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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Exploring the origin of the distance bimodality of stars in the periphery of the Small Magellanic Cloud with APOGEE and Gaia

ABSTRACT The Magellanic Cloud system represents a unique laboratory for study of both interacting dwarf galaxies and the ongoing process of the formation of the Milky Way and its halo. We focus on one aspect of this complex, three-body interaction – the dynamical perturbation of the Small Magellanic Cloud (SMC) by the Large Magellanic Cloud (LMC), and specifically potential tidal effects on the SMC’s eastern side. Using Gaia astrometry and the precise radial velocities (RVs) and multielement chemical abundances from Apache Point Observatory Galactic Evolution Experiment (APOGEE-2) Data Release 17, we explore the well-known distance bimodality on the eastern side of the SMC. Through estimated stellar distances, proper motions, and RVs, we characterize the kinematics of the two populations in the bimodality and compare their properties with those of SMC populations elsewhere. Moreover, while all regions explored by APOGEE seem to show a single chemical enrichment history, the metallicity distribution function (MDF), of the ‘far’ stars on the eastern periphery of the SMC is found to resemble that for the more metal-poor fields of the western periphery, whereas the MDF for the ‘near’ stars on the eastern periphery resembles that for stars in the SMC Centre. The closer eastern periphery stars also show RVs (corrected for SMC rotation and bulk motion) that are, on average, approaching us relative to all other SMC populations sampled. We interpret these trends as evidence that the near stars on the eastern side of the SMC represent material pulled out of the central SMC as part of its tidal interaction with the LMC.

Almeida, Andres (ORCID:0009000007332479)↗
DOE OSTI2021

The metabolic origins of non-photorespiratory CO 2 release during photosynthesis: a metabolic flux analysis

Respiration in the light (R L ) releases CO 2 in photosynthesizing leaves and is a phenomenon that occurs independently from photorespiration. Since R L lowers net carbon fixation, understanding R L could help improve plant carbon-use efficiency and models of crop photosynthesis. Although R L was identified more than 75 years ago, its biochemical mechanisms remain unclear. To identify reactions contributing to R L , we mapped metabolic fluxes in photosynthesizing source leaves of the oilseed crop and model plant camelina (Camelina sativa). We performed a flux analysis using isotopic labeling patterns of central metabolites during 13 CO 2 labeling time course, gas exchange, and carbohydrate production rate experiments. To quantify the contributions of multiple potential CO 2 sources with statistical and biological confidence, we increased the number of metabolites measured and reduced biological and technical heterogeneity by using single mature source leaves and quickly quenching metabolism by directly injecting liquid N 2 ; we then compared the goodness-of-fit between these data and data from models with alternative metabolic network structures and constraints. Our analysis predicted that R L releases 5.2 μmol CO2 g –1 FW h –1 of CO 2 , which is relatively consistent with a value of 9.3 μmol CO 2 g –1 FW h –1 measured by CO 2 gas exchange. The results indicated that ≤10% of R L results from TCA cycle reactions, which are widely considered to dominate R L . Further analysis of the results indicated that oxidation of glucose-6-phosphate to pentose phosphate via 6-phosphogluconate (the G6P/OPP shunt) can account for >% of CO 2 released by R L .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Thermodynamic origin of the pressure-induced Invar effect: General criterion and experimental study of Fe 68 ⁢Pd 32

Synchrotron X-ray diffraction measurements were performed on 57 Fe 68 Pd 32 at multiple pressures and two temperatures in a diamond-anvil cell. Between 4 and 11GPa, the thermal expansion was zero or slightly negative. This pressure-induced Invar effect was studied further with 57 Fe nuclear forward scattering and nuclear resonant inelastic X-ray scattering to obtain information on the pressure-induced changes in both the magnetization and the phonon density of states. Magnetic entropy and phonon entropy were obtained from these results, the latter with additional measurements from inelastic neutron scattering to account for the contributions from Pd atoms. The dependencies of these entropies on pressure gave the magnetic and phonon contributions to thermal expansion. These canceled in the region of pressure-induced Invar behavior, even though they individually increased by more than a factor of 2 below the Curie pressure. The behavior of phonons gives evidence for spin-phonon interactions in Fe 68 Pd 32 . A general explanation of the pressure-induced Invar effect is presented, showing that Invar behavior is typically expected at a pressure P* below a magnetic transition at pressure PC. The difference in pressure P C − P* scales with the fractional reduction in magnetic exchange interaction divided by the average Gr¨uneisen parameter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Origin of Intrinsically Low Thermal Conductivity in a Garnet-Type Solid Electrolyte: Linking Lattice and Ionic Dynamics with Thermal Transport

