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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Chemical bonding and Born charge in 1T-HfS 2

We combine infrared absorption and Raman scattering spectroscopies to explore the properties of the heavy transition metal dichalcogenide 1T-HfS 2 . We employ the LO–TO splitting of the E u vibrational mode along with a reevaluation of mode mass, unit cell volume, and dielectric constant to reveal the Born effective charge. We find $Z$$^{*}_{B}$ = 5.3e, in excellent agreement with complementary first-principles calculations. In addition to resolving the controversy over the nature of chemical bonding in this system, we decompose Born charge into polarizability and local charge. We find α = 5.07 Å 3 and Z* = 5.2e, respectively. Polar displacement-induced charge transfer from sulfur p to hafnium d is responsible for the enhanced Born charge compared to the nominal 4+ in hafnium. 1T-HfS 2 is thus an ionic crystal with strong and dynamic covalent effects. Taken together, our work places the vibrational properties of 1T-HfS 2 on a firm foundation and opens the door to understanding the properties of tubes and sheets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Mid- to Far-Infrared Anisotropic Dielectric Function of HfS 2 and HfSe 2

The far-infrared (far-IR) remains a relatively underexplored region of the electromagnetic spectrum extending roughly from 20 to 100 µm in free-space wavelength. Research within this range has been restricted due to a lack of optical materials that can be optimized to reduce losses and increase sensitivity, as well as by the long free-space wavelengths associated with this spectral region. Here the exceptionally broad Reststrahlen bands of two Hf-based transition metal dichalcogenides (TMDs) that can support surface phonon polaritons (SPhPs) within the mid-infrared (mid-IR) into the terahertz (THz) are reported. In this vein, the IR transmission and reflectance spectra of hafnium disulfide (HfS 2 ) and hafnium diselenide (HfSe 2 ) flakes are measured and their corresponding dielectric functions are extracted. These exceptionally broad Reststrahlen bands (HfS 2 : 165 cm -1 ; HfSe 2 : 95 cm -1 ) dramatically exceed that of the more commonly explored molybdenum- (Mo) and tungsten- (W) based TMDs (≈5–10 cm -1 ), which results from the over sevenfold increase in the Born effective charge of the Hf-containing compounds. Further, this work therefore identifies a class of materials for nanophotonic and sensing applications in the mid- to far-IR, such as deeply sub-diffractional hyperbolic and polaritonic optical antennas, as is predicted via electromagnetic simulations using the extracted dielectric function.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Investigation of Oxidation Mechanisms in HfS 2 and ZrS 2 via In Situ Electron Microscopy

Transition metal dichalcogenides (TMD) combine semiconducting properties with stability and are therefore widely studied for future microelectronic devices. However, applications require integration with a suitable dielectric at a planar, defect-free interface. For Hf- and Zr-based TMDs, the good dielectric properties of hafnia and zirconia imply that direct oxidation is a promising strategy, provided that a high-quality interface and suitable oxide morphology can be formed. Here, in this study, we investigate HfS 2 and ZrS 2 oxidation, aiming to understand pathways toward planar oxide layer formation and the mechanisms that determine the characteristics of the semiconductor/dielectric interface. We use conventional and environmental transmission electron microscopy to reveal changes in morphology and composition of the TMDs under different gaseous environments. We show that oxidation at ambient conditions causes compositional heterogeneities, with local replacement of S by O in both materials. Thermal oxidation causes desulfurization and formation of a smooth but defective oxide layer. In contrast, plasma oxidation appears the best-suited to forming a controlled TMD/dielectric interface with a smooth oxide layer and without major defects. These results provide insight into the opportunities available from HfS 2 and ZrS 2 through oxidation and suggest a materials processing strategy for electronic device fabrication.

