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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Development of a Laser Ultrasonics-based Approach for Rapid Screening of High Entropy Alloys

This project utilized a laser ultrasonic technique to systematically study temperature-induced evolution of material properties in a set of interrelated binary alloys and a high entropy alloy (HEA) fabricated using arc-melting and spark plasma sintering processes. This technique involved the use of a nanosecond duration, high-intensity pulsed laser to thermo-elastically generate ultrasonic waves that propagate in the bulk of the metal alloy. Sub-nanometer-scale displacements associated with the propagating bulk ultrasonic waves were detected along the epicenter on the opposite surface of the sample using a 1 GHz bandwidth photorefractive interferometer. Phase transformations and microstructural changes were inferred from the temperature-dependent trends in the bulk acoustic velocities and features in the ultrasonic epicentral waveforms measured in the binary alloys. These inferences were then correlated with electron/optical microscopy observations and predictions using calculations of phase diagrams (CALPHAD). The results showed that the laser-generated ultrasonic pulses were strongly influenced by changes in material microstructure and could accurately track thermally driven phase transformations and detect the presence of microscale heterogeneities (grain boundaries, dendritic structures, etc.) in the set of binary alloy samples. The measurement approach was then applied to a quinary HEA sample for estimating phase transition temperature and determining microstructural heterogeneity. The rapid, non-contact and non-destructive ultrasonic testing approach demonstrated here is amenable to high throughput combinatorial investigations that can be applied to graded composition HEAs produced using advanced manufacturing methods. When paired with atomistic simulations and CALPHAD modeling, this approach can overcome the bottlenecks faced by current material characterization methods in efficiently screening the vast discovery space of HEAs that spans over a hundred million unique quinary alloy compositions.

36 MATERIALS SCIENCE↗
NASA NTRS1999

High Energy Observations of X-Ray Binaries and Gamma-Ray Blazars

The report discusses the CGRO observation of X-ray binary systems and studies of gamma-ray blasars. Numerous authors have suggested mechanisms for particle acceleration within X-Ray Binary (XRB) systems. Among the acceleration mechanisms that have been applied are pulsar acceleration, shock acceleration at an accretion shock front, shock acceleration at a pulsar wind termination shock, plasma turbulence excited by the accretion flow, and a number of electrodynamic mechanisms. There are therefore many mechanisms which are capable of generating very energetic particles in the XRB environment. If the reports of TeV/PeV gamma-ray generation in XRBs are correct, then one can show that the accelerated particles must be hadrons and that the most likely gamma-ray production mechanism is the decay of collisionally-produced (or photoproduced) neutral pions. At these ultra-high energies, the emission is so strongly beamed that the target conditions are constrained by the requirement that the column depth be large enough to efficiently generate gamma-rays, but not so large that the gamma-rays are absorbed. These constraints naturally lead to models that explain the periodic, narrow duty-cycle pulses observed at TeV/PeV energies as arising from interactions with, either, the atmosphere of the binary companion, an accretion column, or an accretion disk. The production of these TeV/PeV gamma-rays by the decay of pions from "leading isobars" must also be accompanied by a more isotropic emission component in the EGRET energy band from the decay of slower pions (i.e. the "pionization" component). Since the attenuation of 35 MeV-1 GeV photons by photon-photon pair production is not likely to be significant in most XRBs, the TeV/PeV reports therefore strongly suggest sporadic emission in the EGRET energy band. One of the key unresolved issues for understanding AGN is the relationship between XBLs and RBLs.To test the "reunification" hypothesis, authors conducted a multiwavelength campaign during Cycle 7 of the CGRO observing program. The analysis of the cycle 4 through cycle 6 CGRO measurements was completed. Two previously unknown EGRET sources was discovered.

