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At least 721 records · Page 40

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DOE OSTI2020

Plasma and trap-based techniques for science with antimatter

Positrons (i.e., antielectrons) find use in a wide variety of applications, and antiprotons are required for the formation and study of antihydrogen. Available sources of these antiparticles are relatively weak. To optimize their use, most applications require that the antiparticles be accumulated into carefully prepared plasmas. We present an overview of the techniques that have been developed to efficiently accumulate low energy antiparticles and create, in particular, tailored antiparticle plasmas. Techniques are also described to create tailored antiparticle beams. Many of these techniques are based on methods first developed by the nonneutral plasma community using electron plasmas for increased data rate. They have enabled the creation and trapping of antihydrogen, have been critical to studies of positron and positronium interactions with matter, including advanced techniques to characterize materials and material surfaces, and have led to the creation and study of the positronium molecule. Rather than attempting to be comprehensive, we focus on techniques that have proven most useful, applications where there has been significant, recent progress, and areas that hold promise for future advances. Examples of the latter include the ever more precise comparisons of the properties of antihydrogen and hydrogen, tests of gravity using antihydrogen and positronium atoms, and efforts to create and study phases of the many-electron, many-positron system.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Collapse of Jahn-Teller phonons in La 1−x Sr x MnO 3 with weak magnetoresistance

Perovskite manganites are quantum materials exhibiting competing interactions inducing colossal magnetoresistance (CMR). The prevailing theory of CMR highlights the essential role of electron-phonon coupling (EPC), but mounting evidence suggests the underlying mechanism is more complicated. Here, we investigate phonons and spin-phonon coupling in ferromagnetic CMR manganites La 1−x Sr x MnO 3 (x=0.2,0.3) with relatively small CMR associated with melting of the magnetic order above room temperature. High-resolution neutron scattering experiments combined with density functional theory (DFT) show that the low-temperature ferromagnetic phase is conventional: neutron scattering from phonons agrees with DFT predictions and magnons follow sinusoidal dispersions. Fluctuating magnetic moments and low-energy phonons remain conventional in the high-temperature paramagnetic phase, indicating the Mn and La/Sr sublattices are not strongly perturbed by melting of ferromagnetism. In contrast, the Jahn–Teller-active optical oxygen vibrations collapse entirely above the Curie temperature, despite low CMR in these compositions, with some of the lost spectral weight reappearing as quasielastic scattering. We attribute this highly anomalous behavior to giant EPC in the charge and/or orbital channel. It drives cooperative diffusive motion of quasistatic carrier-trapping oxygen sublattice distortions once ferromagnetism disappears. We hypothesize the magnitude of magnetoresistance correlates with the rate of diffusion rather than with the strength of Jahn–Teller EPC.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Helium partitioning to the core-shelled Ta nanoclusters in nanocrystalline Cu-Ta alloy

In this work, a nanocrystalline (NC) Cu-10at.%Ta alloy is irradiated with helium at different temperatures to assess the stability and effectiveness of Ta nanoclusters in trapping helium and suppressing swelling. Advanced microstructural characterization of the room-temperature irradiated specimens indicated the presence of small He-bubbles (∼1-2 nm) at the peak damage depth mainly at the core and along the interface of Ta nanoclusters with Cu matrix. Few bubbles were found along grain boundaries, with much smaller bubbles homogenously distributed within the copper lattice. High-temperature irradiation exhibited bubbles of ∼3-5 nm, which were primarily associated with nanoclusters as compared to other locations, with no observed faceting of the bubbles. In conclusion, atom probe analysis confirmed helium partitioning to the Ta nanoclusters indicating the effective entrapment of these He atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Effect of niobium doping on excitonic dynamics in MoSe 2

Abstract Transition metal dichalcogenides (TMDs) have emerged as attractive two-dimensional semiconductors for future electronic and optoelectronic applications. Their charge transport properties, such as conductivity and the type of charge carriers, can be effectively controlled by substitutional doping of the transition metal atoms. However, the effects of doping on the excitonic properties, particularly their dynamical properties, have been less studied. Using Nb-doped MoSe 2 as a case study, we experimentally investigate the effect of doping on excitonic dynamics in TMDs. Transient absorption measurements are used to directly compare the dynamical properties of excitons in Nb-doped MoSe 2 across monolayer, bilayer, and bulk flakes with their undoped counterparts. The exciton lifetimes in Nb-doped flakes are significantly shorter than those in their undoped counterparts. This effect is attributed to the trapping of excitons in defect states introduced by Nb impurities. These results reveal an important consequence of Nb doping on excitonic dynamics in TMDs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Transition Metal Dichalcogenides: Making Atomic‐Level Magnetism Tunable with Light at Room Temperature

