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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Gaps in topological magnon spectra: Intrinsic versus extrinsic effects

Determining and explaining the presence of a gap at a magnon crossing point is a critical step to characterize the topological properties of a material. An inelastic neutron scattering study of a single crystal is a powerful experimental technique to probe the magnetic excitation spectra of topological materials. Here, we show that when the scattering intensity rapidly disperses in the vicinity of a crossing point, such as a Dirac point, the apparent topological gap size is extremely sensitive to experimental conditions including sample mosaic, resolution, and momentum integration range. In this work, we demonstrate these effects using comprehensive neutron scattering measurements of CrCl 3 . Our measurements confirm the gapless nature of the Dirac magnon in CrCl 3 , but also reveal an artificial, i.e., extrinsic, magnon gap unless the momentum integration range is carefully controlled. Our study provides an explanation of the discrepancies between spectroscopic and first-principles estimates of Dirac magnon gap sizes and provides guidelines for accurate measurement of topological magnon gaps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Large Diffraction-Grade Single Crystal Diamond for Applications at New Generation Synchrotron and FEL X-Ray Sources

As a result of increasing performance of synchrotron and free-electron laser x-ray sources for high-flux applications, a new generation of optics is needed that can support the high energy densities utilized. To achieve this, the Department of Energy (DOW) has sought a commercially available, US-sourced supply of this material. Through a collaborative effort led by WD Advanced Materials (WD AM), in coordination with Euclid Beamlabs and Applied Diamond, Inc., and supported by Argonne National Laboratory, an effort has been made to begin the creation of such a diamond optic supply. Key material and optic parameters were identified, as well as characterization methods. A process of diamond synthesis that satisfies both extrinsic and intrinsic needs of the optics was formulated and demonstrated, and necessary steps to achieve high-quality epitaxy were evaluated and tested. Results of the first steps of this program are provided herein, as well as recommendations for a follow-up effort to complete the program and establish the needed supply of diamond optics for DOE x-ray applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Facet-Dependent Ni Segregation in a Micron-Sized Single-Crystal Li 1.2 Ni 0.2 Mn 0.6 O 2 Cathode

Elemental surface segregation in cathode materials is critical for determining the phase and interfacial reaction between electrode and electrolyte, which consequently affects the electrochemical properties. Single-crystal cathode of Li 1.2 Ni 0.2 Mn 0.6 O 2 and Li 1.2 Ni 0.2 Mn 0.6 O 1.95 F 0.05 with an octahedral morphology of (102) and (003) dominated facets have been manifested to show enhanced electrochemical properties. However, the surface structural features of such single crystals have not been investigated. Herein, using scanning transmission electron microscopy, energy dispersive X-ray spectroscopy, and electron energy loss spectroscopy, we probe the elemental surface segregation characteristics in these single-crystal cathode. We reveal that Ni surface segregation shows dependence on the crystal facet such that it occurs on crystal facets with a mix of cations and anions, but not on the facets with only cations or anions. Furthermore, facet-dependent surface reconstructions are observed, featuring a spinel-like structure at the Ni-rich facet but rock-salt structure at the facet without Ni segregation. The commonly known Mn reduction appears at the single crystal surfaces, more pronounced at the facet without Ni segregation. We further reveal that fluorination leads to the stabilization of surface oxygens. In conclusion, this study provides detailed structural and chemical information about the facet-dependent Ni surface segregation and the resulted phase formation in the rather less explored micron-sized octahedral Li 1.2 Ni 0.2 Mn 0.6 O 2 and Li 1.2 Ni 0.2 Mn 0.6 O 1.95 F 0.05 single crystals, which is key to further exploration of electrochemical properties of cathode in the form of micro-sized single crystal.

25 ENERGY STORAGE↗
DOE OSTI2025

ToF-SIMS spectral analysis of pristine and neutron irradiated single crystal tungsten

Time-of-flight secondary ion mass spectrometry (ToF-SIMS) has many promising features in studying materials including high spatial resolution and high mass accuracy of elements, molecules, and isotopes. Its ability to resolve isotopes is especially attractive in studying transmutation products of single crystal tungsten (SCW) post neutron irradiation. Tungsten (W) is a contender of plasma facing materials (PFMs) due to its high thermal and radiological stability. PFMs to be used in the construction of fusion vessels are subject to high temperature and neutron irradiation, resulting in changes to materials including transmutation, which ultimately impact material mechanical and thermal properties. We used IONTOF TOF.SIMS V instrument equipped with a 30 keV Bi 3 + primary ion beam to study pristine SCW and irradiated SCW speciemens. Scanning electron microscope coupled with focused ion beam (SEM-FIB) was used to reduce the dosage of neutron irradiated tungsten and prepare for specimens for SIMS analysis. Static ToF-SIMS spectra were obtained, and transmutation product peak identification was presented in this work. Identified molecules and molecular fragments were compared against isotope theoretical mass to charge ratios of tungsten, rhenium, osmium, and other relevant products. Our results show that ToF-SIMS provides a viable means to study transmutation products of W post neutron irradiation. Such applications are suitable to investigate transmutation effects on materials that are being considered and developed for fusion pilot plants.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Data Driven Approach to Dislocation-Based Plasticity Models of Face-Centered Cubic Metals