Understanding thermal transport in solid electrolytes is essential for improving the performance, reliability, and safety of all-solid-state batteries. Garnet-type lithium-ion conductors are promising candidates for solid electrolytes, yet their thermal-transport mechanisms remain poorly understood. Here, we connect the lattice and ion dynamics of single-crystal garnet-type Li 6.5 La 3 Zr 1.5 Ta 0.5 O 12 to its intrinsically low thermal conductivity. Our study reveals that the single crystals grown by the floating-zone method exhibit remarkably low glasslike thermal conductivity. Using first-principles calculations and inelastic-neutron-scattering measurements, we identify both the acoustic and numerous optical phonon modes, which stem from the complex crystal structure of the material. Notably, a low-energy optical branch exhibits an avoided crossing with acoustic phonons near 7 meV. These optical modes can enhance the scattering of heat-carrying acoustic phonons and reduce thermal conductivity. Furthermore, the calculated Grüneisen parameters are large, especially for the vibrational modes around 6 meV, indicating strong anharmonicity, with a noticeable contribution from lithium-ion vibrations. A two-channel thermal-transport model is employed to describe the weak temperature dependence of the thermal conductivity, which can be attributed to the substantial contribution of diffuson transport facilitated by the abundance of optical phonons and intrinsic anharmonicity. These results offer valuable insights into the thermal transport in a broad class of ionic conductors of interest for energy conversion and storage applications.

Ab initio calculations↗
DOE OSTI2024

The Origin Symphony: Probing Baryogenesis with Gravitational Waves

Affleck-Dine (AD) baryogenesis is compelling yet challenging to probe because of the high energy physics involved. We demonstrate that this mechanism can be realized generically with low-energy new physics without supersymmetry while producing detectable gravitational waves (GWs) sourced by parametric resonance of a light scalar field. In viable benchmark models, the scalar has a mass of ${\cal O}(0.1-10)$ GeV, yielding GWs with peak frequencies of ${\cal O}(10-100)$ Hz. This study further reveals a new complementarity between upcoming LIGO-frequency GW detectors and laboratory searches across multiple frontiers of particle physics.

Cosmology and Nongalactic Astrophysics (astro-ph.C↗
DOE OSTI2025

Observation and origin of multi-THz quantum beats in superfluorescent emission from argon

We report observation of multi-THz quantum beats in the amplitude of superfluorescence in pure argon gas, using a time delayed 780-nm probe beam that interrogates the relevant population densities. The superfluorescence is induced by three-photon absorption of an ultrashort 260.5-nm laser pulse that creates coherent and coupled populations in multiple closely spaced 3⁢d and 5⁢s Ar levels. Argon pressure and pump laser focusing parameters are seen to modify the frequency of the quantum beats, which is attributed to the absorption of the self-generated, nonresonant third harmonic of the pump from Ar near the zero of the real part of the overlapping linear susceptibilities of the closely spaced 3⁢d and 5⁢s excited states. The self-absorption of the phase-matched THG photons creates a coherent population of atoms which acts like an atomic excited state (3⁢ω-induced state). Furthermore, we have also observed a new two-step superfluorescent cascade that results from the population redistribution enabled by the 780-nm probe pulse between the 3⁢d'[5/2] 3 and the 3⁢ω-induced state and gives rise to a previously unknown transition that emits on 1587 nm.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Unexpected origin of the quantum efficiency reduction in long-wavelength (In,Ga)⁢N light-emitting diodes

