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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Studying local Berry curvature in 2H-WSe 2 by circular dichroism photoemission utilizing crystal mirror plane

It was recently reported that circular dichroism in angle-resolved photoemission spectroscopy (CD-ARPES) can be used to observe the Berry curvature in 2H-WSe 2 . In that study, the mirror plane of the experiment was intentionally set to be perpendicular to the crystal mirror plane, such that the Berry curvature becomes a symmetric function about the experimental mirror plane. In the present study, we performed CD-ARPES on 2H-WSe 2 with the crystal mirror plane taken as the experimental mirror plane. Within such an experimental constraint, two experimental geometries are possible for CD-ARPES. The Berry curvature distributions for the two geometries are expected to be antisymmetric about the experimental mirror plane and exactly opposite to each other. Our experimental CD intensities taken with the two geometries were found to be almost opposite near the corners of the 2D projected hexagonal Brillouin zone (BZ) and were almost identical near the center of the BZ. This observation is well explained by taking the Berry curvature or the atomic orbital angular momentum (OAM) into account. The Berry curvature (or OAM) contribution to the CD intensities can be successfully extracted through a comparison of the CD-ARPES data for the two experimental geometries. Thus, the CD-ARPES experimental procedure described provides a method for mapping Berry curvature in the momentum space of topological materials, such as Weyl semimetals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Characterization of chromium impurities in β -Ga2O3

Chromium is a common transition-metal impurity that is easily incorporated during crystal growth. It is perhaps best known for giving rise to the 694.3 nm (1.786 eV) emission in Cr-doped Al2O3, exploited in ruby lasers. Chromium has also been found in monoclinic gallium oxide, a wide-bandgap semiconductor being pursued for power electronics. In this work, we thoroughly characterize the behavior of Cr in Ga2O3 through theoretical and experimental techniques. β-Ga2O3 samples are grown with the floating zone method and show evidence of a sharp photoluminescence signal, reminiscent of ruby. We calculate the energetics of formation of Cr from first principles, demonstrating that Cr preferentially incorporates as a neutral impurity on the octahedral site. Cr possesses a quartet ground-state spin and has an internal transition with a zero-phonon line near 1.8 eV. By comparing the calculated and experimentally measured luminescence lineshape function, we elucidate the role of coupling to phonons and uncover features beyond the Franck–Condon approximation. The combination of strong emission with a small Huang–Rhys factor of 0.05 and a technologically relevant host material renders Cr in Ga2O3 attractive as a quantum defect.

Turiansky, Mark E. (ORCID:0000000291543582)↗
DOE OSTI2020

Observation of Weyl fermions in a magnetic non-centrosymmetric crystal

The absence of inversion symmetry in non-centrosymmetric materials has a fundamental role in the emergence of a vast number of fascinating phenomena, like ferroelectricity, second harmonic generation, and Weyl fermions. The removal of time-reversal symmetry in such systems further extends the variety of observable magneto-electric and topological effects. Here we report the striking topological properties in the non-centrosymmetric spin-orbit magnet PrAlGe by combining spectroscopy and transport measurements. By photoemission spectroscopy below the Curie temperature, we observe topological Fermi arcs that correspond to projected topological charges of ±1 in the surface Brillouin zone. In the bulk, we observe the linear energy-dispersion of the Weyl fermions. We further observe a large anomalous Hall response in our magneto-transport measurements, which is understood to arise from diverging bulk Berry curvature fields associated with the Weyl band structure. These results establish a novel Weyl semimetal phase in magnetic non-centrosymmetric PrAlGe.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Examining deformation localization of irradiated tungsten under uniaxial compression with crystal plasticity

In this work, the deformation behavior of irradiated tungsten at elevated service temperatures is examined using mechanism-based crystal plasticity finite element framework by considering multiple mechanisms, including thermal softening and irradiation hardening. The previously developed mechanism-based crystal plasticity model is first utilized to assess the yield stress of unirradiated and irradiated tungsten upon low-temperature irradiation. Additionally, the engineering stress-strain response under uniaxial compression is then predicted by considering the effect of irradiation-induced defect clusters on the motion of deformation-induced dislocations, and the predicted results agree well with the experimental measurements. More importantly, the formation and evolution of plastic strain localization zones in the form of shear bands are qualitatively captured, and the maximal principal strain distribution is quantitatively linked to the dose of irradiation damage. Finally, the deformation-induced shear band as a result of plastic instability in the compressed tungsten specimen is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Two-dimensional overdamped fluctuations of the soft perovskite lattice in CsPbBr 3