Vestrand, W. Thomas↗
DOE OSTI2026

Mixed stochastic-deterministic density functional theoretic decomposition of Kubo–Greenwood conductivities in the projector augmented wave formalism

Pairing the accuracy of the Kohn–Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic density functional theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo–Greenwood in the mDFT picture and real-time time-dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo–Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Microphysics of Relativistic Collisionless Electron-ion-positron Shocks

Abstract We perform particle-in-cell simulations to elucidate the microphysics of relativistic weakly magnetized shocks loaded with electron-positron pairs. Various external magnetizations σ ≲ 10 −4 and pair-loading factors Z ± ≲ 10 are studied, where Z ± is the number of loaded electrons and positrons per ion. We find the following: (1) The shock becomes mediated by the ion Larmor gyration in the mean field when σ exceeds a critical value σ L that decreases with Z ± . At σ ≲ σ L the shock is mediated by particle scattering in the self-generated microturbulent fields, the strength and scale of which decrease with Z ± , leading to lower σ L . (2) The energy fraction carried by the post-shock pairs is robustly in the range between 20% and 50% of the upstream ion energy. The mean energy per post-shock electron scales as E ¯ e ∝ Z ± + 1 − 1 . (3) Pair loading suppresses nonthermal ion acceleration at magnetizations as low as σ ≈ 5 × 10 −6 . The ions then become essentially thermal with mean energy E ¯ i , while electrons form a nonthermal tail, extending from E ∼ Z ± + 1 − 1 E ¯ i to E ¯ i . When σ = 0, particle acceleration is enhanced by the formation of intense magnetic cavities that populate the precursor during the late stages of shock evolution. Here, the maximum energy of the nonthermal ions and electrons keeps growing over the duration of the simulation. Alongside the simulations, we develop theoretical estimates consistent with the numerical results. Our findings have important implications for models of early gamma-ray burst afterglows.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Tribological behavior of spark plasma sintered Ti 3 SiC 2 MAX phase composites

Ti₃SiC₂ MAX phases are considered promising candidates for tribological applications; but, their low hardness (5-6 GPa) can lead to increased abrasive wear and higher wear rates. This study investigates the effect of incorporating hard SiC particles on microstructure, mechanical, and tribological behavior of Ti₃SiC₂-SiC-based MAX phase composites prepared using spark plasma sintering at 1400 °C, 40 MPa, 15-minute holding time. Phase and microstructural characterization of composites confirmed the formation of Ti₃SiC₂ MAX phase (90%) along with TiC as a minor phase (10%). For Ti₃SiC₂-SiC, homogeneous distribution of SiC grains within Ti₃SiC₂ matrix resulted in increased hardness from ~11.6 GPa to ~14.8 GPa; however, the flexural strength decreased from ~615 MPa to ~597 MPa due to coefficient of thermal expansion mismatch. Tribological behavior of Ti₃SiC₂-SiC MAX phase composites was assessed using unidirectional sliding ball-on-flat tests with a 52100 steel ball at different loads and a constant speed of 0.05 m/s. SiC reinforced composites exhibited a decreased friction coefficient from 0.39 to 0.29 and wear rates comparable to Ti₃SiC₂ (7-10×10⁻³ mm³/N·m). SEM and EDS analysis of the worn surfaces indicated material transfer from the steel ball counter body and its oxidation due to frictional heating, at lower loads (2N and 5N), whereas at higher load (10N), fracture of the transfer layer dominated, with the presence of microcracks, delamination, grain pull-outs, and wear debris. Improved mechanical properties and good adhesion of SiC with Ti₃SiC₂ matrix resulted in reduced microcracks and grain pull-outs, making Ti₃SiC₂-SiC/Steel tribo-pair more suitable for tribological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The Problem of overlapping formation times: In-medium virtual corrections for QCD

High energy particles traversing through medium primarily lose energy by showering through hard bremsstrahlung and pair production. These splitting processes are coherent over large distances in the very high energy limit, leading to suppression from the Landau-Pomeranchuk-Migdal (LPM) effect. Avoiding soft-emission approximations, we study the cases where the coherence lengths of two consecutive splittings overlap (which is important for calculating corrections to LPM effect in QCD). Here, we will show how to compute in-medium virtual corrections to the leading order LPM emission rates for QCD. These loop corrections will be necessary for calculating properties of in-medium high energy parton showers. To simplify the calculations, we will focus on the all-gluon case and work in the large-Nc limit of QCD, where Nc is the number of colors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Tomographic Reconstruction of the Neutron Time-Energy Spectrum from a Dense Plasma Focus