Differential carrier lifetime (DCL) measurements were performed on c-plane In 𝑥 ⁢Ga 1−𝑥⁢ N/Ga⁢N single-quantum-well (QW) light-emitting diodes (LEDs) with varying indium-content QWs (x = 13.5%, 16%, 22%), emitting with violet, blue, and green wavelengths. The recombination lifetimes of LEDs were found to increase with increasing indium composition, resulting in increased carrier densities n measured by DCL. Extraction of the A coefficients, which are assumed to not vary with n, and of the effective B(n) and C(n) coefficients of the ABC model of the internal quantum efficiency (IQE) of QWs showed no significant changes in the A coefficient with increasing indium content [In] in the In 𝑥 ⁢Ga 1−𝑥 ⁢N QW, and a reduction in the B(n) and C(n) coefficients with increasing [In]. When looking at the Shockley-Read-Hall (SRH) recombination rate An, the radiative recombination rate B(n)𝑛 2 , and the Auger-Meitner (AM) recombination rate C(n)𝑛 3 , we observed that at any given n, the SRH rate is the same for the three [In] measured, while the radiative rate decreases (by up to approximately 9 times) and the AM rate decreases (by up to approximately 7 times) with increasing indium content. This shows that the larger reduction in radiative recombination rates relative to nonradiative recombination rates with increasing [In] is the largest contributor to the decreased quantum efficiencies of LEDs (the “green gap”) at any given n. While some of the reduction in the effective recombination coefficients B(n) and C(n) can be explained by the reduced wave-function overlaps of the QW with increasing indium content, the larger reduction of B(n) relative to C(n) motivates further study of the intrinsic recombination coefficients 𝐵 0 and 𝐶 0 of bulk In 𝑥 ⁢Ga 1−𝑥 ⁢N alloys and how they are related to the effective recombination coefficients B(n) and C(n) in QWs. The relative contributions of nonradiative recombination are enhanced at any given current density due to the sublinear relationship between the carrier density n and the current density. Thus, the solution to the green gap, up to any intrinsic limitations set by the indium content of the QW, from an IQE perspective, requires the design of long-wavelength (In,Ga)⁢N LEDs with improved wave-function overlaps that can operate with a lower carrier density at any given current density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Doping a bad metal: Origin of suppression of the metal-insulator transition in nonstoichiometric VO 2

Rutile ( R ) phase VO 2 is a quintessential example of a strongly correlated bad metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transition to a V-V dimerized monoclinic ( M 1 ) phase below T MIT ~ 340 K . It has been experimentally illustrated that one can control this transition by doping VO 2 . In particular, doping with oxygen vacancies ( V O ) has been shown to completely suppress this MIT without any structural transition. We explain this suppression by elucidating the influence of oxygen vacancies on the electronic structure of the metallic R phase VO 2 , explicitly treating strong electron-electron correlations using dynamical mean-field theory (DMFT) as well as diffusion Monte Carlo (DMC) flavor of quantum Monte Carlo (QMC) techniques. DMC calculations show a gap closure in the M 1 phase when vacancies are present, suggesting that when vacancies are introduced in the high-temperature rutile phase, the dimerized insulating phase cannot be reached when temperature is lowered. Both DMFT and DMC calculations of nonstoichiometric metallic rutile phase shows that this tendency not to dimerize in the presence of vacancies is because V O 's tend to change the V - 3 d filling away from its nominal half-filled value, with the e g π orbitals competing with the otherwise dominant a 1 g orbital. Loss of this near orbital polarization of the a 1 g orbital is associated with a weakening of electron correlations, especially along the V-V dimerization direction. This removes a charge-density wave (CDW) instability along this direction above a critical doping concentration, which further suppresses the metal-insulator transition. Our research further suggests that the MIT is predominantly driven by a correlation-induced CDW instability along the V-V dimerization direction.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Origin of mean-field behavior in an elastic Ising model