HfS2↗
DOE OSTI2020

Materials Data on HfS by Materials Project

HfS is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Hf is bonded to six equivalent S atoms to form a mixture of distorted corner, edge, and face-sharing HfS6 pentagonal pyramids. All Hf–S bond lengths are 2.61 Å. S is bonded to six equivalent Hf atoms to form a mixture of distorted corner, edge, and face-sharing SHf6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-field side scrape-off layer density profile measurements and implications for high-field side LHCD coupling in DIII-D

The high-field side (HFS) scrape-off layer (SOL) is an often under-diagnosed region of tokamak plasmas. Situated in a region with favorable curvature, the HFS SOL has minimal turbulence-induced radial transport compared to the low-field side. Using profile reflectometry, the HFS SOL density profile is measured with high temporal resolution for a wide range of DIII-D plasma discharges for the first time. The magnetic configuration, particularly the location of the secondary separatrix (SS) largely determines the HFS SOL density profile. Additionally, density perturbations induced by edge-localized modes (ELMs) are observed in the HFS SOL, and the impact of ELMs on the SOL density profile is characterized for a range of magnetic configurations. It is found that ELM-induced HFS SOL perturbations are generally localized to within the SS and ELM-induced changes to the HFS wall density are minimized in near double-null configurations. The characterization of the HFS SOL density profile on DIII-D is crucial for the effective coupling of the planned HFS lower hybrid current drive (LHCD) launcher. Experimental HFS SOL measurements are used as input to full-wave simulations of LHCD coupling. Furthermore, this work simulates the effect of the magnetic configuration on LHCD coupling. It also simulates LHCD coupling in ELMs and high q min discharges. During such discharges, the LHCD coupling is predicted to be resilient to ELM-induced SOL density perturbations.

high-field side↗
DOE OSTI2025

The Electronic Structure of Zirconium and Hafnium Monochalcogenides

High-level ab initio CCSD(T) and spin–orbit icMRCI+Q calculations were used to predict potential energy curves (PECs) for the lowest-lying states of ZrO, ZrS, HfO, and HfS. The prediction of the ground state is basis set dependent at the icMRCI+Q level for ZrO and ZrS due to the small singlet–triplet splitting between the lowest 1 Σ + and 3 Δ states. CCSD(T) with a spin orbit correction predicted the 1 Σ + ground state in agreement with experiment. New all-electron basis sets were developed for Hf to improve the results over those predicted by use of effective core potentials (ECPs) that subsume the 4f electrons into the definition of the core. The use of the new DK-4f basis sets rather than ECPs became more important for HfO and HfS where there is a lack of a good core–valence separation. icMRCI+Q, CCSD(T), and DFT calculations for the spectroscopic parameters of ZrO, ZrS, HfO, and HfS were benchmarked with available experimental data. Bond dissociation energies (BDEs) of these four systems were calculated at the Feller–Peterson–Dixon (FPD) level to be 762.1 (ZrO), 543.5 (ZrS), 803.8 (HfO), and 575.1 kJ/mol (HfS), in excellent agreement with experiment. The HfS BDE was remeasured using the R3PI method, providing an updated experimental measurement of D 0 (HfS) = 5.978 ± 0.002 eV = 576.8 ± 0.2 kJ/mol. This experimental value, combined with experimental measurements of the ionization energies of Hf and HfS, gives the cationic BDE of D 0 (Hf + -S) = 5.124 ± 0.002 eV = 494.4 ± 0.2 kJ/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

DIII-D High Field Side Lower Hybrid Current Drive Experiment Overview

In preparation for high field side lower hybrid current drive (HFS LHCD) experiments in DIII-D, the HFS LHCD was to be commissioned and physics experiments commence once the system operated up to 300 kW for 0.5 s. The initial physics experiments sought to characterize coupling, wave propagation, and driven current measurements. In HFS LHCD first campaign, the maximum power was limited to <200 kW due to waveguide pressure leaks limiting the number of available modules and power per module. Here we summarize commissioning progress and initial physics observations. The HFS LHCD coupler was optimized for high qmin, DIII-D discharges where efficient off-axis current at r/a~0.6-0.8 is desired. The coupler n|| spectrum is peaked at 2.7 and is predicted to generate ~0.14 MA/MW coupled for 1.6 MW injected. In preparation, the HFS scrape-off layer density profile was characterized and found to have steeper profiles and lower fluctuation levels than the low field side. Furthermore, the HFS SOL density profile can be accurately predicted using global plasma quantities using machine learning. Thus far, one module has injected ~100 kW for 0.5 s with <5% reflected power. Nonthermal electrons have been observed on lower frequency channels of the electron cyclotron emission radiometer correlated with the LH power indicating core wave absorption. To avoid 30R neutral beam heat flux, a split launcher is proposed to avoid the high heat flux region while maintaining power spectrum and directivity.

