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DOE OSTI2021

Direct observation of the exotic β – γ – α decay mode in the T z = – 1 nucleus Na 20

The exotic β – γ – α decay mode of 20 Na has been directly observed for the first time in the Day-one experiment at the Beijing Radioactive Ion-beam Facility. The 20 Na source was produced by using a 100-MeV proton beam bombarding a stack of microporous MgO thick target and delivered as an intense mass separated beam after online ionization. A high-efficiency simultaneous measurement of β, γ, and α transitions enables the β-delayed γ – γ and α – γ coincidence spectroscopy. Here three β – γ – α exotic decay sequences in 20 Na are discovered, which expands the rare decay modes observed in β decay. Moreover, a β – α –decay sequence to the 6130-keV 3 – state of 16 O is observed, which is likely through the 12367-keV 1 + state in 20 Ne. The experimentally deduced B(F) and B(GT) are compared to the shell-model calculation, the allowed β transition strengths can be well accounted for by using sd shell-model space interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Vibrational anomalies in A Fe 2 As 2 ( A =Ca, Sr, and Ba) single crystals

In this study, the detailed behavior of the in-plane infrared-active vibrational modes has been determined in A Fe 2 As 2 ( A =Ca, Sr, and Ba) above and below the structural and magnetic transitions at T N = 172, 195 and 138 K, respectively. Above T N , two infrared-active E u modes are observed. In all three compounds, below T N the low-frequency E u mode is observed to split into upper and lower branches; with the exception of the Ba material, the oscillator strength across the transition is conserved. In the Ca and Sr materials, the high-frequency E u mode splits into an upper and a lower branch; however, the oscillator strengths are quite different. Surprisingly, in both the Sr and Ba materials, below T N the upper branch appears to be either very weak or totally absent, while the lower branch displays an anomalous increase in strength. The frequencies and atomic characters of the lattice modes at the center of the Brillouin zone have been calculated for the high-temperature phase for each of these materials. The high-frequency E u mode does not change in position or character across this series of compounds. Below T N , the E u modes are predicted to split into features of roughly equal strength. Finally, we discuss the possibility that the anomalous increase in the strength of the lower branch of the high-frequency mode below T N in the Sr and Ba compounds, and the weak (silent) upper branch, may be related to the orbital ordering and a change in the bonding between the Fe and As atoms in the magnetically-ordered state.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Gyrokinetic studies of microinstabilities in the reversed field pinch

An analytic equilibrium, the Toroidal Bessel Function Model, is used in conjunction with the gyrokinetic code GYRO to investigate the nature of microinstabilities in a reversed field pinch plasma. The effect of the normalized electron plasma pressure β on the characteristics of the microinstabilities is studied. At a β of 4.5%, a transition between an ion temperature gradient (ITG) and a microtearing mode is observed. Suppression of the ITG mode occurs as in the tokamak, through coupling to shear Alfvén waves, with a critical β for stability higher than its tokamak equivalent due to a shorter parallel connection length. A steep dependence of the microtearing growth rate on the temperature gradient suggests high profile stiffness. There is evidence for a collisionless microtearing mode. The properties of this mode are investigated, and it is found that electron curvature drift plays an important role in the instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Characterization of hollow cathode plasma turbulence using coherent Thomson scattering

Turbulence in hollow cathodes used for space propulsion is believed to play an important role in anomalous electron transport and ion heating. In this work, the implementation of coherent Thomson scattering to identify and characterize MHz-frequency ion acoustic turbulence and kHz-frequency oscillations in the plume of a hollow cathode is achieved. In the presence of a background magnetic field of a Hall thruster, a number of unstable modes are observed. A directive ion acoustic mode propagating predominantly within a restricted angle around the magnetic field is found, exhibiting an energy scaling with wavenumber k of the form k -5.2±0.58 , which differs from the classic Kadomtsev k -3 scaling for unmagnetized conditions. Bi-directional ion acoustic mode fluctuations propagating over a range of angles with respect to the magnetic field have been measured, possibly signifying the existence of a large-amplitude plasma wave, similar to the Buneman instability. Finally, electron density fluctuations in the kHz-frequency range, a possible consequence of drift-driven instabilities in the plane perpendicular to the magnetic field, have also been identified. Furthermore, these results not only are an indication of the diversity of wave types that exist in hollow cathode plumes but also point to the key role played by the presence of, and the configuration of, the magnetic field in their appearance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Hybridization-driven strong anharmonicity in Yb-filled skutterudites