Abstract The capacity to manipulate magnetization in 2D dilute magnetic semiconductors (2D‐DMSs) using light, specifically in magnetically doped transition metal dichalcogenide (TMD) monolayers ( M ‐doped TX 2 , where M = V, Fe, and Cr; T = W, Mo; X = S, Se, and Te), may lead to innovative applications in spintronics, spin‐caloritronics, valleytronics, and quantum computation. This Perspective paper explores the mediation of magnetization by light under ambient conditions in 2D‐TMD DMSs and heterostructures. By combining magneto‐LC resonance (MLCR) experiments with density functional theory (DFT) calculations, we show that the magnetization can be enhanced using light in V‐doped TMD monolayers (e.g., V‐WS 2 , V‐WSe 2 ). This phenomenon is attributed to excess holes in the conduction and valence bands, and carriers trapped in magnetic doping states, mediating the magnetization of the semiconducting layer. In 2D‐TMD heterostructures (VSe 2 /WS 2 , VSe 2 /MoS 2 ), the significance of proximity, charge‐transfer, and confinement effects in amplifying light‐mediated magnetism is demonstrated. We attributed this to photon absorption at the TMD layer that generates electron–hole pairs mediating the magnetization of the heterostructure. These findings will encourage further research in the field of 2D magnetism and establish a novel design of 2D‐TMDs and heterostructures with optically tunable magnetic functionalities, paving the way for next‐generation magneto‐optic nanodevices.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Characterization of light-induced potentials in the strong-field dissociation of O 2 +

In this work, we investigate theoretically the imprints of light-induced potentials (LIPs) on the dissociation dynamics of O 2 + molecular ions, as observable in angle-resolved fragment kinetic-energy-release (KER) spectra. Following the vibrational and rotational dynamics of the initial pump-laser-excited cationic nuclear wave packet, while accounting for the dipole coupling between the O 2 + ( a 4 Π u ) and O 2 + ( f 4 Π g ) electronic states in 800-nm 40-fs probe-laser pulses with peak intensities between 10 13 and 10 14 W / cm 2 , we calculate angle-resolved KER spectra which reveal characteristic energy- and angle-dependent fringe structures. These fringes shift downward in energy as the molecular alignment angle θ relative to the probe-pulse polarization direction increases from 0 to π / 2 . The angle-dependent shifts in the KER fringes increase for larger probe-pulse peak intensities and follow the angle and light-wave-intensity dependence of the vibrational spectrum in the associated Floquet bond-hardening well, which is a manifestation of transient O 2 + nuclear-probability trapping in the LIP during dissociation. By examining the rovibrational dynamics of the dissociating molecular cation near the light-induced conical intersection (LICI) in the cationic LIP surface at θ = π / 2 , we identify related angle-dependent structures in the KER spectra, suggesting a means for assessing the significance of LICIs in molecular dissociation pathways.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2006

Miniaturized Mercury Ion Clock for Ultrastable Deep Space Applications

We have recently completed a prototype ion-clock physics package based on Hg ions shuttled between a quadrupole and a 16-pole rf trap. With this architecture we have demonstrated short-term stability ~2-3x10-13 at 1 second, averaging to 10-15 at 1 day. This development shows that H-maser quality stabilities can be produced in a small clock package, comparable in size to an ultra-stable quartz oscillator required for holding 1-2x10-13 at 1 second. This performance was obtained in a sealed vacuum configuration where only a getter pump was used to maintain vacuum. The vacuum tube containing the traps has now been under sealed vacuum conditions for nearly 1.5 years with no measurable degradation of ion trapping lifetimes or clock short-term performance. Because the tube is sealed, the Hg source and Neon buffer gas are held indefinitely, for the life of the tube. There is no consumption of Hg in this system unlike in a Cs beam tube where lifetime is often limited by Cs depletion.

