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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

ReaxFF Reactive Force Field for Exploring Electronically Switchable Polarization in Zn 1– x Mg x O Ferroelectric Semiconductors

Cation misfit in traditional ferroelectric crystals offers a new material platform that can drive electronic components toward structural miniaturization and high-density integration, enabling deviation from von-Neumann architectures. Here, we explore ferroelectricity in Zn 1–x Mg x O, a nontraditional ferroelectric material with tunable properties. Using data from density-functional theory calculations, we have developed a ReaxFF reactive force field to explore the ferroelectric properties of Zn 1–x Mg x O and reveal the hysteresis behavior. We discover that ferroelectric switching can be observed at a critical thickness of 10 nm with a residual polarization of ~100 μC/cm 2 . Our analysis indicates that an increase in Mg-substitution correlates with a decrease in the coercive field. We also observe a strong temperature dependence of the coercive field in Zn 1–x Mg x O, with values decreasing as the temperature increases. Additionally, we find that the distribution of Mg atoms significantly impacts the coercive field, with a clustered distribution leading to a substantial increase. In particular, a decrease in coercive field values is observed when Mg atoms are randomly distributed, compared to uniform distribution. Furthermore, leveraging tunable hysteresis behavior offered by varied percentages and distribution of Mg-substitution provides valuable insights into the design of next-generation functional devices and will inspire further investigations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Entropy Oxide Relaxor Ferroelectrics

Relaxor ferroelectrics are important in technological applications due to strong electromechanical response, energy storage capacity, electrocaloric effect, and pyroelectric energy conversion properties. Current efforts to discover and design materials in this class generally rely on substitutional doping as slight changes to local compositional order can significantly affect the Curie temperature, morphotropic phase boundary, and electromechanical responses. In this work, we demonstrate that moving to the strong limit of compositional complexity in an ABO 3 perovskite allows stabilization of relaxor responses that do not rely on a single narrow phase transition region. Entropy-assisted synthesis approaches are utilized to synthesize single-crystal Ba(Ti 0.2 Sn 0.2 Zr 0.2 Hf 0.2 Nb 0.2 )O 3 [Ba(5B)O] films. The high levels of configurational disorder present in this system are found to influence dielectric relaxation, phase transitions, nanopolar domain formation, and Curie temperature. Temperature-dependent dielectric, Raman spectroscopy, and second-harmonic generation measurements reveal multiple phase transitions, a high Curie temperature of 570 K, and the relaxor ferroelectric nature of Ba(5B)O films. The first-principles theory calculations are used to predict possible combinations of cations to design relaxor ferroelectrics and quantify the relative feasibility of synthesizing these highly disordered single-phase perovskite systems. Further, the ability to stabilize single-phase perovskites with various cations on the B-sites offers possibilities for designing high-performance relaxor ferroelectric materials for piezoelectric, pyroelectric, and electrocaloric applications.

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

Plant‐Induced Changes Mediate Belowground Carbon Cycling in an Experimentally Warmed Peatland

Warming and elevated atmospheric CO 2 profoundly impact peatland ecosystems, particularly through changes in plant species composition. Plants regulate the initial input of organic compounds to peatland belowground systems, controlling the availability of electron donors and electron acceptors that fuel microbially mediated organic matter decomposition to CO 2 and CH 4 . However, explicit links between porewater CO 2 and CH 4 dynamics and plant-derived chemical compounds remain relatively undefined. In a whole ecosystem warming experiment, we investigated how warming affects plant leaf chemical composition and species assemblages, and how the alteration of leaf-derived organic compounds supplied to the subsurface impacts belowground CO 2 and CH 4 production. While earlier studies at our site found no temperature-dependent changes in CH 4 production pathways, our extended timeseries has revealed increased acetoclastic methanogenesis at higher temperatures in certain peat depths, correlated with elevated porewater phenolics. These changes appear driven by the observed increased plant productivity and altered vegetation inputs, which accelerate decomposition and fuel CH 4 production through enhanced substrate availability. In conclusion, we observed warming-induced changes in molecular composition both between and within plant species, suggesting that plant-mediated controls on belowground carbon processing are more complex than previously recognized.

