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DOE OSTI2026

Constructing field-aligned coordinate systems for gyrokinetic simulations of tokamaks in X-point geometries

Structures in tokamak plasmas are elongated along the direction of the magnetic field and short in the directions perpendicular to the magnetic field. Many tokamak simulation codes take advantage of this by using a field-aligned coordinate system. However, field-aligned coordinate systems have a coordinate singularity at magnetic X-points where the poloidal magnetic field vanishes, which makes it difficult to use field-aligned coordinate systems when simulating the core and scrape-off layer simultaneously. Here, we present an algorithm for grid generation and computing geometric quantities in a standard field-aligned coordinate system that avoids the singularity and allows one to conduct two-dimensional gyrokinetic axisymmetric simulations in X-point geometries. Convergence tests of advection, boundary value problems and geometric quantities all show greater than first-order convergence even in the vicinity of the X-point. We also demonstrate the geometric consistency of our algorithm with an example simulation of the spherical tokamak for energy production, which shows machine-precision particle conservation.

fusion plasma↗

DOE OSTI2020

Two-Point Mixing, Buoyancy Sorting, and Updraft Dilution in the RACORO Campaign

Aircraft measurements of shallow cumulus cases from the RACORO campaign are studied in a transformed Paluch diagram. Previous studies have interpreted samples in Paluch diagrams in terms of two-point mixing and buoyancy sorting. The two-point mixing behavior is frequently seen in the RACORO observations and can be unambiguously distinguished from buoyancy sorting. The latter is not found in the RACORO observations and is also rare in a large-eddy simulation (LES) of a RACORO case. As opposed to often assumed gradual dilution of updrafts, around half of the instances of two-point mixing show no clear evidence of updraft dilution. We also find substantial spread in the properties of parcels that have adjusted to their level of neutral buoyancy and that a LES with horizontally homogeneous surface underestimates this spread. The inclusion of surface heterogeneity in the LES improves the agreement of its horizonal moisture variations with the aircraft measurements.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Femtosecond control of phonon dynamics near a magnetic order critical point

The spin-phonon interaction in spin density wave (SDW) systems often determines the free energy landscape that drives the evolution of the system. When a passing energy flux, such as photoexcitation, drives a crystalline system far from equilibrium, the resulting lattice displacement generates transient vibrational states. Manipulating intermediate vibrational states in the vicinity of the critical point, where the SDW order parameter changes dramatically, would then allow dynamical control over functional properties. Here we combine double photoexcitation with an X-ray free-electron laser (XFEL) probe to control and detect the lifetime and magnitude of the intermediate vibrational state near the critical point of the SDW in chromium. We apply Landau theory to identify the mechanism of control as a repeated partial quench and sub picosecond recovery of the SDW. Our results showcase the capabilities to influence and monitor quantum states by combining multiple optical photoexcitations with an XFEL probe. They open new avenues for manipulating and researching the behaviour of photoexcited states in charge and spin order systems near the critical point.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Comparison of temperature and doping dependence of elastoresistivity near a putative nematic quantum critical point

Abstract Strong electronic nematic fluctuations have been discovered near optimal doping for several families of Fe-based superconductors, motivating the search for a possible link between these fluctuations, nematic quantum criticality, and high temperature superconductivity. Here we probe a key prediction of quantum criticality, namely power-law dependence of the associated nematic susceptibility as a function of composition and temperature approaching the compositionally tuned putative quantum critical point. To probe the ‘bare’ quantum critical point requires suppression of the superconducting state, which we achieve by using large magnetic fields, up to 45 T, while performing elastoresistivity measurements to follow the nematic susceptibility. We performed these measurements for the prototypical electron-doped pnictide, Ba(Fe 1− x Co x ) 2 As 2 , over a dense comb of dopings. We find that close to the putative quantum critical point, the elastoresistivity appears to obey power-law behavior as a function of composition over almost a decade of variation in composition. Paradoxically, however, we also find that the temperature dependence for compositions close to the critical value cannot be described by a single power law.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Task-oriented machine learning surrogates for tipping points of agent-based models

We present a machine learning framework bridging manifold learning, neural networks, Gaussian processes, and Equation-Free multiscale approach, for the construction of different types of effective reduced order models from detailed agent-based simulators and the systematic multiscale numerical analysis of their emergent dynamics. The specific tasks of interest here include the detection of tipping points, and the uncertainty quantification of rare events near them. Our illustrative examples are an event-driven, stochastic financial market model describing the mimetic behavior of traders, and a compartmental stochastic epidemic model on an Erdös-Rényi network. We contrast the pros and cons of the different types of surrogate models and the effort involved in learning them. Importantly, the proposed framework reveals that, around the tipping points, the emergent dynamics of both benchmark examples can be effectively described by a one-dimensional stochastic differential equation, thus revealing the intrinsic dimensionality of the normal form of the specific type of the tipping point. This allows a significant reduction in the computational cost of the tasks of interest.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap

Electronic and optical properties of materials are affected by atomic motion through the electron–phonon interaction: not only band gaps change with temperature, but even at absolute zero temperature, zero-point motion causes band-gap renormalization. We present a large-scale first-principles evaluation of the zero-point renormalization of band edges beyond the adiabatic approximation. For materials with light elements, the band gap renormalization is often larger than 0.3 eV, and up to 0.7 eV. This effect cannot be ignored if accurate band gaps are sought. For infrared-active materials, global agreement with available experimental data is obtained only when non-adiabatic effects are taken into account. They even dominate zero-point renormalization for many materials, as shown by a generalized Fröhlich model that includes multiple phonon branches, anisotropic and degenerate electronic extrema, whose range of validity is established by comparison with first-principles results.

36 MATERIALS SCIENCE↗

DOE OSTI2023

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

Abstract Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional approaches. For applications of DFT-based high-throughput computation for data-driven materials discovery, point defect properties are of interest, yet are currently excluded from available materials databases. This work presents a benchmark analysis of automated, semi-local point defect calculations with a-posteriori corrections, compared to 245 “gold standard” hybrid calculations previously published. We consider three different a-posteriori correction sets implemented in an automated workflow, and evaluate the qualitative and quantitative differences among four different categories of defect information: thermodynamic transition levels, formation energies, Fermi levels, and dopability limits. We highlight qualitative information that can be extracted from high-throughput calculations based on semi-local DFT methods, while also demonstrating the limits of quantitative accuracy.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Time irreversibility as an indicator of approaching tipping points in Earth subsystems

With shifting environmental trends, many Earth system elements may be poised to undergo critical transitions or ‘tipping’. Reliable anticipation of these tipping elements is vital to inform policy decisions. Many of the current methods for tipping point detection are based on loss of resilience or ‘critical slowdown’ of the system as it approaches a tipping point. However, these methods are prone to false alarms; the detected slowdown may be an artifact of nonstationary noise unrelated to tipping behavior. Here, we explore the efficacy of early warning signs based on a nonequilibrium thermodynamics framework. The model-free detection method relies on the increased intrinsic time-irreversibility due to detailed balance breaking, preceding the onset of tipping or instabilities. We demonstrate that these EWSs are effective for tipping point detection and robust against false alarms due to nonstationary noise, using idealized models for two key elements of the Earth system that are prone to tipping: the Atlantic Meridional Overturning Circulation and Arctic sea-ice loss.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Charge influence on point defect interactions with xenon bubbles in uranium dioxide

The interaction of xenon (Xe) bubbles with small self-defects in uranium dioxide (UO2) has been studied using molecular statics simulations. The results show that the pressure and size of bubbles have a minimal impact on the heterogeneity of the interaction between a charge neutral Xe bubble and charged point defects, while the local charge distribution around the bubble overwhelmingly determines the interaction strength and critical interaction distance. The charge effect on the interactions between Xe bubbles and defects was further confirmed by assessing the point defect interaction energies with negatively or positively charged Xe bubbles. The Xe density, or pressure, has a much smaller effect on the interaction energy between charged bubbles and small defects at least for low and medium pressure bubbles. The interactions between charged Xe bubbles and point defects basically follow the Coulomb electrostatic interaction law, which is independent of the empirical potentials employed for the Xe–UO2 system in this work.

Yang, L. (ORCID:0000000322166071)↗

DOE OSTI2022

Beam-pointing verification using x-ray pinhole cameras on the 60-beam OMEGA laser

On the OMEGA laser system, the beam-pointing accuracy is verified by irradiating a 4 mm diameter Au-coated spherical target with ~23 kJ of laser energy. Up to ten x-ray pinhole cameras record the x-ray emission from all 60-beam spots. A new set of algorithms has been developed to improve the accuracy of the pointing evaluation. An updated edge-finding procedure allows one to infer the center of the sphere with subpixel accuracy. A new approach was introduced to back-propagate the pixel locations on the 2D image to the 3D surface of the sphere. Furthermore, a fast Fourier transform-based de-noising method significantly improves the signal-to-noise of the data. Based on the beam-pointing analysis, hard-sphere calculations of the laser-drive illumination uniformity on the target surface and the decomposition of the illumination distribution into lower order modes (1–10) are evaluated.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Comprehensive characterization of irradiation induced defects in ceria: Impact of point defects on vibrational and optical properties