mercury ion clocks↗

NASA NTRS2003

Stabilized Fiber-Optic Distribution of Reference Frequency

An optoelectronic system distributes a reference signal of low noise and highly stabilized phase and frequency (100 MHz) from an atomic frequency standard to a remote facility at a distance up to tens of kilometers. The reference signal is transmitted to the remote station as amplitude modulation of an optical carrier signal propagating in an optical fiber. The stabilization scheme implemented in this system is intended particularly to suppress phase and frequency fluctuations caused by vibrations and by expansion and contraction of the optical fiber and other components in diurnal and seasonal heating and cooling cycles. The system (see figure) comprises several subsystems, the main one being (1) a hydrogen-maser or linear-ion-trap frequency standard in an environmentally controlled room in a signal-processing center (SPC), (2) a stabilized fiber-optic distribution assembly (SFODA), (3) a compensated sapphire oscillator (CSO) in an environmentally controlled room in the remote facility, (4) thermally stabilized distribution amplifiers and cabling from the environmentally controlled room to end users, and (5) performance- measuring equipment.

Calhoun, Malcolm↗

DOE OSTI2026

Mutation of active site glutamate in serine hydroxymethyltransferase allows trapping a reactive intermediate: a combined neutron and X-ray crystallography study

Serine hydroxymethyltransferase (SHMT) is a pyridoxal-5′-phosphate (PLP) dependent enzyme that catalyzes a chemical transformation essential for the one-carbon (1C) metabolism. SHMT reversibly converts L-Ser into Gly and transfers a 1C unit to tetrahydrofolate (THF) to give 5,10-methylene-THF (5,10-MTHF). 5,10-MTHF, a 1C-unit donor, plays a crucial role in the downstream biomolecular syntheses required for the cell homeostasis and proliferation. SHMT is a prominent target for the drug discovery to battle bacterial and parasitic infections, and to treat various types of cancer. SHMT-catalyzed chemistry is governed by the general acid-base catalysis. Knowledge of the catalytic mechanism can aid drug design but can only be achieved when the atomic details of each reaction step are mapped, including accurate determination of hydrogen atom positions. Here we utilized the inactive E53Q mutant of Thermus thermophilus ( Tth ) SHMT to directly determine protonation states with room-temperature neutron crystallography and to capture a reactive intermediate containing the PLP-L-Ser external aldimine and THF in the enzyme active site. We observed protonation of the Schiff base nitrogen (N SB ) in the PLP internal aldimine but no change in the protonation states of other ionizable PLP groups and active site residues compared to wild-type Tth SHMT. X-ray structural analysis of the ternary intermediate complex E53Q-Ser-THF that eluded previous structural characterization shows the strategic positioning of the E53Q side chain in close proximity to the external aldimine and THF and reinforces the proposed role for E53 as the driver of proton transfer events along the reaction pathway.

Drago, Victoria N. [Oak Ridge National Laboratory ↗

DOE OSTI2024

Spontaneous exciton dissociation in transition metal dichalcogenide monolayers

Since the seminal work on MoS 2 , photoexcitation in atomically thin transition metal dichalcogenides (TMDCs) has been assumed to result in excitons, with binding energies order of magnitude larger than thermal energy at room temperature. Here, we reexamine this foundational assumption and show that photoexcitation of TMDC monolayers can result in a substantial population of free charges. Performing ultrafast terahertz spectroscopy on large-area, single-crystal TMDC monolayers, we find that up to ~10% of excitons spontaneously dissociate into charge carriers with lifetimes exceeding 0.2 ns. Scanning tunneling microscopy reveals that photocarrier generation is intimately related to mid-gap defects, likely via trap-mediated Auger scattering. Only in state-of-the-art quality monolayers, with mid-gap trap densities as low as 10 9 cm –2 , does intrinsic exciton physics start to dominate the terahertz response. Our findings reveal the necessity of knowing the defect density in understanding photophysics of TMDCs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Transition energy measurements of the X-ray lines of neon-like europium

Here, we report the measurements of the n = 3 → n = 2 L-shell X-ray transitions of neon-like Eu 53+ . These include all seven allowed electric dipole (E1) transitions, five electric quadrupole (E2) transitions, and one magnetic quadrupole (M2) transition. The measurements were carried out at the EBIT-I electron beam ion trap facility at Livermore using an X-ray calorimeter. The measured values agree with many-body perturbation theory calculations within the experimental uncertainties. This includes the transitions that involve a 2s electron and that are, therefore, strongly affected by quantum electrodynamical effects.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Electron Transfer Theory Elucidates the Hidden Role Played by Triethylamine and Triethanolamine during Photocatalysis

