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Results for “first-principles calculations in plasma physics”

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 OSTI2025

Nonperturbative Guiding Center Model for Magnetized Plasmas

Perturbative guiding center theory adequately describes the slow drift motion of charged particles in the strongly magnetized regime characteristic of thermal particle populations in various magnetic fusion devices. However, it breaks down for particles with large-enough energy. Here, we report on a data-driven method for learning a nonperturbative guiding center model from full-orbit particle simulation data. We show the data-driven model significantly outperforms traditional asymptotic theory in magnetization regimes appropriate for fusion-born α particles in stellarators, thus opening the door to nonperturbative guiding center calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Comprehensive analytical model of the dynamic 𝑍 pinch

In this work we present an analytical 1D axisymmetric model describing the evolution of the dynamic 𝑍 pinch. This model is capable of predicting the trajectories of the imploding sheath's magnetic piston and preceding shock front, along with the velocity, pressure, density, and magnetic field profiles, for any time-dependent current, spatially varying initial density profile, and weak initial axial field. The implosion is divided into stages, with each stage described by a set of coupled ordinary differential equations derived from the ideal MHD equations. Comparisons with experimental data from the COBRA pulsed-power facility are quite promising and imply this model could prove useful in designing and analyzing future pulsed-power experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Weak collisionless shocks mediated by ion gyroviscosity

Collisionless shocks are ubiquitous in space and astrophysical plasmas, and they are essential dynamical features of these systems. Lacking Coulomb collisions, these shocks are mediated by the anomalous dissipation provided by nonlinear plasma instabilities. By numerically resolving the structure of a steady-state, ion gyroviscous shock, we show that ion gyroviscosity, alone, can produce weak (M≲1.1, where M is the sonic Mach number) shocks in a collisionless, magnetized plasma. We emphasize that this effect does not require an appeal to plasma microturbulence. Moreover, while most collisionless systems may be unsuitable to support purely gyroviscous shocks, we argue that gyro-viscous heating may be an overlooked mechanism, generally; and it may be a key driver within magnetohydrodynamic shocks at large. In conclusion, representative examples include the plasma environments produced on the plasma liner experiment and the magnetized liner inertial fusion platforms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Development of an ab initio learned model of electron deposition range in deuterium-tritium plasmas through time-dependent density functional theory calculations and machine learning

Accurate hydrodynamic modeling for laser-direct-drive (LDD) inertial-confinement-fusion (ICF) relies on precise calculations of the electron thermal conduction in all target materials. The nonlocal stopping range of electrons in ICF plasmas directly influences thermal conduction; yet, no first principles model exists for the electron mean free path in the conduction-zone regime. This work utilized time-dependent stochastic density-functional theory (TD-sDFT) to calculate the electron stopping power in deuterium-tritium (DT) plasmas at (ρ, T) conditions relevant to the conduction zone and the compressed shell in ICF. Using a combination of our TD-sDFT data and already established analytical models, we developed and trained an artificial neural network to create a global model for the nonlocal electron deposition range, λ E . We compared our machine-learning (ML) based model for λ E to the currently-used modified-Lee-More model in LDD radiation-hydrodynamic codes, such as lilac, and saw an overall decrease in the deposition range. To understand the effects of λ E on LDD ICF implosion dynamics, we implemented the ML-based model into lilac; specifically, we looked at designs consistent with a current experiment on the OMEGA laser and for a newly designed LDD-ICF target for the future OMEGA-Next facility. In both cases, we saw an overall drop in predicted ablation pressure, peak areal density, and neutron yield due to the reduced thermal conduction (smaller λ E ) in DT plasmas. Comparisons with the experiment on OMEGA are also made.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Group Conductivity and Nonadiabatic Born Effective Charges of Disordered Metals, Warm Dense Matter, and Hot Dense Plasma

The average ionization state is a critical parameter in plasma models for charged particle transport, equations of state, and optical response. The dynamical or nonadiabatic Born effective charge (NBEC), calculated via first principles time-dependent density-functional theory, provides exact ionic partitioning of bulk electron response for both metallic and insulating materials. The NBEC can be transformed into a “group conductivity,” i.e., the electron conductivity ascribed to a subset of ions. We show that for disordered metallic systems, such as warm dense matter (WDM) and hot dense plasma, the static limit of the NBEC is different from the average ionization states, but that the ionization state can be extracted from the group conductivity even in mixed systems. Here we demonstrate this approach using a set of archetypical examples, including cold and warm aluminium, low- and high-density WDM carbon, and a WDM carbon-beryllium-hydrogen mixture.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Minimizing phase-space energies