Lead halide perovskites exhibit structural instabilities and large atomic fluctuations thought to impact their optical and thermal properties, yet detailed structural and temporal correlations of their atomic motions remain poorly understood. Here, these correlations are resolved in CsPbBr 3 crystals using momentum-resolved neutron and X-ray scattering measurements as a function of temperature, complemented with first-principles simulations. We uncover a striking network of diffuse scattering rods, arising from the liquid-like damping of low-energy Br-dominated phonons, reproduced in our simulations of the anharmonic phonon self-energy. Here, these overdamped modes cover a continuum of wave vectors along the edges of the cubic Brillouin zone, corresponding to two-dimensional sheets of correlated rotations in real space, and could represent precursors to proposed two-dimensional polarons. Further, these motions directly impact the electronic gap edge states, linking soft anharmonic lattice dynamics and optoelectronic properties. These results provide insights into the highly unusual atomic dynamics of halide perovskites, relevant to further optimization of their optical and thermal properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phonon dynamics in quantum spin liquid and valence bond crystal states in the barlowite family of kagome magnets

The barlowite [Cu 4 ⁢(OD) 6⁢ FBr] family of materials is characterized by antiferromagnetic spin-1/2 kagome layers and are believed to host interesting ground states of quantum magnetism. Substituting the interlayer sites with zinc ions yields Zn-barlowite (Zn 𝑥 ⁢Cu 4−𝑥 ⁢(OD) 6 ⁢FBr, 𝑥 ≈ 0.80) which is a strong candidate to have a quantum spin liquid (QSL) state. Experimentally distinguishing between valence bond crystal (VBC) and QSL states in the absence of magnetic ordering can prove challenging as both states exhibit similar average spin-spin correlations. Using high-resolution inelastic x-ray scattering with 1.4 meV energy resolution, we probe acoustic phonons in these structurally similar materials at various temperatures. Our measurements uncover robust differences possibly driven by different spin-phonon physics in VBC and QSL states, particularly at the 𝑀-point Brillouin zone boundary. Over a large 𝑇=[15,200]⁢ K temperature range, where neither material undergoes magnetic ordering nor a structural transition, we observe phonon softening in Zn-barlowite in contrast to a hardening of the same phonon in barlowite. Further, these results indicate that acoustic phonons in the barlowite system can be used to study and possibly distinguish between QSL and disordered VBC states in quantum magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Effective Model for Fractional Topological Corner Modes in Quasicrystals

High-order topological insulators (HOTIs), as generalized from topological crystalline insulators, are characterized with lower-dimensional metallic boundary states protected by spatial symmetries of a crystal, whose theoretical framework based on band inversion at special k points cannot be readily extended to quasicrystals because quasicrystals contain rotational symmetries that are not compatible with crystals, and momentum is no longer a good quantum number. In this work, we develop a low-energy effective model underlying HOTI states in 2D quasicrystals for all possible rotational symmetries. By implementing a novel Fourier transform developed recently for quasicrystals and approximating the long-wavelength behavior by their large-scale average, we construct an effective k · p Hamiltonian to capture the band inversion at the center of a pseudo-Brillouin zone. We show that an in-plane Zeeman field can induce mass kinks at the intersection of adjacent edges of a 2D quasicrystal topological insulators and generate corner modes (CMs) with fractional charge, protected by rotational symmetries. Our model predictions are confirmed by numerical tight-binding calculations. Furthermore, when the quasicrystal is proximitized by an s-wave superconductor, Majorana CMs can also be created by tuning the field strength and chemical potential. Our work affords a generic approach to studying the low-energy physics of quasicrystals, in association with topological excitations and fractional statistics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Solution-Phase Growth of Cu Nanowires with Aspect Ratios Greater Than 1000: Multiscale Theory

Penta-twinned metal nanowires are finding widespread application in existing and emerging technologies. However, little is known about their growth mechanisms. Here, we probe the origins of chloride- and alkylamine-mediated, solution-phase growth of penta-twinned Cu nanowires from first principles using multi-scale theory. Using quantum density functional theory (DFT) calculations, we characterize the binding and surface diffusion of Cu atoms on chlorine-covered Cu(100) and Cu(111) surfaces. We find stronger binding and slower diffusion of Cu atoms on chlorinated Cu(111) than on chlorinated Cu(100) – a reversal of the trend for bare Cu surfaces. We also probe inter-facet diffusion and find this proceeds faster from Cu(100) to Cu(111) than the reverse. Using the DFT rates for hopping between individual sites at Ångstrom scales, we calculate coarse-grained, inter-facet rates for nanowires of various lengths – up to hundreds of μm – and diameters in the 10-nm range. We predict nanowires with aspect ratios around 100 based on surface diffusion, alone. We also account for the influence of a self-assembled alkylamine layer that covers most of the {100} facets, but is absent or thin and disordered on the {111} facets and in an “end zone” near the {100}-{111} boundary. With an end zone, we predict a wide range of nanowire aspect ratios in the experimental ranges. Our work reveals the mechanisms by which a halide – chloride – promotes the growth of high-aspect-ratio nanowires.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fractional Quantum Hall Effect in Weyl Semimetals