Wilson, Rachel M. [Florida State Univ., Tallahasse↗
DOE OSTI2023

Anomalous electronic transport in high-mobility Corbino rings

We report low-temperature electronic transport measurements performed in two multi-terminal Corbino samples formed in GaAs/Al-GaAs two-dimensional electron gases (2DEG) with both ultra-high electron mobility ( ≳ 20 × 10 6 cm 2 / Vs) and with distinct electron density of 1.7 and 3.6 × 10 11 cm -2 . In both Corbino samples, a non-monotonic behavior is observed in the temperature dependence of the resistance below 1 K. Surprisingly, a sharp decrease in resistance is observed with increasing temperature in the sample with lower electron density, whereas an opposite behavior is observed in the sample with higher density. To investigate further, transport measurements were performed in large van der Pauw samples having identical heterostructures, and as expected they exhibit resistivity that is monotonic with temperature. Finally, we discuss the results in terms of various lengthscales leading to ballistic and hydrodynamic electronic transport, as well as a possible Gurzhi effect.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Spin switchable optical phenomena in Rashba band structures through intersystem crossing in momentum space in solution-processing 2D-superlattice perovskite film

Spin-switchable phenomena are a critical element for the development of spintronic and chiroptic devices. Herein we combine a 2D-superlattice perovskite (4,4-DFPD2PbI4) film with a ferromagnetic cobalt (Co) layer to form a multiferroic perovskite/Co interface, and demonstrate spin-switchable circularly polarized luminescence (CPL) between right-handed σ+ and left-handed σ− polarizations. When the ferromagnetic spins of Co at the Co/perovskite interface are altered between positive and negative magnetic field directions, the CPL from the 2D-superlattice perovskite switches from σ+ to σ− polarization. The magnetic field effects present a unique method to confirm that CPL is generated by the circular-orbital momentum of light-emitting excitons within Rashba band structures, eliminating artifacts involving structural birefringence. Our polarized neutron reflectometry measurements confirm a super long-range spin-orbit interaction occurring in the 2D-superlattice perovskite films. The temperature dependence of spin-switchable phenomenon indicates an extraordinarily long orbital polarization lifetime, reaching microseconds at room temperature and milliseconds at 5 K.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Localized high-concentration electrolytes get more localized through micelle-like structures

Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media despite having a complex chemical composition and atomistic solvation structures, leaving a knowledge gap of the microstructural characteristics. Here, we reveal a unique micelle-like structure in a localized high-concentration electrolyte, in which the solvent acts as a surfactant between an insoluble salt in a diluent. The miscibility of the solvent with the diluent and simultaneous solubility of the salt results in a micelle-like structure with a smeared interface and an increased salt concentration at the centre of the salt–solvent clusters that extends the salt solubility. These intermingling miscibility effects have temperature dependencies, wherein a typical localized high-concentration electrolyte peaks in localized cluster salt concentration near room temperature and is used to form a stable solid–electrolyte interphase on a Li metal anode. Importantly, these findings serve as a guide to predicting a stable ternary phase diagram and connecting the electrolyte microstructure with electrolyte formulation and formation protocols of solid–electrolyte interphases for enhanced battery cyclability.

25 ENERGY STORAGE↗
DOE OSTI2024

Nodal superconductivity in miassite Rh 17 S 15

Solid state chemistry has produced a plethora of materials with properties not found in nature. For example, high-temperature superconductivity in cuprates is drastically different from the superconductivity of naturally occurring metals and alloys and is frequently referred to as unconventional. Unconventional superconductivity is also found in other synthetic compounds, such as iron-based and heavy-fermion superconductors. Here, we report compelling evidence of unconventional nodal superconductivity in synthetic samples of Rh 17 S 15 (T c = 5.4 K), which is also found in nature as the mineral miassite. We investigated the temperature-dependent variation of the London penetration depth Δλ(T) and the disorder evolution of the critical superconducting temperature T c and the upper critical field H c2 (T) in single crystalline Rh 17 S 15 . We found a T - linear temperature variation of Δλ(T) below 0.3T c , which is consistent with the presence of nodal lines in the superconducting gap of Rh 17 S 15 . The nodal character of the superconducting state is supported by the observed suppression of T c and H c2 (T) in samples with a controlled level of non-magnetic disorder introduced by 2.5 MeV electron irradiation. We propose a nodal sign-changing superconducting gap in the A 1g irreducible representation, which preserves the cubic symmetry of the crystal and is in excellent agreement with the derived superfluid density. To the best of our knowledge, this establishes miassite as the only mineral known so far that reveals unconventional superconductivity in its clean synthetic form, though it is unlikely that it is present in natural crystals because of unavoidable impurities that quickly destroy nodal superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Magnetic, transport and thermal properties of δ-phase UZr 2