Validation of multiscale microstructure evolution models can be improved when standard microstructure characterization tools are coupled with methods sensitive to individual point defects. We demonstrate how electronic and vibrational properties of defects revealed by optical absorption and Raman spectroscopies can be used to compliment transmission electron microscopy (TEM) and x-ray diffraction (XRD) in the characterization of microstructure evolution in ceria under non-equilibrium conditions. Experimental manifestation of non-equilibrium conditions was realized by exposing cerium dioxide (CeO2) to energetic protons at elevated temperature. Two sintered polycrystalline CeO2 samples were bombarded with protons accelerated to a few MeVs. These irradiation conditions produced a microstructure with resolvable extended defects and a significant concentration of point defects. A rate theory (RT) model was parametrized using the results of TEM, XRD, and thermal conductivity measurements to infer point defect concentrations. An abundance of cerium sublattice defects suggested by the RT model is supported by Raman spectroscopy measurements, which show peak shift and broadening of the intrinsic T2g peak and emergence of new defect peaks. Additionally, spectroscopic ellipsometry measurements performed in lieu of optical absorption reveals the presence of Ce3+ ions associated with oxygen vacancies. This work lays the foundation for a coupled approach that considers a multimodal characterization of microstructures to guide and validate complex defect evolution models.

Chauhan, Vinay S.↗

DOE OSTI2024

Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles

We investigate the native point defects in the long-wavelength infrared (LWIR) detector material Hg0.75Cd0.25Te using a dielectric-dependent hybrid density functional combined with spin–orbit coupling. Characterizing these point defects is essential as they are responsible for intrinsic doping and nonradiative recombination centers in the detector material. The dielectric-dependent hybrid functional allows for an accurate description of the bandgap (Eg) for Hg1−xCdxTe (MCT) over the entire compositional range, a level of accuracy challenging with standard hybrid functionals. Our comprehensive examination of the native point defects confirms that cation vacancies VHg(Cd) are the primary sources of p-type conductivity in the LWIR material given their low defect formation energies and the presence of a shallow acceptor level (−/0) near the valence-band maximum. In addition to the shallow acceptor level, the cation vacancies exhibit a deep charge transition level (2−/−) situated near the midgap, characteristic of nonradiative recombination centers. Our results indicate that Hg interstitial could also be a deep center in the LWIR MCT through a metastable configuration under the Hg-rich growth conditions. While an isolated Te antisite does not show deep levels, the formation of VHg–TeHg defect complex introduces a deep acceptor level within the bandgap.

Physics↗

DOE OSTI2024

Nonadiabatic transitions during a passage near a critical point

The passage through a critical point of a many-body quantum system leads to abundant nonadiabatic excitations. Here, we explore a regime, in which the critical point is not crossed although the system is passing slowly very close to it. Here, we show that the leading exponent for the excitation probability can then be obtained by standard arguments of the Dykhne formula, but the exponential prefactor is no longer simple and behaves as a power law on the characteristic transition rate. We derive this prefactor for the nonlinear Landau–Zener model by adjusting Dykhne’s approach. Then, we introduce an exactly solvable model of the transition near a critical point in the Stark ladder. We derive the number of excitations for it without approximations and find qualitatively similar results for the excitation scaling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Melting point of iron at high pressure: An assessment of uncertainties and effect of electronic temperature

An accurate calculation of the melting point of iron at various pressures in the Earth's core is important for understanding the core structure, geodynamo, and the Earth's history. Previous studies have assessed the melt line of iron at these extreme conditions using various experimental measurement techniques as well as both ab initio and classic molecular dynamics simulations. However, experimental measurements have uncertainties up to several hundred Kelvin, and inconsistencies remain among simulation results. Here in this work, we propose an iterative framework that couples density functional theory (DFT) calculations and molecular dynamics simulations performed using an ensemble of interatomic potentials to assess the effect of electronic temperature on the melting point. We systematically validate the potentials by comparing lattice constants and phonon dispersion curves at 0 K and enthalpy differences between liquid and HCP, FCC, BCC phases of iron close to the melt line at 300 GPa with DFT. Our results show that HCP iron melts at 6144 K (at 300 GPa), BCC phase is thermodynamically unstable, and FCC is metastable at this temperature. The melting points of FCC and BCC phases at 300 GPa are 5858 and 5647 K, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Quantum mechanical model of crossing and anti-crossing points in 3D full-band Monte Carlo simulations