A high-pressure study of the structural and thermal transport properties is carried out on one of the most efficient filled skutterudites, $\mathrm{Yb_{0.3}Co_4Sb_{12}}$, to understand the relatively low thermal conductivity behavior in this family. By combining x-ray diffraction and Raman scattering measurements, we detect a phase transition at around 12.4 GPa. The mode Grüneisen parameters of the observed phonon modes are obtained from the determined bulk modulus and the phonon frequency shifts with pressure. The strong anharmonicity in this material is demonstrated by the obtained large average Grüneisen parameter. We also find the depressed group velocity within the low-frequency range, the flat guest mode avoided crossing with the acoustic-phonon mode, and the significant contribution of optical phonons. The hybridization of the guest atom and host lattice and the related enhanced anharmonicity are suggested to account for the low lattice thermal conductivity in the studied system. So, these findings provide new insight into how phonon-phonon interactions lower lattice thermal conductivity in this important thermoelectric family.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Raman spectroscopy of InGaAs/GaAs nanoheterostructures δ-doped with Mn

The results of complex studies of InGaAs/GaAs nanoheterostructures δ-doped with Mn are reported. The structures are grown by metal-organic vapor-phase epitaxy in combination with laser deposition. By confocal Raman spectroscopy, it is shown that the low-temperature δ-doped GaAs cap layers are of higher crystal quality compared to uniformly doped layers. Scattering of light in the coupled phonon-plasmon mode is observed. The appearance of this mode is conditioned by the diffusion of manganese from the δ-layer. The thickness of the cap layer is found to be d{sub c} ≈ 9–20 nm, optimal for attainment of the highest photoluminescence intensity of the quantum well and the highest layer concentration of holes by doping with manganese.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Unusual satellite-electron signature within the Uranian magnetosphere and its implications regarding whistler electron loss processes

It has been reported that during the outbound (nightside) portion of the Voyager 2 encounter with the Uranian magnetosphere, intense whistler mode emissions were observed near the magnetic equator (lambda(sub m) approx. 16 deg) and at L shell values between approx. 5.5 and approx. 9 R(sub U). Comprehensive calculations of whistler-driven pitch angle diffusion, in previous work, have yielded strong diffusion electron lifetimes of approx. 1 hour for 20 to 40 keV electrons. In this paper we report on an unusual and sharply defined charged particle feature that: (1) involved electrons between 22 and 35 keV, (2) was observed during the time period of the intense whistler mode observations, (3) was aligned very accurately and sharply with the minimum L shell position (L approx. 7.5) of the satellite Ariel, and (4) has an appearance that suggests that electrons were removed only at and beyond Ariel's minimum-L. On the basis of our conclusion that the signature was caused by electron interactions with either Ariel or materials distributed along Ariel's orbit, the signature could not have been generated for at least 10 hours prior to its observation. Thus the calculated whistler loss times are in apparent conflict with the signature observation. A scenario of events is proposed to explain the data that involves substormlike electron acceleration on the Uranian nightside and a subsequent sculpting of the electron spatial distributions via interactions with Ariel or materials distributed along Ariel's orbit. The possibility exists that the accurate alignment of the sharp electron feature with Ariel's minimum-L, and the absorptionlike character of the feature, are accidental, and that the feature is caused by dynamical processes (e.g., substorms). In this case the dynamical processes must be quite dissimilar to those occurring in the Earth's magnetosphere.

Mauk, B. H.↗

DOE OSTI2024

Simulations of vertical displacement oscillatory modes and global Alfvén Eigenmodes in JET geometry

