their cold target counter-parts. This increase in stopping was shown to agree well with models that account for the partial ionization of the plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Trajectory sampling and finite-size effects in first-principles stopping power calculations

Abstract Real-time time-dependent density functional theory (TDDFT) is presently the most accurate available method for computing electronic stopping powers from first principles. However, obtaining application-relevant results often involves either costly averages over multiple calculations or ad hoc selection of a representative ion trajectory. We consider a broadly applicable, quantitative metric for evaluating and optimizing trajectories in this context. This methodology enables rigorous analysis of the failure modes of various common trajectory choices in crystalline materials. Although randomly selecting trajectories is common practice in stopping power calculations in solids, we show that nearly 30% of random trajectories in an FCC aluminum crystal will not representatively sample the material over the time and length scales feasibly simulated with TDDFT, and unrepresentative choices incur errors of up to 60%. We also show that finite-size effects depend on ion trajectory via “ouroboros” effects beyond the prevailing plasmon-based interpretation, and we propose a cost-reducing scheme to obtain converged results even when expensive core-electron contributions preclude large supercells. This work helps to mitigate poorly controlled approximations in first-principles stopping power calculations, allowing 1–2 order of magnitude cost reductions for obtaining representatively averaged and converged results.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stopping-power enhancement from discrete particle-wake correlations in high-energy-density plasmas

Three-dimensional (3D) simulations of electron beams propagating in high-energy-density plasmas using the quasistatic Particle-in-Cell (PIC) code QuickPIC demonstrate a significant increase in stopping power when beam electrons mutually interact via their wakes. Each beam electron excites a plasma wave wake of wavelength ~ 2 π c / ω p e , where c is the speed of light and ω p e is the background plasma frequency. Here we show that a discrete collection of electrons undergoes a beam-plasma-like instability caused by mutual particle-wake interactions that causes electrons to bunch in the beam, even for beam densities n b for which fluid theory breaks down. This bunching enhances the beam's stopping power, which we call “correlated stopping,” and the effect increases with the “correlation number” N b ≡ n b ( c / ω p e ) 3 . For example, a beam of monoenergetic 9.7 MeV electrons with N b = 1 / 8 , in a cold background plasma with n e = 10 26 cm – 3 (450 g cm – 3 DT), has a stopping power of 2.28 ± 0.04 times the single-electron value, which increases to 1220 ± 5 for N b = 64 . The beam also experiences transverse filamentation, which eventually limits the stopping enhancement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Plasma stopping-power measurements reveal transition from non-degenerate to degenerate plasmas

Physically realized electron gas systems usually reside in either the quantum non-degenerate or fully degenerate limit, where the average de Broglie wavelength of the thermal electrons becomes comparable with the interparticle distance between electrons. A few systems, such as young brown dwarfs and the cold dense fuels created in imploded cryogenic capsules at the National Ignition Facility, lie between these two limits and are partially degenerate. The National Ignition Facility has the unique capability of varying the electron quantum degeneracy by adjusting the laser drive used to implode the capsules. This allows experimental studies of the effects of the degeneracy level on plasma transport properties. By measuring rare nuclear reactions in these cold dense fuels, we show that the electron stopping power, which is the rate of energy loss per unit distance travelled by a charged particle, changes with increasing electron density. We observe a quantum-induced shift in the peak of the stopping power using diagnostics that measure above and below this peak. The observed changes in the stopping power are shown to be unique to the transition region between non-degenerate and degenerate plasmas. Furthermore, our results support the screening models applied to partially degenerate astrophysical systems such as young brown dwarfs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning

Knowing the rate at which particle radiation releases energy in a material, the “stopping power,” is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear contribution to stopping power, i.e., elastic scattering between atoms, is well understood in the literature, the route for gathering data on the electronic contribution has for decades remained costly and reliant on many simplifying assumptions, including that materials are isotropic. We establish a method that combines time-dependent density functional theory (TDDFT) and machine learning to reduce the time to assess new materials to hours on a supercomputer and provide valuable data on how atomic details influence electronic stopping. Our approach uses TDDFT to compute the electronic stopping from first principles in several directions and then machine learning to interpolate to other directions at a cost of 10 million times fewer core-hours. We demonstrate the combined approach in a study of proton irradiation in aluminum and employ it to predict how the depth of maximum energy deposition, the “Bragg Peak,” varies depending on the incident angle—a quantity otherwise inaccessible to modelers and far outside the scales of quantum mechanical simulations. The lack of any experimental information requirement makes our method applicable to most materials, and its speed makes it a prime candidate for enabling quantum-to-continuum models of radiation damage. The prospect of reusing valuable TDDFT data for training the model makes our approach appealing for applications in the age of materials data science.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mixed stochastic-deterministic time-dependent density functional theory: application to stopping power of warm dense carbon