This work presents a 3D quantum mechanics based model to address the physics at band structure crossing/anti-crossing points in full band Monte Carlo (FBMC) simulations. The model solves the Krieger and Iafrate (KI) equations in real time using pre-computed coefficients at k-points spatially sampled within the first Brillouin zone. Solving the KI equations in real time makes this model applicable for all electric fields, which enables its use in FBMC device simulations. In this work, a two-level refinement scheme is used to aggressively sample regions in proximity to band crossings for accurate solutions to the KI equations and coarsely sample everywhere else to limit the number of k-points used. The presented sampling method is demonstrated on the band structure of silicon but is effective for the band structure of any semiconductor material. Next, the adaptation of the fully quantum KI model into the semi-classical FBMC method is discussed. Finally, FBMC simulations of hole transport in 4H silicon carbide with and without the KI model are performed. Results along different crystallographic directions for a wide range of electric fields are compared to previously published simulation and experimental values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

A point-particle-based hydride shell-shedding model for ejecta particle transport in reactive environments

A shock wave passing over a rough or perturbed metal surface will induce a limiting case of Richtmyer–Meshkov instability and will cause small particles to eject from the surface and transport into the surrounding medium. These particles are known as ejecta and can be either solid or liquid in nature. Recent experiments have shown that liquid cerium ejecta clouds exhibit unexpected non-monotonic acceleration behaviors as well as temperature plateaus after a brief temperature rise if they are transporting in a chemically reactive, hydrogen-based medium while they act as expected in an inert medium. This work details a point-particle model developed for reactive cerium ejecta transport, which attempts to account for these new physics through the behavior of a developing solid hydride shell, which is believed to form as a product of the reaction. The overall model incorporates the effects of the reaction on the particle properties as well as the effects of potential shedding of the shell into sub-micrometer scale flakes and potential phase change of the hydride if the ejecta particles reach the melt point of the hydride layer. The model is tested by performing simulations of the original motivating experiments and comparing quantities, such as ejected mass, velocimetry, and temperature profiles, against the experimental data. While the model is able to capture many general features of the observed anomalies, some inaccuracies still exist. These point to both missing physics in the model (such as a deuterium adsorption mechanism on the hydride layer) as well as a lack of knowledge of certain material properties (such as the strength of cerium hydride to determine dynamic fracture thicknesses) needed to fully reduce the uncertainties in the model by up to an order of magnitude and perform a true attempt at model validation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Map-level baryonification: unified treatment of weak lensing two-point and higher-order statistics

Precision cosmology benefits from extracting maximal information from cosmic structures, motivating the use of higher-order statistics (HOS) at small spatial scales. However, predicting how baryonic processes modify matter statistics at these scales has been challenging. The baryonic correction model (BCM) addresses this by modifying dark-matter-only simulations to mimic baryonic effects, providing a flexible, simulation-based framework for predicting both two-point and HOS. We show that a 3-parameter version of the BCM can jointly fit weak lensing maps' two-point statistics, wavelet phase harmonics coefficients, scattering coefficients, and the third and fourth moments to within 2% accuracy across all scales ℓ < 2000 and tomographic bins for a DES-Y3-like redshift distribution ( z ≲ 2), using the FLAMINGO simulations. These results demonstrate the viability of BCM-assisted, simulation-based weak lensing inference of two-point and HOS, paving the way for robust cosmological constraints that fully exploit non-Gaussian information on small spatial scales.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

X-point and divertor filament dynamics from gas puff imaging on TCV

Abstract A new gas puff imaging diagnostic has been installed on the TCV tokamak, providing two-dimensional insights into scrape-off-layer (SOL) turbulence dynamics above, at and below the magnetic X-point. A detailed study in L-mode, attached, lower single-null discharges shows that statistical properties have little poloidal variations, while vast differences are present in the 2D behaviour of intermittent filaments. Strongly elongated filaments, just above the X-point and in the divertor far-SOL, show a good consistency in shape and dynamics with field-line tracing from filaments at the outboard midplane, highlighting their connection. In the near-SOL of the outer divertor leg, short-lived, high frequency and more circular (diameter ∼15 sound Larmor radii) filaments are observed. These divertor-localised filaments appear born radially at the position of maximum density and display a radially outward motion with velocity ≈400 m s −1 that is comparable to radial velocities of upstream-connected filaments. Conversely, in these discharges ( B → × ∇ B pointing away from the divertor), these divertor filaments’ poloidal velocities differ strongly from those of upstream-connected filaments. The importance of divertor-localised filaments upon radial transport and profile broadening is explored using filament statistics and in situ kinetic profile measurements along the divertor leg. This suggests that these filaments contribute significantly to electron density profile broadening in the divertor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