Simple elastic models of spin-crossover compounds are known empirically to exhibit classical critical behavior. Here, we demonstrate how the long-range interactions responsible for this behavior arise naturally upon integrating out mechanical fluctuations of such a model. A mean-field theory applied to the resulting effective Hamiltonian quantitatively accounts for both thermodynamics and kinetics observed in computer simulations, including a barrier to magnetization reversal that grows extensively with system size. For nanocrystals, which break translational symmetry, a straightforward extension of mean-field theory yields similarly accurate results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Extracting correlation effects from momentum-resolved electron energy loss spectroscopy: Synergistic origin of the dispersion kink in Bi 2.1 Sr 1.9 CaCu 2 O 8 + x

We employ momentum-resolved electron energy loss spectroscopy (M-EELS) on Bi 2.1 Sr 1.9 CaCu 2 O 8 + x to resolve the issue of the kink feature in the electron dispersion widely observed in the cuprates. To this end, we utilize the GW approximation to relate the density response function measured in M-EELS to the self-energy, isolating contributions from phonons, electrons, and the momentum dependence of the effective interaction to the decay rates. The phononic contributions, present in the M-EELS spectra due to electron-phonon coupling, lead to kink features in the corresponding single-particle spectra at energies between 40 and 80 meV, independent of the doping level. We find that a repulsive interaction constant in momentum space is able to yield the kink attributed to phonons in ARPES. Hence, our analysis of the M-EELS spectra points to local repulsive interactions as a factor that enhances the spectroscopic signatures of electron-phonon coupling in cuprates. We conclude that the strength of the kink feature in cuprates is determined by the combined action of electron-phonon coupling and electron-electron interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Origin of the magnetic and orbital ordering in α-Sr 2 CrO 4

Motivated by recent experimental progress in transition metal oxides with the K 2 NiF 4 structure, in this study we investigate the magnetic and orbital ordering in α-Sr 2 CrO 4 . Using first principles calculations, first we derive a three-orbital Hubbard model, which reproduces the ab initio band structure near the Fermi level. The unique reverse splitting of t 2g orbitals in α-Sr 2 CrO 4 , with the 3d 2 electronic configuration for the Cr 4+ oxidation state, opens up the possibility of orbital ordering in this material. Using real-space Hartree-Fock for multi-orbital systems, we constructed the ground state phase diagram for the two dimensional compound α-Sr 2 CrO 4 . We found stable ferromagnetic, antiferromagnetic, antiferro-orbital, and staggered orbital stripe ordering in robust regions of the phase diagram. Furthermore, using the density matrix renormalization group method for two-leg ladders with the realistic hopping parameters of α-Sr 2 CrO 4 , we explore magnetic and orbital ordering for experimentally relevant interaction parameters. Again, we find a clear signature of antiferromagnetic spin ordering along with antiferro-orbital ordering at moderate to large Hubbard interaction strength. We also explore the orbital-resolved density of states with Lanczos, predicting insulating behavior for the compound α-Sr 2 CrO 4 , in agreement with experiments. Finally, an intuitive understanding of the results is provided based on a hierarchy between orbitals, with d xy driving the spin order, while electronic repulsion and the effective one dimensionality of the movement within the d xz and d yz orbitals driving the orbital order.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Origin of the $ν$ = 1/2 fractional quantum Hall effect in wide quantum wells

The nature of the fractional quantum Hall effect at ν = 1/2, observed in wide quantum wells al- most three decades ago, is still under debate. Previous studies have investigated it by the variational Monte Carlo method, which assumes that the transverse wave function and the gap between the symmetric and antisymmetric subbands obtained in a local density approximation at zero magnetic field remain valid even at high perpendicular magnetic fields; this method also ignores the effect of Landau level mixing. We develop in this work a three-dimensional fixed phase diffusion Monte Carlo method, which gives, in a single framework, the total energies of various candidate states in a finite width quantum well, including Landau level mixing, directly in a large magnetic field. This method can be applied to one-component states, and also to two-component states in the limit where the symmetric and antisymmetric bands are nearly degenerate. Our three-dimensional fixed-phase diffusion Monte Carlo calculations find that the one-component composite-fermion Fermi sea and the one-component Pfaffian states are very close in energy for a range of quantum well widths and densities, suggesting that the observed 1/2 fractional quantum Hall state in wide quantum wells is likely to be the one-component Pfaffian state. Furthermore, we hope that this will motivate further experimental studies of this state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Microscopic origin of the high thermoelectric figure of merit of n -doped SnSe