Warm dense matter (WDM) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM is often created dynamically. It is typically laser or pulse-power generated and can be difficult to characterize experimentally. Measuring the energy loss of high energy ions, caused by a WDM target, is both a promising diagnostic and of fundamental importance to inertial confinement fusion research. However, electron coupling, degeneracy, and quantum effects limit the accuracy of easily calculable kinetic models for stopping power, while high temperatures make the traditional tools of condensed matter, e.g. time-dependent density functional theory (TD-DFT), often intractable. In this study, we have developed a mixed stochastic-deterministic approach to TD-DFT which provides more efficient computation while maintaining the required precision for model discrimination. Recently, this approach showed significant improvement compared to models when compared to experimental energy loss measurements in WDM carbon. Here, we describe this approach and demonstrate its application to warm dense carbon stopping across a range of projectile velocities. We compare direct stopping-power calculation to approaches based on combining homogeneous electron gas response with bound electrons, with parameters extracted from our TD-DFT calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Performance of High Stopping Power Bismuth-Loaded Plastic Scintillators for Radiation Portal Monitors

Plastic scintillators are widely used in radiation portal monitors because of their low cost and availability in large sizes. However, due to their low density and low effective atomic number (Z), they offer low intrinsic efficiency and little spectroscopic information. The addition of high-Z constituents to these plastics can greatly increase both their total stopping power and the amount of photoelectric absorption, leading to full-energy deposition and thus useful gamma spectra. Herein, we present the performance of the latest formulation of Bi-loaded plastic scintillators showing their useful spectroscopic information up to relatively high energy (~1 MeV) due to their high stopping power compared to the current commercially available plastics. These Bi-loaded plastics use 20 weight percent (wt%) Bi-pivalate (8 wt% elemental Bi) dissolved in polyvinyltoluene (PVT) matrix and conventional fast fluors (~10 ns decay time). These Bi-loaded plastics achieve up to approximately 6000 photons/MeV and have been produced in sizes up to 17 in 3 . The performance of these Bi-loaded plastics is also demonstrated in the existing portal monitor hardware (Rapiscan Model TSA Trainer 770) showing the possibility to provide improved sensitivity as a drop-in replacement with continued scale-up.

42 ENGINEERING↗
DOE OSTI2023

Improving dynamic collision frequencies: Impacts on dynamic structure factors and stopping powers in warm dense matter

Simulations and diagnostics of high-energy-density plasmas and warm dense matter rely on models of material response properties, both static and dynamic (frequency-dependent). Here, in this work, we systematically investigate variations in dynamic electron–ion collision frequencies ν(ω) in warm dense matter using data from a self-consistent-field average-atom model. We show that including the full quantum density of states, strong collisions, and inelastic collisions lead to significant changes in ν(ω). These changes result in red shifts and broadening of the plasmon peak in the dynamic structure factor, an effect observable in x-ray Thomson scattering spectra, and modify stopping powers around the Bragg peak. These changes improve the agreement of computationally efficient average-atom models with first-principles time-dependent density functional theory in warm dense aluminum, carbon, and deuterium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Collisional stopping power of ions in warm dense matter

Here, a model for the collisional stopping of ions on free electrons in warm dense matter is developed and explored. It is based on plasma kinetic theory, but with modifications to address the warm dense matter regime. Specifically, it uses the Boltzmann-Uehling-Uhlenbeck kinetic equation to incorporate effects of Fermi degeneracy of electrons. The cross section is computed from quantum scattering of electrons and ions occurring via the potential of mean force derived from an average atom model, which incorporates effects of strong Coulomb correlations. Predictions from this model show comparable accuracy to results from time-dependent density functional theory calculations for deuterium near solid density and a temperature of several electronvolts, at a fraction of the computational cost. Further, the model captures the transition of a plasma from the classical limit to the degenerate limit, including qualitative behaviors of solid state theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

WDM-SP-25A: Development of a stopping power platform using secondary nuclear reactions in Warm Dense Matter (Director’s Post-Doc Shot Request) [Slides]

Motivation: Recent theoretical modeling at LANL has demonstrated that the ignition criteria is a strong function of the temperature of the DT ice that surrounds the hot spot [Daughton et al. PoP 2023]. Alpha heating of the DT shell can raise the ignition threshold. Critical to modeling the alpha-particle deposition in the shell is understanding charged particle stopping in warm dense matter.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