Vertical Displacement Oscillatory Modes (VDOM), with frequency in the Alfvén range, are natural modes of oscillation of magnetically confined laboratory plasmas with elongated cross-section. These axisymmetric modes arise from the interaction between the plasma current, which is in equilibrium with currents flowing in external coils, and perturbed currents induced on a nearby conducting wall. The restoring force exerted by these perturbed currents on the vertical motion of the plasma column leads to its oscillatory behavior. An analytic model for VDOM was proposed based on an idealized 'straight tokamak' equilibrium with uniform equilibrium current density. This article introduces the first numerical simulations of VDOM in a realistic JET tokamak configuration, using the extended-MHD code NIMROD and drawing comparisons with Global Alfvén Eigenmodes (GAE). The results show qualitative agreement with analytic predictions regarding mode frequency and radial structure, supporting the identification of VDOM as a fundamental oscillation mode in tokamak plasmas. VDOM and GAE are modeled in a representative JET discharge, where axisymmetric perturbations with toroidal mode number n = 0 driven unstable by fast ions were observed. The two modes are examined separately using a forced oscillator within the NIMROD code, which enables a comparison of their characteristics and helps identify the experimentally observed mode possibly as a GAE.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Terminal Hydride Species in [FeFe]‐Hydrogenases Are Vibrationally Coupled to the Active Site Environment

Abstract A combination of nuclear resonance vibrational spectroscopy (NRVS), FTIR spectroscopy, and DFT calculations was used to observe and characterize Fe−H/D bending modes in Cr HydA1 [FeFe]‐hydrogenase Cys‐to‐Ser variant C169S. Mutagenesis of cysteine to serine at position 169 changes the functional group adjacent to the H‐cluster from a ‐SH to ‐OH, thus altering the proton transfer pathway. The catalytic activity of C169S is significantly reduced compared to that of native Cr HydA1, presumably owing to less efficient proton transfer to the H‐cluster. This mutation enabled effective capture of a hydride/deuteride intermediate and facilitated direct detection of the Fe−H/D normal modes. We observed a significant shift to higher frequency in an Fe−H bending mode of the C169S variant, as compared to previous findings with reconstituted native and oxadithiolate (ODT)‐substituted Cr HydA1. On the basis of DFT calculations, we propose that this shift is caused by the stronger interaction of the ‐OH group of C169S with the bridgehead ‐NH‐ moiety of the active site, as compared to that of the ‐SH group of C169 in the native enzyme.

Pham, Cindy C.↗

DOE OSTI2021

Insights into the Structure–Activity Relationship in Aerobic Alcohol Oxidation over a Metal–Organic-Framework-Supported Molybdenum(VI) Catalyst

The understanding of structure–activity relationships at the atomic level has played a profound role in heterogeneous catalysis, providing valuable insights into designing suitable heterogeneous catalysts. However, uncovering the detailed roles of how such active species’ structures affect their catalytic performance remains a challenge owing to the lack of direct structural information on a specific active species. Herein, we deposited molybdenum(VI), an active species in oxidation reactions, on the Zr 6 node of a mesoporous zirconium-based metal–organic framework (MOF) NU-1200, using solvothermal deposition in MOFs (SIM). Due to the high crystallinity of the NU-1200 support, the precise structure of the resulting molybdenum catalyst, Mo-NU-1200, was characterized through single-crystal X-ray diffraction (SCXRD). Two distinct anchoring modes of the molybdenum species were observed: one mode (Mo1), displaying an octahedral geometry, coordinated to the node through one terminal oxygen atom and the other mode (Mo2) coordinated to two adjacent Zr 6 node oxygen atoms in a tetrahedral geometry. To investigate the role of base in the catalytic activity of these Mo centers, we assessed the activity of Mo-NU-1200 for the aerobic oxidation of 4-methoxybenzyl alcohol as a model reaction. The results revealed that Mo-NU-1200 exhibited remarkably higher catalytic reactivity under base-free conditions, while the presence of base inhibited the catalytic reactivity of this species. SCXRD studies revealed that the molybdenum binding motifs (structures of the supported metal on the Zr 6 node in the MOF) changed over the course of the reactions. Following the oxidation without base, both pristine coordination modes (Mo1 and Mo2) evolved into a new coordination mode (Mo3), in which the molybdenum atom coordinated to two adjacent oxygen atoms from the Zr 6 node in an octahedral geometry, while in the presence of base, the pristine Mo1 coordination mode evolved entirely into the pristine Mo2. Here, this study demonstrates the direct observation of an active species’ structural evolution from metal installation to subsequent catalytic reaction. As a result, these subtle structural changes in catalyst binding motifs led to distinct differences in catalytic activities, providing a compelling strategy for elucidating structure–activity relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Comparative H-mode density limit studies in JET and AUG