Triethylamine (TEA) and triethanolamine (TEOA) are renowned, in part, for their ability to reductively quench excited states by outer-sphere electron transfer with vast and still growing applications as sacrificial electron donors for photocatalytic systems. Upon amine oxidation, the resulting TEA •+ and TEOA •+ radical cations undergo proton transfer (or hydrogen atom transfer), resulting in the formation of a chemical reductant that has an α-carbon centered radical adjacent to the nitrogen center (TEA • and TEOA • ). In this contribution, we have electrochemically and spectroscopically characterized a set of electron acceptors which, upon accepting an electron, are a series of photocatalysts, [ReCl(R 1 R 2 -bpy)(CO) 3 ] •– , where R 1 and R 2 are electron-donating and electron-withdrawing groups in the 4,4′- and 5,5′-positions on the bipyridyl ligand. Here, we substantiated the formation of the electron donors, TE(O)A • , by spin trapping electron paramagnetic resonance spectroscopy, where TE(O)A • reacts with 2,4,6-tri-tert-butylnitrosobenzene to generate N-centered and O-centered radical adducts. Having established the chemical behaviors of the electron acceptors and donors individually, the electron transfer rate constants were determined across a 1.43 V range in driving force. The redox potential of TEA • was benchmarked to within ±80 mV on an absolute scale in V vs Fc + /Fc in CH 3 CN by using an empirical rate vs free-energy correlation, electron transfer theory, and density functional theory calculations. The equilibrium potentials for TEA • and TEOA • were determined to be −1.98 V and −1.76 V, respectively. Based on the kinetic and thermochemical analysis presented for TEA • and TEOA • , these transient radicals can be broadly considered strong homogeneous chemical reductants within the wider context of photoredox potentials. Thus, this work clarifies a frequently unnoticed secondary function for these sacrificial electron donors during photocatalysis and rationalizes the possibility of a one-photon/two-electron conversion process that is dependent on the free-energy exchange between TE(O)A • and photocatalysts.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2025

Electron temperature gradient instability and transport analysis in NSTX and NSTX-U plasmas

Extensive linear and nonlinear simulations to study electron temperature gradient (ETG) stability and thermal transport in National Spherical Torus Experiment (NSTX) and NSTX-U plasmas were performed using the fully electromagnetic gyrokinetic code CGYRO. Linear simulations were performed to determine ETG thresholds in different discharges, showing that ETG modes in spherical tokamaks can present different scalings compared to conventional aspect-ratio tokamaks. Nonlinear gyrokinetic simulations were conducted for selected cases to calculate electron thermal transport and compare to experimental values. Results are also compared with those of ETG modes in the multi-mode model and the Trapped-Gyro-Landau-Fluid reduced model codes, to better understand their applicability in spherical tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2008

Compact Microwave Mercury Ion Clock for Space Applications

We have recently completed a breadboard ion-clock physics package based on Hg ions shuttled between a quadrupole and a 16-pole rf trap. With this architecture we have demonstrated short-term stability approximately 1 - 2 x 10(exp -13) at 1 second, averaging to 10(exp -15) at 1 day. This development shows that H-maser quality stabilities can be produced in a small clock package, comparable in size to an ultra-stable quartz oscillator required for holding 1 - 2 x 10(exp -13) at 1 second. This performance was obtained in a sealed vacuum configuration where only a getter pump was used to maintain vacuum. The vacuum tube containing the traps has now been under sealed vacuum conditions for nearly three years with no measurable degradation of ion trapping lifetimes or clock short-term performance. We have fabricated the vacuum tube, ion trap and UV windows from materials that will allow an approximately 400 C bake-out to prepare for tube seal-off. This approach to the vacuum follows the methods used in flight vacuum tube electronics, such as flight TWTA's where tube operation lifetime and shelf life of up to 15 years is achieved.

Atomic Clock↗

NASA NTRSDate not supplied

How Auroral Electron Precipitations Contribute to the Formation of Electron Heat Fluxes to the Ionosphere?