A dense plasma focus (DPF) nuclear fusion device is an attractive pulsed neutron source in many applications, due to its relatively large neutron yield, produced in a short time duration. In order to design a DPF that generates neutrons within a specified time profile, or generates a neutron energy spectrum with specific properties, it is necessary to be able to characterize and model the results of the fusion process releasing the neutrons. The time-energy spectrum of fusion neutrons is an ideal quantity to use to validate multiphysics codes that simulate the pinch and fusion processes, because it is a quantity that requires the physics of each of the stages leading up to and ending in the fusion reaction to be simulated correctly. In particular, since DPF fusion neutrons are not monoenergetic -- and there can often be several fusion pinches creating neutrons -- a computer simulation matching high quality neutron spectrum measurements provides great confidence in the fidelity of the simulation. In order to make such a comparison, it is first necessary to have quality measurements from which to infer the spectrum. In this work we pose neutron spectroscopy as the classical tomographic inverse problem from neutron time of flight data at multiple distances, but enhanced by using an additional measurement of the time profile of the fusion pinch near its source and by using detector pairs set up in a geometry that allows for scatter background subtraction. The detector pairs enhance the quality of the time of flight measurements, and the additional constraint posed by the measured time profile allows for reconstructions discretized as finely as the time measurements and in energy as finely as 100 keV, without the problem being underdetermined. We present results from a Deuterium-fueled DPF at the U.S. Department of Energy's Nevada National Security Site and show that we can infer the time-energy spectrum from our measurements for both single and multi-pinch fusion reactions with equal fidelity.

Catenacci, Jared↗
DOE OSTI2024

Phase control of nonlinear Breit-Wheeler pair creation

Electron-positron pair creation occurs throughout the universe in the environments of extreme astrophysical objects, such as pulsar magnetospheres and black hole accretion disks. The difficulty of emulating these environments in the laboratory has motivated the use of ultrahigh-intensity laser pulses for pair creation. Here we show that the phase offset between a laser pulse and its second harmonic can be used to control the relative transverse motion of electrons and positrons created in the nonlinear Breit-Wheeler process. Analytic theory and particle-in-cell simulations of a head-on collision between a two-color laser pulse and electron beam predict that with an appropriate phase offset, the electrons will drift in one direction and the positrons in the other. The resulting current may provide a collective signature of nonlinear Breit-Wheeler, while the spatial separation resulting from the relative motion may facilitate isolation of positrons for subsequent applications or detection. Published by the American Physical Society 2024

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy

Ambient pressure X-ray photoelectron spectroscopy (AP-XPS) was used to investigate methanol (CH 3 OH) adsorption and reaction on the GaP(110) surface. Exposure of CH 3 OH to GaP(110) at room temperature led to the formation of at least four different surface species as indicated by analysis of C 1s and O 1s XPS features. By combining AP-XPS data with density functional theory calculations, the surface species were identified as methoxy (CH 3 O*), formaldehyde (CH 2 O*), and paired methanol (p-CH 3 O*H) and methoxy (p-CH 3 O*) species, where “paired” means that they belong to a hydrogen-bonded methoxy-methanol complex. Asterisk * here indicates an adsite. The formation of CH 2 O* via the dehydrogenation of CH 3 O* was shown to be limited by the availability of vacant phosphorus (P) sites on GaP(110). With an increase in CH 3 OH pressure, the fractional coverage of CH 3 O* species reached 0.55, and the surface P sites were completely saturated with hydrogen. Under a constant CH 3 OH pressure of 0.5 Torr, the surface concentration of the paired species and of CH 2 O* remained constant until 400 K. At higher temperatures, thermally driven reactions led to a significant increase in the concentration of surface CH x * species, which suggests that C-O bond cleavage of the CH 3 O group is the dominant decomposition mechanism on GaP(110). In conclusion, based on the reactivity of GaP(110) toward CH 3 OH dehydrogenation, elevated temperatures and CH 3 OH pressures may be used to functionalize this surface.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An analysis of controlled detachment by seeding various impurity species in high performance scenarios on DIII-D and EAST