Identification of the mechanisms for the H-mode density limit in machines with fully metallic walls, and their scaling to future devices is essential to find for these machines the optimal operational boundaries with the highest attainable density and confinement. Systematic investigations of H-mode density limit plasmas in experiments with deuterium external gas fuelling have been performed on machines with fully metallic walls, JET and AUG and results have been compared with one another. Basically, the operation phases are identical for both tokamaks: the stable H-mode phase, degrading H-mode phase, breakdown of the H-mode with energy confinement deterioration usually accompanied by a dithering cycling phase, followed by the l-mode phase. The observed H-mode density limit on both machines is found close to the Greenwald limit (n/n GW = 0.8–1.1 in the observed magnetic configurations). The similar behavior of the radiation on both tokamaks demonstrates that the density limit (DL) is neither related to additional energy losses from the confined region by radiation, nor to an inward collapse of the hot discharge core induced by overcooling of the plasma periphery by radiation. It was observed on both machines that detachment, as well as the X-point MARFE itself, does not trigger a transition in the confinement regime and thus does not present a limit on the plasma density. It is the plasma confinement, most likely determined by edge parameters, which is ultimately responsible for the transition from H- to l-mode. The measured Greenwald fractions are found to be consistent with the predictions from different theoretical models, based on MHD instability theory in the near-SOL.

36 MATERIALS SCIENCE↗

NASA NTRS2010

An Experimental Investigation of Silicone-to-Metal Bond Strength in Composite Space Docking System Seals

The National Aeronautics and Space Administration (NASA) is currently developing a new universal docking mechanism for future space exploration missions called the Low Impact Docking System (LIDS). A candidate LIDS main interface seal design is a composite assembly of silicone elastomer seals vacuum molded into grooves in an electroless nickel plated aluminum retainer. The strength of the silicone-tometal bond is a critical consideration for the new system, especially due to the presence of small areas of disbond created during the molding process. In the work presented herein, seal-to-retainer bonds of subscale seal specimens with different sizes of intentional disbond were destructively tensile tested. Nominal specimens without intentional disbonds were also tested. Tension was applied either uniformly on the entire seal circumference or locally in one short circumferential length. Bond failure due to uniform tension produced a wide scatter of observable failure modes and measured load-displacement behaviors. Although the preferable failure mode for the seal-to-retainer bond is cohesive failure of the elastomer material, the dominant observed failure mode under the uniform loading condition was found to be the less desirable adhesive failure of the bond in question. The uniform tension case results did not show a correlation between disbond size and bond strength. Localized tension was found to produce failure either as immediate tearing of the elastomer material outside the bond region or as complete peel-out of the seal in one piece. The obtained results represent a valuable benchmark for comparison in the future between adhesion loads under various separation conditions and composite seal bond strength.

Gaier, James R.↗

NASA NTRS1983

Cyclotron maser emission of auroral Z mode radiation

Results are presented suggesting that loss cone driven cyclotron maser emission by upgoing electrons, closely analogous to auroral kilometric radiation (AKR), may be the mechanism behind the observed Z mode radiation. With this hypothesis, the lack of a strong correlation between the Z mode radiation and AKR is not surprising; the ray paths for the X mode and the Z mode are markedly different, with the former directed upward and the latter downward. In addition, it is expected that the generation of the Z mode will be favored only in regions where the ratio of the plasma frequency to the electron cyclotron frequency is greater than or approximately equal to 0.3, that is, where the X mode radiation is suppressed. If the fraction of the radiation generated that crosses the cyclotron layer is large, then the argument in favor of the loss cone driven cyclotron maser as the source of the observed Z mode radiation is a strong one. The spatial growth rates are fairly large in comparison with those for the X mode, and there seems to be little doubt that Z mode radiation should be generated under conditions that differ only slightly from those for the generation of X mode radiation in AKR.

Melrose, D. B.↗

NASA NTRS1983

Ordinary mode auroral kilometric radiation, with harmonics, observed by ISIS 1

Topside-sounder receiver observations by ISIS 1 that reveal examples of o-mode auroral kilometric radiation (AKR) are presented. They correspond to locations outside of the low density source region of intense AKR x-mode emission. The propagation modes are identified by comparing the natural radiation wave cutoffs with the local resonant and wave cutoff phenomena stimulated by the sounder transmitter. The o-mode AKR is the dominant emission in these regions of relatively high electron density, but it is considerably weaker than the intense x-mode AKR observed to emanate from low density cavities above the auroral regions. In addition to the fundamental o-mode, 2nd and 3rd harmonic bands of radiation have also been detected. Harmonics associated with these o-mode AKR are less intense than the harmonics associated with x-mode AKR. It is difficult to explain the variety of harmonic AKR observations (x as well as o-mode) based on present AKR theories.