A primary technical challenge for harnessing fusion energy is to control and extract energy from a nonthermal distribution of charged particles. The fact that phase space evolves by symplectomorphisms fundamentally limits how a distribution may be manipulated. While the constraint of phase-space volume preservation is well understood, other constraints remain to be fully appreciated. To better understand these constraints, we study the problem of extracting energy from a distribution of particles using area-preserving and symplectic linear maps. When a quadratic potential is imposed, we find that the maximal extractable energy can be computed as trace minimization problems. We solve these problems and show that the extractable energy under linear symplectomorphisms may be much smaller than the extractable energy under special linear maps. As a result, the method introduced in the present study enables an energy-based proof of the linear Gromov nonsqueezing theorem.

First-principles calculations in plasma physics↗
DOE OSTI2025

Effect of interparticle fields and radiation reaction on beam dynamics

The dynamics of relativistic particles in an intense electromagnetic field can be described by the Landau-Lifshitz (LL) equation, where the radiation reaction (RR) is accounted for via a self-force, and interparticle fields are often neglected as an approximation. However, the inclusion of interparticle fields is necessary to ensure energy-momentum conservation, particularly during coherent emission. Here we present (i) an analytical proof showing that the energy-momentum conservation law of the Hamilton-Rohrlich-Dirac action, which is divergence free and describes a generic system of interacting charges, respects causality and provides physically sensible results; (ii) a simple generalization of the LL equation for many particles evaluated as a function of the total field, i.e., the sum of the external and interparticle fields. By performing first-principles numerical simulations of a neutral, relativistic bunch of electrons and positrons (e − /e + ) colliding with a laser pulse, this theory is shown to satisfy energy-momentum conservation when interparticle fields and RR are simultaneously taken into account; and (iii) the combined effect of interparticle fields and RR primarily affects the tail of the particle energy distribution. Additionally, our first-principles simulations show that the effect of interparticle fields on beam energy loss becomes smaller when most of the radiated energy is incoherent.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Laser-plasma ion beam booster based on hollow-channel magnetic vortex acceleration

Laser-driven ion acceleration provides ultrashort, high-charge, low-emittance beams, which are desirable for a wide range of high-impact applications. Yet after decades of research, a significant increase in maximum ion energy is still needed. This paper introduces a quality-preserving staging concept for ultraintense ion bunches that is seamlessly applicable from the nonrelativistic plasma source to the relativistic regime. Full three-dimensional particle-in-cell simulations prove robustness and capture of a high-charge proton bunch, suitable for readily available and near-term laser facilities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

A review on charged-particle transport modeling for laser direct-drive fusion

Inertial confinement fusion (ICF) with the laser-indirect-drive scheme has recently made a tremendous breakthrough recently after decades of intensive research effort. Taking this success to the next step, the ICF community is coming to a general consensus that laser direct-drive (LDD) fusion might be the viable way for enabling inertial fusion energy (IFE) and high-gain targets for other applications. Designing and understanding LDD fusion targets heavily rely on radiation-hydrodynamic code simulations, in which charged-particle transport plays an essential role in modeling laser-target energy coupling and bootstrap heating of fusion-produced α-particles. To better simulate charged-particle transport in LDD targets, over the past four decades the plasma physics community has advanced transport calculations from simple plasma physics models to sophisticated computations based on first-principles methods. In this review, we give an overview of the current status of charged-particle transport modeling for LDD fusion, including what challenges we still face and the possible paths moving forward to advance transport modeling for ICF simulations. We hope this review will provide a summary of exciting challenges to stimulate young minds to enter the field, facilitate further progress in understanding warm-dense matter physics, and ultimately bridge toward the success of reliable LDD fusion designs for IFE and other high-gain ICF applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Reconstruction and interpretation of ionization asymmetry in magnetic confinement via synthetic diagnostics