Weyl semimetal may be thought of as a gapless topological phase protected by the chiral anomaly, where the symmetries involved in the anomaly are the U(1) charge conservation and the crystal translational symmetry. The absence of a band gap in a weakly interacting Weyl semimetal is mandated by the electronic structure topology and is guaranteed as long as the symmetries and the anomaly are intact. The nontrivial topology also manifests in the Fermi arc surface states and topological response, in particular taking the form of an anomalous Hall effect in magnetic Weyl semimetals, whose magnitude is only determined by the location of the Weyl nodes in the Brillouin zone. In this work, we consider the situation when the interactions are not weak and ask whether it is possible to open a gap in a magnetic Weyl semimetal while preserving its nontrivial electronic structure topology along with the translational and the charge conservation symmetries. Surprisingly, the answer turns out to be yes. The resulting topologically ordered state provides a nontrivial realization of the fractional quantum Hall effect in three spatial dimensions in the absence of an external magnetic field, which cannot be viewed as a stack of two dimensional states. Our state contains loop excitations with nontrivial braiding statistics when linked with lattice dislocations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Trends in electronic structures and s ± -wave pairing for the rare-earth series in bilayer nickelate superconductor R 3 Ni 2 O 7

The recent discovery of pressure-induced superconductivity in the bilayer La 3 Ni 2 O 7 (LNO) has opened a new platform for the study of unconventional superconductors. In this publication, we investigate theoretically the whole family of bilayer 327-type nickelates R 3 Ni 2 O 7 (R = rare-earth elements) under pressure. From La to Lu, the lattice constants and volume decrease, leading to enhanced in-plane and out-of-plane hoppings, resulting in an effectively reduced electronic correlation U / W. Furthermore, the Ni's t 2g states shift away from the e g states, while the crystal-field splitting between d 3z 2 -r 2 and d x 2 -y 2 is almost unchanged. In addition, six candidates were found to become stable in the Fmmm phase, with increasing values of critical pressure as the atomic number increases. Similar to the case of LNO, the s ± -wave pairing tendency dominates in all candidates, due to the nesting between the M = (π , π) and the X = (π , 0) and Y = (0 , π) points in the Brillouin zone. Then, T c is expected to decrease as the radius of rare-earth (RE) ions decreases. In conclusion, our results suggest that LNO is already the “optimal” candidate, with Ce a close competitor, among the whole of the RE bilayer nickelates, and to increase T c we suggest growing on special substrates with larger in-plane lattice spacings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

In situ and ex situ studies of anomalous eutectic formation in undercooled Ni–Sn alloys

Anomalous eutectic formation in undercooled Ni-Sn alloys was investigated by in situ X-ray diffraction and ex situ remelting and annealing experiments. Dynamic recrystallization and partial remelting of primary solids followed by repeated nucleation and growth of eutectic grains in the mushy zone were revealed by time-resolved X-ray diffraction. Ex situ experiments demonstrated that partial remelting of near-equilibrium solidified alloys of eutectic or near-eutectic composition can convert regular lamellar eutectic into anomalous eutectic, whereas high-temperature annealing of splat-quenched alloys of similar composition can convert eutectic or two-phase dendrites into anomalous eutectic. It is concluded that compared to ripening in solid-states, partial remelting of eutectic or two-phase dendrites in a mushy zone provides a more realistic mechanism for anomalous eutectic formation in undercooled solidification of Ni-Sn eutectic alloys. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Crystal growth↗
DOE OSTI2021

Dynamically Tunable Terahertz Emission Enabled by Anomalous Optical Phonon Responses in Lead Telluride