Dislocation dynamics controls plastic deformation, mechanical strength, and failure of crystalline materials. It also governs fatigue resistance under cyclic loading, creep resistance at elevated-temperature, and radiation resistance for reactor applications. There is a compelling need for understanding fundamental dislocation mechanisms for deformation because virtually all structural metals used in energy systems are fabricated to desired forms and shapes by deformation processes. To date, the most outstanding problem in a physics-based multiscale model of crystal plasticity is the lack of quantitative connections between continuum plasticity (CP) models with the lower scale dislocation models. As a result, existing CP models used in engineering applications are still phenomenological, while evidence continues to mount that they can make inaccurate predictions under realistically complex scenarios. This project takes advantage of the recent advances in high-performance discrete dislocation dynamics (DDD) simulations and data science approaches to establish the first fully connected multiscale plasticity model for pure face-centered cubic (FCC) single crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct-bonded diamond membranes for heterogeneous quantum and electronic technologies

Diamond has superlative material properties for a broad range of quantum and electronic technologies. However, heteroepitaxial growth of single crystal diamond remains limited, impeding integration and evolution of diamond-based technologies. Here, we directly bond single-crystal diamond membranes to a wide variety of materials including silicon, fused silica, sapphire, thermal oxide, and lithium niobate. Our bonding process combines customized membrane synthesis, transfer, and dry surface functionalization, allowing for minimal contamination while providing pathways for near unity yield and scalability. We generate bonded crystalline membranes with thickness as low as 10 nm, sub-nm interfacial regions, and nanometer-scale thickness variability over 200 by 200 μm 2 areas. We measure spin coherence times T 2 for nitrogen vacancy centers in 150 nm-thick bonded membranes of up to 623 ± 21 μs, suitable for advanced quantum applications. We demonstrate multiple methods for integrating high quality factor nanophotonic cavities with the diamond heterostructures, highlighting the platform versatility in quantum photonic applications. Furthermore, we show that our ultra-thin diamond membranes are compatible with total internal reflection fluorescence (TIRF) microscopy, which enables interfacing coherent diamond quantum sensors with living cells while rejecting unwanted background luminescence. The processes demonstrated herein provide a full toolkit to synthesize heterogeneous diamond-based hybrid systems for quantum and electronic technologies.

color center↗
DOE OSTI2022

Synthesis of La 2–x Sr x CuO 4 films via atomic layer-by-layer molecular beam epitaxy

Atomic layer-by-layer molecular beam epitaxy (ALL-MBE) is a sophisticated technique to synthesize high-temperature superconductor (HTS) materials. ALL-MBE produces single-crystal HTS films with atomically smooth surfaces and interfaces, as well as precise multilayer heterostructures engineered down to a single atomic layer level. This enables the fabrication of tunnel junctions, nanowires, nanorings, and other HTS devices of interest. Our group has focused on ALL-MBE synthesis and materials science of La 2–x Sr x CuO 4 (LSCO), a representative HTS cuprate. In the past two decades, we have synthesized over three thousand LSCO thin films and characterized them by a range of analytical techniques. Here, we present in full detail a systematic process for the synthesis and engineering of atomically perfect LSCO films. The procedure includes the preparation of substrates, calibration of the elemental sources, the recipe for ALL growth of LSCO films without any secondary-phase precipitates, post-growth annealing of the films, and ex situ film characterization. This report should aid replication and dissemination of this technique of synthesizing single-crystal LSCO films for basic research as well as for HTS electronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Magnetic Texture in Insulating Single Crystal High Entropy Oxide Spinel Films

Magnetic insulators are important materials for a range of next-generation memory and spintronic applications. Structural constraints in this class of devices generally require a clean heterointerface that allows effective magnetic coupling between the insulating layer and the conducting layer. However, there are relatively few examples of magnetic insulators that can be synthesized with surface qualities that would allow these smooth interfaces and precisely tuned interfacial magnetic exchange coupling, which might be applicable at room temperature. In this work, we demonstrate an example of how the configurational complexity in the magnetic insulator layer can be used to realize these properties. The entropy-assisted synthesis is used to create single-crystal (Mg 0.2 Ni 0.2 Fe 0.2 Co 0.2 Cu 0.2 )Fe 2 O 4 films on substrates spanning a range of strain states. These films show smooth surfaces, high resistivity, and strong magnetic responses at room temperature. Furthermore, local and global magnetic measurements further demonstrate how strain can be used to manipulate the magnetic texture and anisotropy. These findings provide insight into how precise magnetic responses can be designed using compositionally complex materials that may find application in next-generation magnetic devices.