Wukitch, Stephen J. [Massachusetts Inst. of Techno↗
DOE OSTI2021

Impurity screening behavior of the high-field side scrape-off layer in near-double-null configurations: prospect for mitigating plasma-material interactions on RF actuators and first-wall components

The impurity screening response of the high-field side (HFS) scrape-off layer (SOL) to localized nitrogen injection is investigated on Alcator C-Mod for magnetic equilibria spanning lower-single null, double-null and upper single null configurations under otherwise identical plasma conditions. L-mode, EDA H-mode and I-mode discharges are investigated. HFS impurity screening is found to depend on magnetic flux balance and the direction of B×?B relative to the most active divertor. Impurity ‘plume’ emission patterns indicate that both parallel and perpendicular (E×B) flows in the SOL contribute to the ‘flushing’ of impurities towards the active divertor, thereby affecting the overall impurity screening behavior. Despite the fact that the HFS scrape-off layer is extremely narrow in near-double-null configurations, this SOL is able to screen locally injected nitrogen at least as effectively as the low-field side (LFS) SOL – up to a factor of 10 more effective, depending on specific plasma conditions and whether the magnetic geometry produces parallel flows that work with or against E×B flows. For situations in which the E×B drift of the impurity ions opposes parallel flow toward the primary divertor, HFS impurity screening is found to be least effective. When E×B drifts assist parallel flow toward the primary divertor, HFS impurity screening is found to be very effective. These data support the idea of placing RF actuators and close-fitting wall components on the high-field side of the tokamak. With this configuration, near-double-null magnetic topologies may be used for active control of plasma parameters at the antenna/plasma interface for optimal RF coupling, mitigate the generation of local impurities from plasma-material interactions and, taking advantage of favorable plasma flows and good screening properties of the HFS SOL, further minimize the impact of wall-born impurity sources on the plasma core.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Initial Results from High-Field-Side Transient CHI Start-Up on QUEST

Transient coaxial helicity injection (t-CHI) current start-up using a new design simple electrode configuration has been implemented on the QUEST. Discharges injected from the low field side (LFS) and from the high field side (HFS) were examined. Compared to the LFS injection case, the HFS injection has the advantages of providing access to a higher toroidal field and better controlling the location of the injector flux footprint location. Although the present PF coils on QUEST are not well positioned to form the injector flux on the HFS injector region and there has been a frequent occurrence of the spurious arcs, known as absorber arcs, HFS injection has shown flux evolution in a shape that is suitable for the formation of closed flux surfaces. The discharges were improved by installing an in-vessel-coil and adding a new cylindrical electrode to the existing CHI electrode. Overall, the results show that the new cylindrical electrode allowed the flux to evolve stably while allowing both the inner and the outer injector flux footprint to remain in the vicinity of the cylindrical electrode. This configuration which inherently generates a narrow injector flux footprint width resulted in discharges that strongly suggested the persistence of the CHI generated plasma after the injector current was reduced to zero. These studies have informed us of the need to improve the CHI gas injection system so that the absorber arcs could be better controlled in the HFS injection configuration.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

High Field Side Launch of RF Waves: A New Approach to Reactor Actuators

Launching radio frequency (RF) waves from the high field side (HFS) of a tokamak offers significant advantages over low field side (LFS) launch with respect to both wave physics and plasma material interactions (PMI). For lower hybrid (LH) waves, the higher magnetic field opens the window between wave accessibility and the condition for strong electron Landau damping, allowing LH waves from the HFS to penetrate into the core of a burning plasma, while waves launched from the LFS are restricted to the periphery of the plasma. The lower of waves absorbed at higher yields a higher current drive efficiency as well. In the ion cyclotron range of frequencies (ICRF), HFS launch allows for direct access to the mode conversion layer where mode converted waves absorb strongly on thermal electrons and ions, thus avoiding the generation of energetic minority ion tails. The absence of turbulent heat and particle fluxes on the HFS, particularly in double null configuration, makes it the ideal location to minimize PMI damage to the antenna structure. The quiescent SOL also eliminates the need to couple LH waves across a long distance to the separatrix, as the antenna can be located close to plasma without risking damage to the structure. Improved impurity screening on the HFS will help eliminate the long-standing issues of high Z impurity accumulation with ICRF.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Mitigating spectral bias in neural operators via high-frequency scaling for physical systems