Benson, R. F.↗

NASA NTRS1984

Ordinary mode auroral kilometric radiation, with harmonics, observed by ISIS 1

Benson, R. F.↗

DOE OSTI2016

Analytical and numerical treatment of resistive drift instability in a plasma slab

An analytic approach combining the effect of equilibrium diamagnetic flows and the finite ionsound gyroradius associated with electron−ion decoupling and kinetic Alfvén wave dispersion is derived to study resistive drift instabilities in a plasma slab. Linear numerical computations using the NIMROD code are performed with cold ions and hot electrons in a plasma slab with a doubly periodic box bounded by two perfectly conducting walls. A linearly unstable resistive drift mode is observed in computations with a growth rate that is consistent with the analytic dispersion relation. The resistive drift mode is expected to be suppressed by magnetic shear in unbounded domains, but the mode is observed in numerical computations with and without magnetic shear. In the slab model, the finite slab thickness and the perfectly conducting boundary conditions are likely to account for the lack of suppression.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Symmetry-mode analysis for intuitive observation of structure-property relationships in the lead-free antiferroelectric (1-x)AgNbO 3 -xLiTaO 3

Functional materials are of critical importance to electronic and smart devices. A deep understanding of the structure–property relationship is essential for designing new materials. In this work, instead of utilizing conventional atomic coordinates, a symmetry-mode approach is successfully used to conduct structure refinement of the neutron powder diffraction data of (1-x)AgNbO3–xLiTaO3 (0 ≤ x ≤ 0.09) ceramics. This provides rich structural information that not only clarifies the controversial symmetry assigned to pure AgNbO3 but also explains well the detailed structural evolution of (1-x)AgNbO3–xLiTaO3 (0 ≤ x ≤ 0.09) ceramics, and builds a comprehensive and straightforward relationship between structural distortion and electrical properties. It is concluded that there are four relatively large-amplitude major modes that dominate the distorted Pmc21 structure of pure AgNbO3, namely a Λ3 antiferroelectric mode, a T4+ a-a-c0 octahedral tilting mode, an H2 a0a0c+/a0a0c- octahedral tilting mode and a Γ4- ferroelectric mode. The H2 and Λ3 modes become progressively inactive with increasing x and their destabilization is the driving force behind the composition-driven phase transition between the Pmc21 and R3c phases. This structural variation is consistent with the trend observed in the measured temperature-dependent dielectric properties and polarization–electric field (P-E) hysteresis loops. The mode crystallography applied in this study provides a strategy for optimizing related properties by tuning the amplitudes of the corresponding modes in these novel AgNbO3-based (anti)ferroelectric materials.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Efficient Measurement-Driven Eigenenergy Estimation with Classical Shadows

Quantum algorithms exploiting real-time evolution under a target Hamiltonian have demonstrated remarkable efficiency in extracting key spectral information. However, the broader potential of these methods, particularly beyond ground-state calculations, is underexplored. In this work, we introduce the framework of multiobservable dynamic mode decomposition (MODMD), which combines the observable dynamic mode decomposition (DMD), a measurement-driven eigensolver tailored for near-term implementation, with classical shadow tomography. MODMD leverages random scrambling in the classical shadow technique to construct, with exponentially reduced resource requirements, a signal subspace that encodes rich spectral information. Notably, we replace typical Hadamard-test circuits with a protocol designed to predict low-rank observables, thereby broadening the use of classical shadow tomography for predicting many low-rank observables. We establish theoretical guarantees on the spectral approximation from MODMD, taking into account distinct sources of error. In the ideal case, we prove that the spectral error scales as exp (−Δ⁢𝐸⁢𝑡 max ), where Δ⁢𝐸 is the Hamiltonian spectral gap and 𝑡 max is the maximal simulation time. This analysis provides a rigorous justification of the rapid convergence observed across simulations. To demonstrate the utility of our framework, we consider its application to fundamental tasks, such as determining the low-lying, i.e., ground or excited, energies of representative many-body systems. Our work paves the path for efficient designs of measurement-driven algorithms on near-term and early fault-tolerant quantum devices.

quantum algorithms & computation↗