Here, polycrystals of hexagonal δ-phase UZr 2 have been synthesised and studied by means of heat capacity, magnetic susceptibility, magnetisation, electrical resistivity, magnetoresistance, thermoelectric power, thermal conductivity measurements, for the first time, at temperatures from 1.8 to 300 K and in magnetic fields up to 8 T. The weak temperature dependence of the magnetic susceptibility and the small value of both Seebeck (0.75 μV/K at room temperature) and of the Sommerfeld coefficient (13.5 mJ mol –1 K –2 ) point to 5f-electrons in this material having a delocalised nature. The electrical resistivity and magnetoresistance indicate the presence of significant electronic disorder in δ-UZr 2 , consistent with the disorder in its crystal structure. Density functional theory calculations have been performed and compared to experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Temperature Mapping of Stacked Silicon Dies from X-Ray-Diffraction Intensities

Increasing power densities in integrated circuits have led to an increased prevalence of thermal hotspots in integrated circuits. Tracking these thermal hotspots is imperative to prevent circuit failures. In three- dimensional (3D) integrated circuits, conventional surface techniques like infrared thermometry are unable to measure the 3D temperature distribution, and optical and magnetic resonance techniques are difficult to apply due to the presence of metals and large current densities. X-rays offer a high penetration depth and can be used to probe 3D structures. We report a method utilizing the temperature dependence of x-ray-diffraction intensity via the Debye-Waller factor to simultaneously map the temperature of individual silicon dies in a stack. Here, utilizing beamline 1-ID-E at the Advanced Photon Source (Argonne), we demonstrate, for each individual silicon die, a temperature resolution of 3 K, a spatial resolution of 100 × 400 μm 2 , and a temporal resolution of 20 s. Utilizing a sufficiently high-intensity laboratory source, e.g., from a liquid-anode source, this method can be scaled down to laboratories for noninvasive temperature mapping of 3D integrated circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Hyperon polarization in relativistic heavy ion collisions and axial U(1) symmetry breaking at high temperature

Experiments at the Relativistic Heavy Ion Collider have measured the net polarization of $\text{Λ}$ and $\bar{Λ}$ hyperons and attributed it to a coupling between their spin and the vorticity of the fluid created in heavy ion collisions, but how the spin comes to equilibrium with vorticity is an open problem. Recently, we found that vorticity fluctuations and helicity flip of strange quarks in quark-gluon plasma through perturbative QCD processes resulted in equilibration times far too long to be relevant. Here, we consider the Nambu-Jona-Lasinio model with the inclusion of the six-quark Kobayashi-Maskawa–'t Hooft interaction which breaks axial U(1). In this work, using instanton inspired models for the temperature dependence of the axial symmetry breaking, we find that constituent strange quarks can reach spin equilibrium at temperatures below about 170 MeV, just before they hadronize to form hyperons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Fracture toughness and crack propagation in LX-17 and PBX 9502 insensitive high explosives

High explosive materials, and in particular insensitive high explosive (IHE) materials, are of significant interest. TATB-based LX-17 and PBX 9502 are two IHE’s and mechanical properties are an important metric of performance. In this work we present, for the first time, a study of fracture as a function of temperature and displacement rate and starter crack length on billet pressed IHE materials using a standard three point bend technique. We demonstrated that the technique can yield consistent results over time by measuring samples from the same lots 4 years later and observed that the fracture toughness of LX-17 and PBX 9502 are similar. We also determined the temperature dependence for different starter crack lengths and found that the fracture toughness generally decreases with larger starter crack sizes and temperatures. For the LX-17, where a wide temperature range of -60 C to 50 C was investigated, the impact of temperature on fracture toughness between -20 C and 23 C was less than expected. For the PBX 9502 we observed the difference in fracture toughness values between -20 C and 23 C did depend on the particular lot, and also there was a tendency of the fracture toughness to scale with the tensile strength. We also investigated the effect of a lower displacement rate and observed that while the impact on the fracture toughness was relatively small, the samples surprisingly did not break (fail) after exceeding the peak load. We took advantage of this to perform x-ray computed tomography (CT) of the samples to image crack propagation in the intact samples. We observed that cracks were generally straight and unaffected by the microstructure in the LX-17, in contrast to the PBX 9502 where the direction of the cracks would frequently change and were likely influenced by the underlying microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Orbital selective spin waves in detwinned NaFeAs