Neural operators have emerged as powerful surrogates for modeling complex physical problems. However, they suffer from spectral bias making them oblivious to high-frequency modes, which are present in multiscale physical systems. Therefore, they tend to produce over-smoothed solutions, which is particularly problematic in modeling turbulence and for systems with intricate patterns and sharp gradients such as multi-phase flow systems. In this work, we introduce a new approach named high-frequency scaling (HFS) to mitigate spectral bias in convolutional-based neural operators. By integrating HFS with proper variants of UNet, we demonstrate a higher prediction accuracy by mitigating spectral bias in single and two-phase flow problems. Unlike Fourierbased techniques, HFS is directly applied to the latent space, thus eliminating the computational cost associated with the Fourier transform. Additionally, we investigate alternative spectral bias mitigation through a diffusion model conditioned on neural operators. While the diffusion model integrated with the standard neural operator may still suffer from significant errors, these errors are substantially reduced when the diffusion model is integrated with a HFS-enhanced neural operator.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Analysis of synthetic electron cyclotron emission from the high field side of HL-2M tokamak plasmas

A synthetic electron cyclotron emission (ECE) diagnostic is used to interpret ECE signals from preset plasma equilibrium profiles, including magnetic field, electron density, and electron temperature. According to the simulation results, the electron temperature (T e ) profile covering the harmonic overlap region can be obtained by receiving ECE signals at the high field side (HFS) of the HL-2M plasma. The third harmonic ECE at the low field side (LFS) cannot pass through the second harmonic resonance layer at the HFS unless the optical thickness (τ) of the second harmonic becomes gray (τ ≤ 2). In addition, the impact of the relativistic frequency down-shift has been evaluated and corrected. The measurable range of the HFS ECE has been calculated by scanning different parameters (electron density, temperature, and magnetic field). Higher plasma parameters allow a wider radial range of electron temperature measurements. The minimum inner measurable position can reach R = 120 cm (r/a = -0.89) when the product of core temperature (T e0 ) and density (n e0 ) is greater than 35 × 10 19 keV m -3 , which is extended by more than 30 cm inward compared with that of the LFS measurement. The HFS ECE will greatly improve the diagnostic ability of ECE systems on the HL-2M tokamak.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Effect of outer divertor leg detachment on the high field side scrape-off layer in DIII-D and ASDEX Upgrade

In this work, evidence is presented that detachment of the outer divertor leg leads to a reduction of electron density and neutral pressure in the high-field side (HFS) scrape-off layer (SOL) of the ASDEX Upgrade (AUG) and DIII-D tokamaks with ion $B$ x $∇B$ drift directed toward the X-point (favorable configuration). These results are observed across multiple diagnostics and without the use of impurity seeding to reach detachment. In AUG, outer divertor leg detachment correlates with a decrease in electron density near the separatrix at the inner midplane, measured with HFS reflectometry. A concurrent reduction in inner divertor density and neutral pressure at the inner target is observed using divertor Thomson scattering and neutral pressure gauges. These effects are present in both L- and H-mode plasmas. In DIII-D, a similar reduction is detected through analysis of line-integrated hydrogenic emission measured by multiple diagnostics in the HFS SOL close to the separatrix. The consistent trends in both devices indicate that high electron density and strong hydrogenic emissivity in the HFS SOL are common features of H-mode plasmas in the favorable configuration, independent of wall material and divertor geometry. In L-mode plasmas, the reduction in electron density and neutral pressure is not observed in DIII-D, possibly due to differences in wall material. These results emphasize the importance of the divertor state in determining the two-dimensional neutral distribution and edge fueling.