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

Stabilization of the Polar Structure and Giant Second-Order Nonlinear Response of Single Crystal γ-NaAs 0.95 Sb 0.05 Se 2

The dearth of suitable materials significantly restricts the practical development of infrared (IR) laser systems with highly efficient and broadband tuning. Recently, γ-NaAsSe 2 is reported, and it exhibits a large nonlinear second-harmonic generation (SHG) coefficient of 590 pm V —1 at 2 µm. However, the crystal growth of γ-NaAsSe 2 is challenging because it undergoes a phase transition to centrosymmetric δ-NaAsSe 2 . Herein, the stabilization of non-centrosymmetric γ-NaAsSe 2 by doping the As site with Sb, which results in γ-NaAs 0.95 Sb 0.05 Se 2 is reported. The congruent melting behavior is confirmed by differential thermal analysis with a melting temperature of 450 °C and crystallization temperature of 415 °C. Single crystals with dimensions of 3 mm × 2 mm are successfully obtained via zone refining and the Bridgman method. The purification of the material plays a significant role in crystal growth and results in a bandgap of 1.78 eV and thermal conductivity of 0.79 Wm —1 K —1 . The single-crystal SHG coefficient of γ-NaAs 0.95 Sb 0.05 Se 2 exhibits an enormous value of |d 11 | = 648 ± 74 pm V —1 , which is comparable to that of γ-NaAsSe 2 and ≈20× larger than that of AgGaSe 2 . Importantly, the bandgap of γ-NaAs 0.95 Sb 0.05 Se 2 (1.78 eV) is similar to that of AgGaSe 2 , thus rendering it highly attractive as a high-performing nonlinear optical material.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrical de-poling and re-poling of relaxor-PbTiO 3 piezoelectric single crystals without heat treatment

Re-poling of unexpected partially depoled piezoelectric materials conventionally needs to be first fully depoled through annealing above their Curie temperature to revive piezoelectric performances. Here, we investigated de-poling and re-poling of Pb(In 1/2 Nb 1/2 )O 3 -Pb(Mg 1/3 Nb 2/3 )O 3 -PbTiO 3 single crystals under electric fields at room temperature. We found that alternating current electric fields with amplitudes near the coercive field at low frequencies (<10 Hz) can be employed to successfully depolarize poled crystals at room temperature. We also demonstrated a reversible polarization switching process with a relaxor-PbTiO 3 single crystal ultrasound transducer without device performance degradations. This experimental observation is supported by phase-field simulation, showing that alternating current electric fields can readily induce de-poling at room temperature, while direct current electric fields induce a transient depoled state only within an uncontrollable short period of time. The findings suggest new strategies for unprecedented in-device tailoring of the polarization states of ferroelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unusual Li 2 O sublimation promotes single-crystal growth and sintering

Li 2 O is rarely used for cathode material synthesis due to its high melting point (1,438 °C). Here we discover that Li 2 O can sublimate at 800-1,000 °C under ambient pressure, opening new possibilities for cathode synthesis. We propose a mechanism that enables synthesis of single crystals-such as LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) or LiNi 0.9 Mn 0.05 Co 0.05 O 2 (NMC90)-without direct contact with Li 2 O salts. We show that Li 2 O vapour successfully converts spent polycrystalline NMC811 into segregated single crystals without milling or post-treatment. The Li 2 O vapour, derived from Li 2 O solids, diffuses rapidly and reacts with precursors, mimicking a molten-salt environment, which facilitates single-crystal growth. The chemical lithiation process continuously drives Li 2 O sublimation, sintering the crystals. Single crystals derived from Li 2 O and fresh precursors or spent polycrystals exhibit outstanding cycling after 1,000 cycles in full cells. The demonstrated Li 2 O sublimation and its universal role in promoting single-crystal growth provides an effective approach for single-crystal synthesis, scale-up and recycling.

25 ENERGY STORAGE↗
DOE OSTI2024

Dehydration kinetics of nanoconfined water in beryl probed by high temperature single crystal synchrotron X-ray diffraction

Understanding changes in material properties through external stimuli plays a key role in validating the expected performance of materials and engineering material properties in a controlled manner. Here, we introduce a fundamental protocol to deduce dehydration reactions kinetics of water confined in nanopore channels, with the cyclosilicate beryl as the scaffold of interest, using time-resolved synchrotron X-ray diffraction (SXRD), in the temperature interval of 298–1038 K. The temperature-dependent intensity (I) of the strongest reflection (112) was used as the crystallite variable. An estimation of an isobaric thermal crystallite coefficient, k, analogous with the isobaric thermal expansion coefficient, established the rate of relative crystallization as a function of temperature, $\frac{∂I}{∂T}$. A plot of lnk and $\frac{1}{T}$ gives rise to two kinetic steps, indicating a slow dehydration stage up to ~ 700 K and a fast dehydration stage up to the investigated temperature 1038 K. The crystal structure of beryl determined up to 1038 K, in temperature increment as small as 10 K, indicates the presence of channel ions Na and Fe and a gradual decrease of water upon heating.