Experiments at DIII-D and EAST have demonstrated simultaneous high confinement, divertor detachment, and active control of detachment level, all of which are required for ITER. Comparing detachment control via T e and J sat , it appears that is the most straightforward sensor to use for accessing detachment onset, while J sat offers more precise control of degree of detachment. Based on these results, control using nitrogen seeding has so far shown the best ability to follow a target value with the low disruptivity and little to no degradation of performance when an Internal Transport Barrier (ITB) is present, but not all facilities allow its use. Neon seeding also can be paired with feedback control with low impact on core performance as long as there is no disruption, however shots with neon seeding commonly disrupted during these experiments. Argon is effective in EAST, but tends to degrade performance (by ≈ 10%β p ) when detachment is achieved. With ideal conditions and strike point position control, data from a single Langmuir probe are an acceptable input to the control algorithm, but this simple system is easily defeated by strike point displacement comparable to the T e or J sat scale lengths. The presence of an ITB seems to be critical to retaining core performance in detachment in these parameter ranges, as the pedestal pressure tends to decrease as a result of impurity seeding.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

The LPM effect in sequential bremsstrahlung: incorporation of “instantaneous” interactions for QCD

The splitting processes of bremsstrahlung and pair production in a medium are coherent over large distances in the very high energy limit, which leads to a suppression known as the Landau-Pomeranchuk-Migdal (LPM) effect. We continue study of the case when the coherence lengths (formation lengths) of two consecutive splitting processes overlap, avoiding soft-emission approximations. Previous work made a “nearly-complete” calculation of the effect of overlapping formation times on gluonic splittings such as g → gg → ggg (with simplifying assumptions such as an infinite QCD medium and the large-N c limit). In this paper, we extend those previous rate calculations from nearly-complete to complete by including processes involving the exchange of longitudinally-polarized gluons. In the context of Lightcone Pertubation Theory, used earlier for the “nearly-complete” calculation, such exchanges are instantaneous in lightcone time and have their own diagrammatic representation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Rotation of electrothermal-instability-driven overheating structure due to helically oriented surface magnetic field on a high-current-density aluminum rod

Experiments on the 1-MA, 100-ns-rise-time Mykonos Facility demonstrate rotation of electrothermal instability (ETI)-driven overheating structure on 1.00-mm-diameter, 10-nm-surface roughness, 99.999%-pure aluminum rods, which are pulsed with helically polarized surface magnetic field. Rods are machined to include pairs of 10-micron-scale quasi-hemispherical voids or “engineered defects (ED)” which provide the dominant current density perturbation from which ETI grows most rapidly. Experiments include an axial magnetic field component through the addition of a helically wound return-current electrode or “helical return can (HRC).” For a given HRC design, azimuthal field (B ɵ ) and axial field (B z ) components rise at a prescribed and fixed ratio, driving an increasing magnetic field of constant polarization at the rod's surface; most experiments generated surface magnetic field at a 15-degree field polarization angle (from horizontal) defined as ɸ B = arctan(B z /B ɵ ). ETI-driven emission patterns from individual ED are observed to rotate along ɸ B , while emission patterns from dielectric-coated ED pairs are shown to elongate and preferentially merge along ɸ B , in qualitative agreement with 3D-magnetohydrodynamic simulations. These data strongly support that for a randomized distribution of current density perturbations on a high-current density conductor, nearby perturbations will favorably merge about ɸ B , with the degree of merging increasing with current. Such observations offer fundamental new understanding of the seeding mechanisms of the helical magneto-Rayleigh Taylor (MRT) instabilities observed from axially magnetized magnetically driven imploding liners.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2012

A Sounding Rocket Mission Concept to Acquire High-Resolution Radiometric Spectra Spanning the 9 nm - 31 nm Wavelength Range