Lead telluride (PbTe), a narrow bandgap semiconductor commonly used in infrared detectors, exhibits anomalous vibrational and structural properties, making it appealing for thermoelectrics. Despite significant fundamental interest in the microscopic origins of its unusual vibrational properties, the optical functionalities stemming from phonons and electron–phonon coupling in PbTe have not been closely investigated. This work reports measurements of terahertz (THz) radiation from a PbTe single crystal following ultrafast optical excitation and investigates IR-active phonon responses as a function of excitation fluence and temperature. We uncover a spectrally tunable THz emission peak enabled by an epsilon-near-zero response of the coupled plasmon–longitudinal optical phonon mode that can be dynamically shifted via tuning photocarrier density. Spectral tunability (Δω/ω = 25%) is significant and beyond what has been achieved by any other THz emitter. In addition, the emitted THz fields reveal signatures of a zone center transverse optical phonon anomaly and unveil a new mode at 0.3 THz that diminishes in amplitude under increasing photocarrier density. Temperature-dependent measurements suggest that the transverse-like modes at 1 and 1.5 THz are possibly of different origins. These results indicate that the unusual phononic properties in PbTe are tunable via photoexcitation and enable new optical functionalities in THz applications, such as spectrally tunable emitters and all-optical modulators.

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

Impacts of irradiation-induced nanostructure on phonon linewidths and thermal conductivity in U-Zr alloy

Ion irradiation can significantly change material properties. Thermal conductivity degradation of reactor fuel is detrimental to safety and efficiency—driving research on how irradiation impacts heat-carrying phonons. Here, we report the measurements of phonon dispersion and lifetimes (inverse linewidths) in freestanding irradiated crystals and reveal the relationship between thermal conductivity and proton irradiation induced nanostructures in UZr 2.6 using inelastic x-ray scattering, electron microscopy, modulated thermoreflectance, and first-principles calculations. Irradiation results in more significant increases in phonon linewidths and decreased thermal conductivity in the basal plane than that along the c axis, decreasing thermal conductivity anisotropy. Furthermore, microscopy reveals that this results from irradiation induced nanoprecipitates and metastable phase separation. Surprisingly, irradiation leads to smaller phonon linewidths near some zone boundaries, which we attribute to irradiation induced short-range order.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Latent Tracks in Ion-Irradiated LiTaO 3 Crystals: Damage Morphology Characterization and Thermal Spike Analysis

Systematic research on the response of crystal materials to the deposition of irradiation energy to electrons and atomic nuclei has attracted considerable attention since it is fundamental to understanding the behavior of various materials in natural and manmade radiation environments. This work examines and compares track formation in LiTaO3 induced by separate and combined effects of electronic excitation and nuclear collision. Under 0.71–6.17 MeV/u ion irradiation with electronic energy loss ranging from 6.0 to 13.8 keV/nm, the track damage morphologies evolve from discontinuous to continuous cylindrical zone. Based on the irradiation energy deposited via electronic energy loss, the subsequently induced energy exchange and temperature evolution processes in electron and lattice subsystems are calculated through the inelastic thermal spike model, demonstrating the formation of track damage and relevant thresholds of lattice energy and temperature. Combined with a disorder accumulation model, the damage accumulation in LiTaO3 produced by nuclear energy loss is also experimentally determined. The damage characterizations and inelastic thermal spike calculations further demonstrate that compared to damage-free LiTaO3, nuclear-collision-damaged LiTaO3 presents a more intense thermal spike response to electronic energy loss owing to the decrease in thermal conductivity and increase in electron–phonon coupling, which further enhance track damage.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Petrogenesis, alteration, and shock history of intermediate shergottite Northwest Africa 7042: Evidence for hydrous magmatism on Mars?

We report Northwest Africa (NWA) 7042 is an intermediate, permafic shergottite consisting of two generations of zoned olivine (early olivine Fo 41-76 , and late-stage olivine Fo 46-56 ), complexly zoned pyroxene (En 35-64 Fs 22-46 Wo 5-34 ), maskelynitized feldspar and shock melt (An 5-30 Ab 16-61 Or 1-47 ), and accessory merrillite, apatite, ilmenite, titanomagnetite, Fe-Cr-Ti spinels, pyrrhotite, and baddeleyite. The olivine grains have been pervasively altered resulting in orange-brown stained cores with dark-brown margins, surrounded by significantly less altered overgrowth rims. This textural relationship suggests that the alteration of the cores took place at magmatic temperatures prior to crystallization of the rims on Mars. While this type of olivine alteration is rare in shergottites, it is similar to deuterically altered olivine in basalts and gabbros on Earth, caused by residual water-rich magmatic fluids. Launch-generated shock veins in NWA 7042 crosscut and displace several of the altered olivine grains indicating that the alteration occurred before ejection of the meteorite from Mars. However, NWA 7042 has also been subjected to extensive terrestrial weathering, with terrestrial calcite/barite veins occurring throughout the sample. Transmission electron microscopy analysis of the olivine alteration also reveals an absence of high-temperature phases typically associated with hydrous deuteric alteration on Earth, complicating our interpretation. The potential presence of deuterically altered olivine in NWA 7042 has significant implications, as it is the third martian meteorite where deuteric alteration of olivine has been observed (the others being NWA 10416, ALH 77005). The different mantle sources for the parental melts of these three meteorites would suggest many, if not all martian mantle reservoirs have the potential to produce water-rich magmas.