Excellent thermoelectric performance in the out-of-layer n-doped SnSe has been observed experimentally [Chang et al., Science 360, 778-783 (2018)]. Though, a first-principles investigation of the dominant scattering mechanisms governing all thermoelectric transport properties is lacking. In the present work, by applying extensive first-principles calculations of electron-phonon coupling associated with parameterized calculation of the scattering by ionized impurities, we investigate the reasons behind the superior figure of merit as well as the enhancement of zT above 600 K in n-doped out-of-layer SnSe, as compared to p-doped SnSe with similar carrier densities. For the n-doped case, the relaxation time is dominated by ionized impurity scattering and increases with temperature, a feature that maintains the power factor at high values at higher temperatures and simultaneously causes the carrier thermal conductivity at zero electric current (κ el ) to decrease faster for higher temperatures, leading to an ultrahigh-zT = 3.1 at 807 K. We rationalize the roles played by κ el and κ 0 (the thermal conductivity due to carrier transport under isoelectrochemical conditions) in the determination of zT. Our results show the ratio between κ 0 and the lattice thermal conductivity indeed corresponds to the upper limit for zT, whereas the difference between calculated zT and the upper limit is proportional to κ el .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Origin of insulating and nonferromagnetic SrRuO 3 monolayers

The electro-magnetic properties of ultrathin epitaxial ruthenate films have long been the subject of debate. Here we combine experimental with theoretical investigations of (SrTiO 3 ) 5 -(SrRuO 3 ) n -(SrTiO 3 ) 5 (STO 5 -SRO n -STO 5 ) heterostructures with n = 1 and 2 unit cells, including extensive atomic-resolution scanning-transmission-electron-microscopy imaging, electron-energy-loss-spectroscopy chemical mapping, as well as transport and magneto-transport measurements. The experimental data demonstrate that the STO 5 -SRO 2 -STO 5 heterostructure is nearly stoichiometric, metallic, and ferromagnetic with T C ~ 128 K, even though it lacks the characteristic bulk-SRO octahedral tilts and matches the cubic STO structure. In contrast, the STO 5 -SRO 1 -STO 5 heterostructure features Ru-Ti intermixing in the RuO 2 layer, also without octahedral tilts, but is accompanied by a loss of metallicity and ferromagnetism. Density-functional-theory calculations show that stoichiometric n = 1 and n = 2 heterostructures are metallic and ferromagnetic with no octahedral tilts, while non-stoichiometry in the Ru sublattice in the n = 1 case opens an energy gap and induces antiferromagnetic ordering. Furthermore, the results indicate that the observed non-stoichiometry is the cause of the observed loss of metallicity and ferromagnetism in the n = 1 case.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Origin of transverse voltages generated by thermal gradients and electric fields in ferrimagnetic-insulator/heavy-metal bilayers

We compare thermal-gradient-driven transverse voltages in ferrimagnetic-insulator/heavy-metal bilayers (Tm 3 Fe 5 O 12 /W and Tm 3 Fe 5 O 12 /Pt) to corresponding electrically driven transverse resistances at and above room temperature. We find for Tm 3 Fe 5 O 12 /W that the thermal and electrical effects can be explained by a common spin-current detection mechanism, the physics underlying spin Hall magnetoresistance (SMR). However, for Tm 3 Fe 5 O 12 /Pt the ratio of the electrically driven transverse voltages (planar Hall signal/anomalous Hall signal) is much larger than the ratio of corresponding thermal-gradient signals, a result which is very different from expectations for a SMR-based mechanism alone. Here, we ascribe this difference to a proximity-induced magnetic layer at the Tm 3 Fe 5 O 12 /Pt interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