When studying Solar Extreme Ultraviolet (EUV) emissions, both single-wavelength, two- dimensional (2D) spectroheliograms and multi-wavelength, one-dimensional (1D) line spectra are important, especially for a thorough understanding of the complex processes in the solar magnetized plasma from the base of the chromosphere through the corona. 2D image data are required for a detailed study of spatial structures, whereas radiometric (i.e., spectral) data provide information on relevant atomic excitation/ionization state densities (and thus temperature). Using both imaging and radiometric techniques, several satellite missions presently study solar dynamics in the EUV, including the Solar Dynamics Observatory (SDO), Hinode, and the Solar-Terrestrial Relations Observatory (STEREO). The EUV wavelengths of interest typically span 9 nm to 31 nm, with the shorter wavelengths being associated with the hottest features (e.g., intense flares and bright points) and the longer wavelengths associated with cooler features (e.g., coronal holes and filaments). Because the optical components of satellite instruments degrade over time, it is not uncommon to conduct sounding rocket underflights for calibration purposes. The authors have designed a radiometric sounding rocket payload that could serve as both a calibration underflight for and a complementary scientific mission to the upcoming Solar Ultraviolet Imager (SUVI) mission aboard the GOES-R satellite (scheduled for a 2015 launch). The challenge to provide quality radiometric line spectra over the 9-31 nm range covered by SUVI was driven by the multilayer coatings required to make the optical components, including mirrors and gratings, reflective over the entire range. Typically, these multilayers provide useful EUV reflectances over bandwidths of a few nm. Our solution to this problem was to employ a three-telescope system in which the optical components were coated with multilayers that spanned three wavelength ranges to cover the three pairs of SUVI bands. The complete system was designed to fit within the Black Brandt-IX 22.-diameter payload skin envelope. The basic optical path is that of a simple parabolic telescope in which EUV light is focused onto a slit and shutter assembly and imaged onto a normal-incidence diffraction grating, which then disperses the light onto a 2048 2048 CCD sensor. The CCD thus records 1D spatial information along one axis and spectral information along the other. The slit spans 40 arc-minutes in length, thus covering a solar diameter out to +/- 1.3 solar radii. Our operations concept includes imaging at three distinct positions: the north-south meridian, the northeast-southwest diagonal, and real-time pointing at an active region. Six 10-second images will be obtained at each position. Fine pointing is provided by the SPARCS-VII attitude control system typically employed on Black Brandt solar missions. Both before and after launch, all three telescopes will be calibrated with the EUV line emission source and monochromater system at NASA's Stray Light Facility at Marshall Spaceflight Center. Details of the payload design, operations concept, and data application will be presented.

Krause, L. Habash↗
DOE OSTI2025

Moment-preserving Monte-Carlo Coulomb collision method for particle codes

Binary-pairing Monte-Carlo methods are widely used in particle-in-cell codes to capture effects of small angle Coulomb collisions. These methods preserve momentum and energy exactly when the simulation particles have equal weights. However, when the interacting particles are of varying weight, these physical conservation laws are only preserved on average. Here, we 1) extend these methods to weighted particles such that the scattering physics is correct on average, and 2) describe a new method for adjusting the particle velocities post scatter to restore exact conservation of momentum and energy. In conclusion, the efficacy of the model is illustrated with various test problems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Measurement of prompt D s + -meson production and azimuthal anisotropy in Pb–Pb collisions at s NN = 5.02 TeV

The production yield and angular anisotropy of prompt $D^{+}_{s}$ mesons were measured as a function of transverse momentum (p T ) in Pb–Pb collisions at a centre-of-mass energy per nucleon pair $\sqrt{s_{NN}}$ = 5.02 TeV collected with the ALICE detector at the LHC. $D^{+}_{s}$ mesons and their charge conjugates were reconstructed at midrapidity (|y| < 0.5) from their hadronic decay channel $D^{+}_{s}$ → φπ + , with φ → K - K + , in the p T intervals 2 < p T < 50 GeV/c and 2 < p T < 36 GeV/c for the 0–10% and 30–50% centrality intervals. For p T > 10 GeV/c, the measured $D^{+}_{s}$ -meson nuclear modification factor R AA is consistent with the one of non-strange D mesons within uncertainties, while at lower pT a hint for a $D^{+}_{s}$ -meson R AA larger than that of non-strange D mesons is seen. The enhanced production of $D^{+}_{s}$ relative to non- strange D mesons is also studied by comparing the pT-dependent $D^{+}_{s}$ /D 0 production yield ratios in Pb–Pb and in pp collisions. The ratio measured in Pb–Pb collisions is found to be on average higher than that in pp collisions in the interval 2 < p T < 8 GeV/c with a significance of 2.3σ and 2.4σ for the 0–10% and 30–50% centrality intervals. The azimuthal anisotropy coefficient v2 of prompt $D^{+}_{s}$ mesons was measured in Pb–Pb collisions in the 30–50% centrality interval and is found to be compatible with that of non-strange D mesons. The main features of the measured RAA, $D^{+}_{s}$ /D 0 ratio, and v 2 as a function of p T are described by theoretical calculations of charm-quark transport in a hydrodynamically expanding quark–gluon plasma including hadronisation via charm-quark recombination with light quarks from the medium. The p T -integrated production yield of $D^{+}_{s}$ mesons is compatible with the prediction of the statistical hadronisation model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Elliptic flow of charged particles at midrapidity relative to the spectator plane in Pb–Pb and Xe–Xe collisions