Abstract Strong poloidal refueling asymmetry in the DIII-D tokamak is inferred from line radiation measurements. Synthetic diagnostics in neutral transport modeling coupled to gyrokinetic simulations illuminate implications for the plasma flow profile in the scrape-off layer of single-null beam-driven discharges. Recycling occurs primarily either on the inner or outer divertor legs, depending on the toroidal magnetic field direction. By reversing the toroidal magnetic field, the observed line radiation asymmetry is nearly eliminated or reversed. It is determined that, while relatively simple physics can describe the observed ionization asymmetry, predicting the overall brightness of the hydrogenic Lyman- α signal requires detailed simulation of the plasma and resulting turbulence. To this end, kinetic plasma simulations fully coupled to comprehensive neutral transport calculations—a novel capability—provide first-principles reproduction of Lyman- α observations on DIII-D.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Thermally induced structural competitiveness and metastability of body-centered-cubic iron under nonequilibrium conditions

The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable at lower temperatures, its stability relative to the hexagonal close-packed (HCP) phase at high temperatures (approximately 0.5 eV) in the Earth’s inner core (IC) remains a topic of ongoing theoretical and experimental debate. Motivated by a series of studies attempting to understand the state of the IC and resulting in contradictory findings, we aim to explore the physical factors that may contribute to this confusion in a broader context. Our ab initio calculations show a significant drop in energy, the emergence of a plateau and a local minimum in the potential energy surface, and stabilization of all phonon modes of BCC iron at elevated electron temperatures (>1–1.5 eV). These effects increase the competition among the BCC, HCP, and the face-centered cubic (FCC) phases and lead to the metastability of the BCC structure. Furthermore, at pressure-temperature conditions relevant to the IC, we can expect substantial coexistence of FCC and HCP iron due to their similar free energies and low transition barrier (∼0.2 eV/atom), and the thermodynamic stability of BCC iron is enhanced by its substantial lattice vibration entropy. In conclusion, these findings provide a clear theoretical framework for understanding iron phase relations and solidification processes, both experimentally and in the IC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Metrics and extrapolation of resonant magnetic perturbation thresholds for ELM suppression

This large database study of resonant magnetic perturbation (RMP) edge localized mode (ELM) suppression thresholds in the AUG, DIII-D, EAST, and KSTAR tokamaks details the key strengths and weaknesses of RMP metrics. The RMP ELM suppression database used for this work contains plasma information at the time of transition from ELMing to ELM suppressed states where a clear experimental threshold is identified. The experimental threshold distributions are compared for five metrics: (1) the island overlap width, (2) pedestal top Chirikov overlap, (3) peeling edge displacement, (4) pedestal top resonant drive, and (5) edge dominant mode overlap. The distributions, the regularity of the dependence on RMP coil currents, and the sensitivities of a given metric to equilibrium reconstruction details are compared. The overlap metric proves to be a good compromise between including the appropriate plasma response physics and maintaining a numerical robustness. This quantity does not exhibit clear power-law scalings for projection, but machine learning can assist in predicting thresholds within the existing parameter ranges and providing uncertainty quantification of those predictions. Two new first-principles models, one utilizing a threshold from the non-linear Modified Rutherford equation evaluated at the pedestal top and one utilizing the SLAYER code to calculate the linear tearing threshold from torque balance, offer possible paths to extrapolation beyond the existing database parameter space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Weyl semimetal phases and intrinsic spin-Hall conductivity in SbAs ordered alloys

Here, using density functional theory calculations, we investigated possible Weyl semimetal (WSM) phases in antimony arsenide ordered alloys Sb 1-x ⁢As x (x=0, 1/6, 1/3, 1/2, 2/3, 5/6, 1). We find WSM phases for all As compositions of Sb 1-x ⁢As x with broken inversion symmetry, in contrast to Bi 1-x⁢ Sb x where only compositions x=1/2 and 5/6 were predicted to exhibit WSM phases. The WSM phases in Sb 1-x ⁢As x are characterized by the presence of 12 Weyl points, located within 55 meV from the Fermi level in the case of x = 1/2. The robust spin-orbit coupling strength and Berry curvature in these alloys produce large spin-Hall conductivity in the range of 176–602 ($\hslash$/e)(S/cm), comparable to that in the BiSb alloys. Finally, Sb 0.5 ⁢As 0.5 is predicted to be almost lattice matched to GaAs(111), with the Fermi level within the gap of the semiconductor, facilitating growth and characterization, and thus, offering promising integration with conventional semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Understanding and Predicting Pedestal Scenarios on NSTX-U (Final Technical Report)

This project investigated gyrokinetic instabilities in the NSTX pedestal, identified the major transport mechanisms (some of them novel) in the NSTX pedestal, and developed and validated a predictive modeling capability for pedestal transport in spherical tokamaks, with particular emphasis on NSTX discharges. The work combined first-principles gyrokinetic simulations, reduced transport models, integrated transport calculations with ASTRA, and exploratory machine learning tools. The central outcome is a practical modeling capability for pedestal temperature profiles based on reduced models informed and constrained by gyrokinetic physics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Mean force emission theory for classical bremsstrahlung in strongly coupled plasmas