Electron heat fluxes (also called electron thermal fluxes) in the ionosphere are carried by thermal electrons whose energy is below a few eV. Electron heat fluxes greatly impact on electron temperature, which is a fundamental parameter in the ionospheric dynamics. At the high latitude in the auroral regions electron heat flux is originated dominantly from the magnetosphere through high-energy electron energy fluxes. High-energy electron fluxes in the diffuse auroral region can undergo multiple backscatters between the magnetically conjugated regions of both hemispheres, and different kind of wave-particle interactions along the magnetic field line. High-energy electron fluxes in discrete auroral region can be trapped below the auroral acceleration region and can also undergo backscatter and multiple reflection. These processes, in turn, amplify super-thermal electrons (<~500-600 eV) that dominantly form electron heat fluxes through Coulomb collision between thermal electrons. Such electron heat fluxes play an important role to determine electron temperature profile in the ionosphere, which is one of the key parameters that controls the ionospheric dynamics. Thus, it is necessary to include electron heat flux as a topside energy input in all global ionospheric models. We demonstrate all above results based on Superthermal Electron Transport (STET), Superthermal Proton, Electron and Atomic Hydrogen tRansport in the Ionosphere and Thermosphere (SPEAH-RIT), and Comprehensive Inner Magnetosphere and Ionospheres (CIMI) codes developed at NASA Goddard Space Flight Center.

George V. Khazanov↗

DOE OSTI2020

Oxygen Affinity: The Missing Link Enabling Prediction of Proton Conductivities in Doped Barium Zirconates

Proton-conducting oxides, specifically doped barium zirconates, have garnered much attention as electrolytes for solid-state electrochemical devices operable at intermediate temperatures (400–600 °C). In chemical terms, hydration energy, E hyd , and proton–dopant association energy, E as , are two key parameters that determine whether an oxide exhibits fast proton conduction, but to date ab initio studies have for the most part studied each parameter separately, with no clear correlation with proton conductivity identified in either case. Here, we demonstrate that the oxygen affinity, E O.dopant , defined as the energy released when an oxide ion enters an oxygen vacancy close to a dopant atom, is the missing link between these two parameters and correlates well with experimental proton conductivities in doped barium zirconates. Ab initio calculations of point defects and their complexes in Sc-, In-, Lu-, Er-, Y-, Gd-, and Eu-doped barium zirconates are used to determine E hyd , E as , E O.dopant , and the hydrogen affinity, E H.host , of each system. These four energy terms are related by E hyd = E O.dopant + 2E H.host + 2E as . Complementary impedance spectroscopy measurements reveal that the stronger the calculated oxygen affinity of a system, the higher the proton conductivity at 350 °C. Although the proton trapping site is also an important factor, the results show that oxygen affinity is an excellent predictor of proton conductivity in these materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Effect of thermochemical treatments on laser-induced luminescence spectra from strontium titanate: comparison with swift ion-beam irradiation experiments

Results recently reported on the effect of thermochemical treatments on the (He-Cd) laser-excited emission spectra of strontium titanate (STO) are re-analyzed here and compared with results obtained under ion-beam irradiation. Contributing bands centered at 2.4 eV and 2.8 eV, which appear under laser excitation, present intensities dependent upon previous thermal treatments in oxidizing (O 2 ) or reducing atmosphere (H 2 ). As a key result, the emission band centered at 2.8 eV is clearly enhanced in samples exposed to a reducing atmosphere. From a comparison with the ionoluminescence data, it is concluded that the laser-excited experiments can be rationalized within a framework developed from ion-beam excitation studies. In particular, the band at 2.8 eV, sometimes attributed to oxygen vacancies, behaves as expected for optical transitions from conduction-band (CB) states to the ground state level of the self-trapped exciton center. The band at 2.0 eV reported in ion-beam irradiated STO, and attributed to oxygen vacancies, is not observed in laser-excited crystals. As a consequence of our analysis, a consistent scheme of electronic energy levels and optical transitions can now be reliably offered for strontium titanate.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Effects of Plasma Etching on Dopant Compensation between p- and n-Type Poly-Si Fingers in Passivated Interdigitated Back Contact Solar Cells

Efficiencies surpassing 26% have been achieved for single-junction Si solar cells based on the interdigitated back contact (IBC) architecture. However, the possibility of lateral shunting between the doped fingers has limited industrial adoption thus far. To avoid this possibility of shunt, complicated patterning techniques of the doped rear fingers have been developed, but spreading can still occur through multiple pathways during cell processing. Patterning can be simplified by using masked plasma-enhanced chemical vapor deposition (PECVD), but spreading during deposition will also lead to contamination of the isolation region between doped fingers. We significantly reduce the effect of this spreading through a short, gentle plasma etching step, which enables a trap-assisted compensation mechanism to take effect more easily than without the plasma etch. These two effects combined allow for the use of a simple patterning technique while still maintaining a highly resistive region between the doped fingers, and will reduce the complexity of IBC cell fabrication overall.

atom probe↗