The existence of orbital-dependent electronic correlations has been recognized as an essential ingredient to describe the physics of iron-based superconductors. NaFeAs, a parent compound of iron-based superconductors, exhibits a tetragonal-to-orthorhombic lattice distortion below T s ≈ 60 K, forming an electronic nematic phase with two 90° rotated (twinned) domains, and orders antiferromagnetically below T N ≈ 42 K. We use inelastic neutron scattering to study spin waves in uniaxial pressure-detwinned NaFeAs. By comparing the data with combined density functional theory and dynamical mean-field theory calculations, we conclude that spin waves up to an energy scale of E crossover ≈ 100 meV are dominated by d yz -d yz intraorbital scattering processes, which have the twofold (C 2 ) rotational symmetry of the underlying lattice. On the other hand, the spin wave excitations above E crossover , which have approximately fourfold (C 4 ) rotational symmetry, arise from the d xy -d xy intraorbital scattering that controls the overall magnetic bandwidth in this material. In addition, we find that the low-energy (E ≈ 6 meV) spin excitations change from approximate C 4 to C 2 rotational symmetry below a temperature T* (>T s ), while spin excitations at energies above E crossover have approximate C 4 rotational symmetry and are weakly temperature dependent. Here, these results are consistent with angle-resolved photoemission spectroscopy measurements, where the presence of a uniaxial strain necessary to detwin NaFeAs also raises the onset temperature T* of observable orbital-dependent band splitting to above T s , thus supporting the notion of orbital selective spin waves in the nematic phase of iron-based superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

$In-situ$ synchrotron x-ray diffraction and thermal expansion of TiB2 up to ~3050 °C

There is an increasing interest in understanding the performance and properties of ultra-high temperature ceramics due to their high melting points (<3000 °C) that make them promising for extreme environment applications. In-situ high temperature X-ray diffraction experiments were performed on TiB 2 beads up to ~3050 °C. For these experiments, TiB 2 powders were fabricated into spherical beads via gel casting methods and densified in a high temperature graphite furnace. These sample beads were then levitated in a conical nozzle levitator with reducing atmosphere (3% H 2 -Ar) while being heated using a 400 W CO 2 laser. During levitation a collimated synchrotron X-ray source was used to perform in-situ, temperature-dependent structural characterizations. The anisotropic coefficients of thermal expansion of TiB 2 were characterized as a function of temperature up to ~3050 °C. Elucidation of these properties are critical for the advancement of TiB 2 ceramics and other transition metal di-borides for use in high temperature applications such as hypersonic platforms, nuclear reactors, and atmospheric re-entry.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Strengthening model development and effects of low diffusing solutes to coarsening resistance in aluminum alloys

A modified Orowan strengthening model is proposed to account for finite rod-shaped precipitates with hemispherical caps in aluminum alloy systems. A combined computational and experimental approach is used to study the influences of anisotropic Orowan looping and solute-dislocation interaction on temperature-dependent yield strength. Here, the strengthening model is validated with a dataset containing 297 experimental precipitate geometries, chemistries, temperatures, and strength measurements, and achieves a strong predictive correlation of 0.8713 with experimentally measured yield strengths. Under conditions that are applicable to coarsening, constant particle volume fraction and aspect ratio, the model predicts that short rod precipitates provide far superior strengthening effects compared to plate precipitates. A cast Al-Si-Mg-Cu alloy with rod-shaped Q-phase (Al 3 Cu 2 Mg 9 Si 7 ) precipitates was developed with a novel chemistry exploring the use of low-diffusivity elements (Mn, Ni, V, Zr) to limit precipitate coarsening. The thermodynamic behavior of Mn, Ni, V, and Zr across the Q-phase interface is examined using transmission electron microscopy (TEM), first-principles density-functional theory (DFT) calculations. and atom-probe tomography (APT). DFT calculations utilizing TEM identified Q-phase/Al-matrix interfaces show that Mn, Ni, V, and Zr preferentially segregate to the Q-phase precipitate boundaries which suggests inhibition of precipitate coarsening and higher strengths after temperature exposure. Atom-probe tomography confirms solute atom partitioning/segregation at the Q-phase/Al-matrix interface, found in the modified commercial AS7GU alloy (A356 +0.5%Cu), which supports these observations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Thermoelectric Performance in Chalcopyrite Cu 1-x Ag x GaTe 2 –ZnTe: Nontrivial Band Structure and Dynamic Doping Effect