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

Simultaneous enhancements of thermopower and electrical conductivity in quasi-one-dimensional α -YbAlB 4 single crystal

We report the thermoelectric properties of valence fluctuating material α-YbAlB 4 along a-, b-, and c-axes. The temperature dependence of the Seebeck coefficient for all axes shows negative peaks at around 250 K, which is close to the Kondo scale. Interestingly, the absolute value of the Seebeck coefficient along c-axis (-7 μV K -1 at 250 K) is larger than those along a- and b-axes (-50 μV K -1 at 250 K) although the electrical resistivity along c-axis is about four times lower than those along a- and b-axes. As a result, a very large thermoelectric power factor of ~14.5 mW m -1 K -2 is realized along c-axis at 200 K, which is ten times larger than those along a- and b-axes. The anisotropies in electrical resistivity and Seebeck coefficient, respectively, have different origins of Fermi surface and the c-f hybridization, realizing the simultaneous enhancements of thermopower and electrical conductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Light Confinement in Twisted Single-Layer 2D+ Moiré Photonic Crystals and Bilayer Moiré Photonic Crystals

Twisted photonic crystals are photonic analogs of twisted monolayer materials such as graphene and their optical property studies are still in their infancy. This paper reports optical properties of twisted single-layer 2D+ moiré photonic crystals where there is a weak modulation in z direction, and bilayer moiré-overlapping-moiré photonic crystals. In weak-coupling bilayer moiré-overlapping-moiré photonic crystals, the light source is less localized with an increasing twist angle, similar to the results reported by the Harvard research group in References 37 and 38 on twisted bilayer photonic crystals, although there is a gradient pattern in the former case. In a strong-coupling case, however, the light source is tightly localized in AA-stacked region in bilayer PhCs with a large twist angle. For single-layer 2D+ moiré photonic crystals, the light source in Ex polarization can be localized and forms resonance modes when the single-layer 2D+ moiré photonic crystal is integrated on a glass substrate. This study leads to a potential application of 2D+ moiré photonic crystal in future on-chip optoelectronic integration.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Synthesis and ion-irradiation tolerance of the Dy2TiO5 polymorphs

In developing improvements in nuclear fuels, work has been conducted in replacing boron with lanthanides to act as neutron absorbent materials. To further this development for the first time the three major polymorphs of Dy2TiO5 have been fabricated as bulk, single-phase materials in a systematic study. Crystal structure refinement has been carried out from powder x-ray diffraction data, with further structural detail attained via electron diffraction. A cubic phase, defect-pyrochlore, Fd-3m space group, was found with cell parameter a = 10.2996 (1) angstrom and oxygen x48f positional parameter = 0.331 (1). Dy2TiO5 was also fabricated as a bulk, single-phase compound with hexagonal symmetry, P6(3)/mmc space group, with cell parameters a = b = 3.6307(2), c = 11.8963(8) angstrom. The radiation response for each of the polymorphs has been investigated in-situ via 1 MeV Kr - ion-irradiation and transmission electron microscopy characterisation at the IVEM-TANDEM facility, Argonne National Laboratory. Critical temperatures, T-c, for maintaining crystallinity during irradiation were determined and showed Dy2TiO5 with either orthorhombic or cubic symmetry to perform the best, with the lowest T-c values of 711 and 761 K respectively when compared with the hexagonal form. These relatively low T-c values may be attributed to different characteristics for each phase; high anti-site defect formation energy for the orthorhombic symmetry, and the ability to accommodate disorder for the cubic symmetry.

Burnable poison↗
DOE OSTI2023

High Quantum Yield Sensitization of Single Crystal TiO 2 Electrodes with CsPbBr 3 Nanocrystals

Lead halide perovskites are promising materials for solar cells and photodetectors. Nanocrystals of this family of perovskites also have distinct properties. In this study we report the attainment of high quantum yield sensitized photocurrents from stabilized CsPbBr 3 perovskite nanocrystals thermally evaporated onto doped single crystal rutile (110) TiO 2 electrodes. Sensitized photocurrent stabilization was achieved by capping the nanocrystals with a thin NiO x layer and a Au carrier transport and protection layers respectively as well as the judicious choice of solvent and electrolyte.

Materials Science↗