detachment↗
DOE OSTI2026

Upgrades to the Thomson Scattering Diagnostic on the Lithium Tokamak eXperiment-Beta (LTX-$β$)

We describe the upgrades to the Thomson scattering (TS) diagnostic on the Lithium Tokamak eXperiment-beta (LTX- β ) to provide complete radial coverage of the plasma. LTX- β is a spherical tokamak with plasma limited at a major radius of R = 14 cm and R = 66 cm. Flat temperature profiles with peaked density were observed in LTX- β using an existing multipoint TS diagnostic with radial coverage of the plasma core. There is a need for more comprehensive core and edge TS measurements to thoroughly examine beam fueling, beam heating, and transport under low recycling conditions with liquid lithium walls and a lower collisionality scrape-off layer (SOL). The core TS set up provides plasma profiles from R = 40–60 cm. To extend the TS diagnostic coverage: 1) we added a TS viewing optics to cover the SOL region at five radial points from R = 57–64 cm, and 2) another TS viewing optics in the HFS region from R = 15–45 cm to obtain TS data from ten radial positions while making use of the original laser beam. The main focus of this article is on the new HFS TS setup that is equipped with better-matched collection optics located in the horizontal midplane where the laser polarization lies and views from a scattering angle of 130°–150° with respect to the laser path. A set of unequal-length Y-branched fiber bundles transports the TS light from two radial points to each polychromator. The new HFS view is better matched in spot size, scattering angle, and throughput to the laser and polychromators and has new V-grooved style viewing dumps. The new HFS TS view, along with the core and SOL TS views, will provide a full radial measurement coverage from R = 15–64 cm to explore the flat temperature profiles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

High Field Side Launch of Lower Hybrid Waves: A Scoping Study for ADX

Launching lower hybrid (LH) waves from the high field side (HFS) of a tokamak offers significant advantages over low field side (LFS) launch with respect to both wave physics and plasma material interactions (PMI). The higher magnetic field opens the window between wave accessibility and the condition for strong electron Landau damping, allowing LH waves from the HFS to penetrate into the core of a burning plasma, while waves launched from the LFS are restricted to the periphery of the plasma. The lower parallel refractive index (n) of waves launched from the HFS yields a higher current drive efficiency as well. The absence of turbulent heat and particle fluxes on the HFS, particularly in double null configuration, makes it the ideal location to minimize PMI damage to the antenna structure. The quiescent SOL also eliminates the need to couple LH waves across a long distance to the separatrix, as the antenna can be located close to plasma without risking damage to the structure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Conceptual design of the LHCD system on CFETR

With the capability of saving flux consumption in the current ramp up phase, controlling the safety factor (q) profile, providing the required off-axis current drive (CD), a lower hybrid current drive (LHCD) system was eventually determined to be used on the China Fusion Engineering Test Reactor (CFETR). Here, in this paper, a 20 MW/4.6 GHz system composed of 40 units of 500 kW continuous wave (CW) klystron amplifier is preliminarily designed. The feasibility of the frequency choice of 4.6 GHz in the physical aspect is discussed. In order to minimize the transmission loss, a TE01 over-mode of circular waveguide will be used in the transmission system. Although previous calculations indicates that high field side (HFS) launcher location results in waves damping at inner region than low field side (LFS) launcher, which is favorable for plasma stability, HFS launcher will be extremely difficult in engineering due to the limited space. Calculations show that the tritium breeding ratio (TBR) will be decreased by ~ 1.5% with HFS launcher, while it will be decreased by ~ 0.22% only with LFS launcher. As a result, the LH power will be coupled to plasma from the top port at LFS. The designed passive active multi-junction (PAM) launcher is arranged in an array of 5 rows and 8 columns with the height of 1181 mm and the width of 794 mm. A shielding block with a thickness of 20 cm will be equipped around the feeding waveguides to protect the feeding waveguides and to prevent neutron leakage. A preliminary scheme of the remote maintenance for the LFS launcher is given. The modeling results shows that the density for optimum coupling is ~ 1.8 × 10 17 /m 3 , lower than the 4.6 GHz cut-off density n e_co = 2.6 × 10 17 /m 3 . Around this density, the power directivity (D p ) can be high as 71%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