58 GEOSCIENCES↗
DOE OSTI2023

Amorphous Mn2SiO4: A potential manganese phase in the stagnant slab

Abstract Tephroite (Mn2SiO4), together with some manganese (Mn)-rich mineral inclusions, has been found in ophiolite-hosted diamonds, possibly originating from Mn-nodules and sediments that were once deposited on the oceanic floor and later subducted into the deep mantle, which provides evidence for oceanic crustal recycling. However, the state and behavior of tephroite under high-pressure and high-temperature conditions remain poorly understood. In this study, we conducted in situ synchrotron single-crystal X-ray diffraction (XRD) and Raman spectroscopy of synthetic tephroite up to ~30 GPa and ~900 K. The XRD and Raman spectroscopy experiments in this study first show that tephroite undergoes a pressure-induced, irreversible, amorphous transformation above ~20 GPa. Temperature (<900 K) is found to be an insignificant factor governing the process of amorphous transformation. Amorphous tephroite may be a potential phase in a rapidly cooling oceanic lithospheric subduction slab stagnating at the bottom of the mantle transition zone.

Geochemistry & Geophysics↗
DOE OSTI2023

Formation of hydrocarbons favored by high pressure at subduction zone conditions

Subduction zones enable carbon transport to the deep Earth. Inorganic and organic carbon in fluids released from the subducted slab are important in water-rock interactions. However, the potential role of reduced carbon species in fluids during subduction is still unclear. In particular, the pressure, temperature, and oxidation state conducive to the formation of fluid hydrocarbons are poorly understood. Here we focused on the role of pressure influencing the formation of hydrocarbons using diamond anvil cell experiments starting with 0.5 M Ca-acetate solutions over a broad range of pressures, from 1.6 to 4.6 GPa at temperatures of 300 and 350°C. Droplets of immiscible hydrocarbon fluid coexisting with aqueous carbonate or bicarbonate and crystals of calcite or aragonite were formed at peak pressure and temperature conditions in the experiments. Furthermore, greater quantities of hydrocarbons formed at higher pressure as revealed by measuring the in situ volume percent of the droplets. Measurement of the in situ Raman spectra of the co-existing aqueous solutions and analysis of the peak area ratios of acetate to HCO 3 – showed faster decrease at higher pressure, which indicated that the reactions forming hydrocarbons were accelerated by pressure. Compared to previous Na-acetate experiments at 300°C and 3.0 GPa, this study found hydrocarbons that were more methane-rich and had more propane and less isobutane. In experiments at 350°C, isobutane transformed to one or more aromatic hydrocarbons in an immiscible fluid. The air-dried aromatic hydrocarbons were measured using a UV laser, and show peaks of bitumen. Overall, our study supports the hypothesis that high pressures and high temperatures facilitate the possible occurrence of immiscible hydrocarbon fluids in the deep carbon cycle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Moiré Exchange Effect in Twisted WSe 2 /WS 2 Heterobilayer

Moiré superlattices of layered transition metal dichalcogenides are proven to host periodic electron crystals due to strong correlation effects. These electron crystals can also be intertwined with intricate magnetic phenomena. Here, in this Letter, we present our findings on the moiré exchange effect, resulting from the modulation of local magnetic moments by electron crystals within well-aligned WSe 2 /WS 2 heterobilayers. Employing polarization-resolved magneto-optical spectroscopy, we unveil a high-energy excitonic resonance near one hole per moiré unit cell (v=–1), which possesses a giant g factor several times greater than the already very large g factor of the WSe 2 A exciton in this heterostructure. Supported by continuum model calculations, these high-energy states are found to be dark excitons brightened through Umklapp scattering from the moiré mini-Brillouin zone. When the carriers form a Mott insulating state near v=–1, the Coulomb exchange between doped carriers and excitons forms an effective magnetic field with moiré periodicity. This moiré exchange effect gives rise to the observed giant g factor for the excitonic Umklapp state.

36 MATERIALS SCIENCE↗