This work presents mean force emission theory, which extends the classical theory of bremsstrahlung emission to strongly coupled plasmas. In the high-frequency limit, the theory reduces to solving for the electron trajectory during a binary collision, but where the electron–ion interactions occur through the potential of mean force. In the low-frequency limit, it uses an autocorrelation formalism that captures effects of multiple collisions and strongly correlated motion. The predictions are benchmarked by comparison with first-principles classical molecular dynamics simulations of a fully ionized hydrogen plasma in which all interactions are repulsive. The comparison shows good agreement up to Coulomb coupling strengths of Γ∼30. The theory improves upon traditional models by including strong coupling effects and systematically including the effect of multiple collisions. Furthermore, mean force emission theory provides evidence that the Drude correction factor commonly used in quantum calculations of optical quantities may not be adequate at strong coupling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Degradation of performance in ICF implosions due to Rayleigh–Taylor instabilities: A Hamiltonian perspective

The Rayleigh–Taylor instability (RTI) is an ubiquitous phenomenon that occurs in inertial-confinement-fusion (ICF) implosions and is recognized as an important limiting factor of ICF performance. To analytically understand the RTI dynamics and its impact on ICF capsule implosions, we develop a first-principle variational theory that describes an imploding spherical shell undergoing RTI. The model is based on a thin-shell approximation and includes the dynamical coupling between the imploding spherical shell and an adiabatically compressed fluid within its interior. Using a quasilinear analysis, we study the degradation trends of key ICF performance metrics (e.g., stagnation pressure, residual kinetic energy, and areal density) as functions of initial RTI parameters (e.g., the initial amplitude and Legendre mode), as well as the 1D implosion characteristics (e.g., the convergence ratio). We compare analytical results from the theory against nonlinear results obtained by numerically integrating the governing equations of this reduced model. Our findings emphasize the need to incorporate polar flows in the calculation of residual kinetic energy and demonstrate that higher convergence ratios in ICF implosions lead to significantly greater degradation of key performance metrics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Machine-learned quantum molecular dynamics calculations of warm dense equation of state and ionic transport coefficients of deuterated water

White dwarf models require accurate equations of state and ionic transport coefficients in the warm dense matter regime, where kinetic theory models and tabulated equations of state are often inaccurate. In this work, spectral-partitioned density functional theory and machine-learned interatomic potentials are combined to perform large-scale, first-principles quantum molecular dynamics simulations of deuterated water (D 2 O) near the principal Hugoniot. This approach retains Kohn-Sham accuracy while achieving orders-of-magnitude speedup, yielding converged equation of state and transport properties over a broad pressure and temperature range. The results reveal the thermodynamic conditions under which ionic transport models for interdiffusivity and shear viscosity converge and identify those in closest agreement with density functional theory benchmarks at temperatures in the warm dense matter regime. The present framework extends first-principles transport calculations to higher temperatures than previously achieved, and provides an efficient, scalable, and general approach for studying transport properties in complex multicomponent mixtures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Review of the second charged-particle transport coefficient code comparison workshop

We report the results of the second charged-particle transport coefficient code comparison workshop, which was held in Livermore, California on 24–27 July 2023. This workshop gathered theoretical, computational, and experimental scientists to assess the state of computational and experimental techniques for understanding charged-particle transport coefficients relevant to high-energy-density plasma science. Data for electronic and ionic transport coefficients, namely, the direct current electrical conductivity, electron thermal conductivity, ion shear viscosity, and ion thermal conductivity were computed and compared for multiple plasma conditions. Additional comparisons were carried out for electron–ion properties such as the electron–ion equilibration time and alpha particle stopping power. Overall, 39 participants submitted calculated results from 18 independent approaches, spanning methods from parameterized semi-empirical models to time-dependent density functional theory. In the cases studied here, we find significant differences—several orders of magnitude—between approaches, particularly at lower temperatures, and smaller differences—roughly a factor of five—among first-principles models. We investigate the origins of these differences through comparisons of underlying predictions of ionic and electronic structure. The results of this workshop help to identify plasma conditions where computationally inexpensive approaches are accurate, where computationally expensive models are required, and where experimental measurements will have high impact.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