The understanding of thermoelectric properties of ternary I–III–VI 2 type (I = Cu, Ag; III = Ga, In; and VI = Te) chalcopyrites is less well developed. Although their thermal transport properties are relatively well studied, the relationship between the electronic band structure and charge transport properties of chalcopyrites has been rarely discussed. In this study, we reveal the unusual electronic band structure and the dynamic doping effect that could underpin the promising thermoelectric properties of Cu 1–x Ag x GaTe 2 compounds. Density functional theory (DFT) calculations and electronic transport measurements suggest that the Cu 1–x Ag x GaTe 2 compounds possess an unusual non-parabolic band structure, which is important for obtaining a high Seebeck coefficient. Moreover, a mid-gap impurity level was also observed in Cu 1–x Ag x GaTe 2 , which leads to a strong temperature-dependent carrier concentration and is able to regulate the carrier density at the optimized value for a wide temperature region and thus is beneficial to obtaining the high power factor and high average ZT of Cu 1–x Ag x GaTe 2 compounds. We also demonstrate a great improvement in the thermoelectric performance of Cu 1–x Ag x GaTe 2 by introducing Cu vacancies and ZnTe alloying. The Cu vacancies are effective in increasing the hole density and the electrical conductivity, while ZnTe alloying reduces the thermal conductivity. As a result, a maximum ZT of 1.43 at 850 K and a record-high average ZT of 0.81 for the Cu 0.68 Ag 0.3 GaTe 2 –0.5%ZnTe compound are achieved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mechanistic origins of methyl-driven Overhauser DNP

The Overhauser effect in the dynamic nuclear polarization (DNP) of non-conducting solids has drawn much attention due to the potential for efficient high-field DNP as well as a general interest in the underlying principles that enable the Overhauser effect in small molecules. We recently reported the observation of 1 H and 2 H Overhauser effects in H 3 C- or D 3 C-functionalized Blatter radical analogs, which we presumed to be caused by methyl rotation. In this work, we look at the mechanism for methyl-driven Overhauser DNP in greater detail, considering methyl librations and tunneling in addition to classical rotation. Here, we predict the temperature dependence of these mechanisms using density functional theory and spin dynamics simulations. Comparisons with results from ultralow-temperature magic angle spinning-DNP experiments revealed that cross-relaxation at temperatures above 60 K originates from both libration and rotation, while librations dominate at lower temperatures. Due to the zero-point vibrational nature of these motions, they are not quenched by very low temperatures, and methyl-driven Overhauser DNP is expected to increase in efficiency down to 0 K, predominantly due to increases in nuclear relaxation times.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electronic and magnetic properties of the topological semimetal SmMg 2 Bi 2

Dirac semimetals show nontrivial physical properties and can host exotic quantum states like Weyl semimetals and topological insulators under suitable external conditions. Here, by combining angle-resolved photoemission spectroscopy measurements (ARPES) and first-principle calculations, we demonstrate that the Zintl-phase compound SmMg 2 Bi 2 is in close proximity to a topological Dirac semimetallic state. ARPES results show a Dirac-like band crossing at the zone center near the Fermi level (E F ), which is further confirmed by first-principle calculations. Theoretical studies also reveal that SmMg 2 Bi 2 belongs to a Z 2 topological class and hosts spin-polarized states around the E F . Zintl's theory predicts that the valence state of Sm in this material should be Sm 2+ , however, we detect many Sm-4f multiplet states (flat-bands) whose energy positions and relative intensities suggest the presence of both dominant Sm 2+ and minor Sm 3+ . The small concentration (2.5%) of Sm 3+ in the bulk of a crystal is inferred to arise from Sm vacancies in the crystal. It is also evident that these flat bands and other dispersive states are strongly hybridized when they cross each other. Due to the presence of Sm 3+ ions, the temperature dependence of the magnetic susceptibility χ (T) shows a Curie-Weiss-like contribution in the low-temperature region, in addition to the Van Vleck-like behavior expected for the Sm 2+ ions. The present study will help to better understand the electronic structure, magnetism, and transport properties of related materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Theory of glide symmetry protected helical edge states in a WTe 2 monolayer

Helical edge states in quantum spin Hall (QSH) materials are central building blocks of topological matter design and engineering. Despite their principal topological protection against elastic backscattering, the level of operational stability depends on manifold parameters such as the band gap of the given semiconductor system in the “inverted” regime, temperature, disorder, and crystal orientation. Here, we theoretically investigate electronic and transport properties of QSH edge states in large gap 1-T' WTe 2 monolayers. We explore the impact of edge termination, disorder, temperature, and interactions on experimentally addressable edge state observables, such as local density of states and conductance. We show that conductance quantization can remain surprisingly robust even for heavily disordered samples because of an anomalously small edge state decay length and additional protection related to the large direct gap allowed by glide symmetry. From the simulation of temperature-dependent resistance, we find that moderate disorder enhances the stability of conductance by localizing bulk states. We evaluate the edge state velocity and Luttinger liquid parameter as functions of the chemical potential, finding prospects for physics beyond linear helical Luttinger liquids in samples with ultraclean and well-defined edges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