Measurements of the elliptic flow coefficient relative to the collision plane defined by the spectator neutrons v 2 {$Ψ_{SP}$} in collisions of Pb ions at center-of-mass energy per nucleon–nucleon pair $\sqrt{s_{NN}}=$ 2.76 TeV and Xe ions at $\sqrt{s_{NN}}=$ 5.44 TeV are reported. The results are presented for charged particles produced at midrapidity as a function of centrality and transverse momentum for the 5–70% and 0.2–6 GeV/c ranges, respectively. The ratio between v 2 {$Ψ_{SP}$} and the elliptic flow coefficient relative to the participant plane v 2 {4}, estimated using four-particle correlations, deviates by up to 20% from unity depending on centrality. This observation differs strongly from the magnitude of the corresponding eccentricity ratios predicted by the T R ENTo and the elliptic power models of initial state fluctuations that are tuned to describe the participant plane anisotropies. The differences can be interpreted as a decorrelation of the neutron spectator plane and the reaction plane because of fragmentation of the remnants from the colliding nuclei, which points to an incompleteness of current models describing the initial state fluctuations. A significant transverse momentum dependence of the ratio v 2 {$Ψ_{SP}$} /v 2 {4} is observed in all but the most central collisions, which may help to understand whether momentum anisotropies at low and intermediate transverse momentum have a common origin in initial state fluctuations. The ratios of v 2 {$Ψ_{SP}$} and v 2 {4} to the corresponding initial state eccentricities for Xe–Xe and Pb–Pb collisions at similar initial entropy density show a difference of (7.0 ± 0.9)% with an additional variation of +1.8% when including RHIC data in the T R ENTo parameter extraction. These observations provide new experimental constraints for viscous effects in the hydrodynamic modeling of the expanding quark–gluon plasma produced in heavy-ion collisions at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Designing a quantum-accurate machine-learning potential to enable large-scale simulations of deuterium under shock

Large-scale molecular dynamics of deuterium under shock can elucidate kinetic processes vital to the target design in inertial confinement fusion and high-energy-density experiments. However, modeling the complex evolution of this material from an insulating molecular state at ambient pressure to an ionized, atomic fluid under strong shock is beyond the capability of simple pair and even bond order potentials. We thus train a quantum-accurate and broadly transferable machine-learning interatomic potential for deuterium using the Chebyshev Interaction Model for Efficient Simulations framework. We show that due to an improved description of the molecular-to-atomic transition, our model is able to better reproduce the ab initio equation of state, radial distribution functions, and principal Hugoniot than bond order potentials. This represents an important step toward large-scale quantum-accurate and nonequilibrium simulations of complicated systems under dynamic changes including phase transitions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

PICSAR-QED: a Monte Carlo module to simulate strong-field quantum electrodynamics in particle-in-cell codes for exascale architectures

Abstract Physical scenarios where the electromagnetic fields are so strong that quantum electrodynamics (QED) plays a substantial role are one of the frontiers of contemporary plasma physics research. Investigating those scenarios requires state-of-the-art particle-in-cell (PIC) codes able to run on top high-performance computing (HPC) machines and, at the same time, able to simulate strong-field QED processes. This work presents the PICSAR-QED library, an open-source, portable implementation of a Monte Carlo module designed to provide modern PIC codes with the capability to simulate such processes, and optimized for HPC. Detailed tests and benchmarks are carried out to validate the physical models in PICSAR-QED, to study how numerical parameters affect such models, and to demonstrate its capability to run on different architectures (CPUs and GPUs). Its integration with WarpX, a state-of-the-art PIC code designed to deliver scalable performance on upcoming exascale supercomputers, is also discussed and validated against results from the existing literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