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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Orientation microscopy–assisted grain boundary analysis for protonic ceramic cell electrolytes

Abstract Grain boundaries in protonic ceramic cell (PCC) electrolytes hinder proton transport, reducing interfacial conductivity. In multicomponent PCC electrolytes, the inclusion of sintering aids further accentuates the complexity of grain boundaries. In this study, we synthesize nanocrystalline BaCe 0.4 Zr 0.4 Y 0.1 Yb 0.1 O 3− δ thin films via pulsed laser deposition and analyze their grain boundary character distributions using orientation data collected by precession electron diffraction technique. The results reveal an anisotropic distribution of grain boundary characters, with notably high populations of 180°‐tilt and twist grain boundaries. These findings provide critical insights into identifying the predominant grain boundaries in this PCC electrolyte material, assessing the vast five‐dimensional grain boundary space.

Patel, Sooraj [School of Aerospace and Mechanical ↗
DOE OSTI2025

Flat-band tuning and emergent itinerant magnetism in Sr(Co 1− x Pd x ) 2 As 2

The interplay between magnetism and flat-band (FB) instability is a central theme in quantum materials research. A striking example is the emergence of magnetic order in a nominally nonmagnetic compound when a flat band is tuned near the Fermi energy (E F ). Here, in this study, we investigate this phenomenon in the Pauli paramagnet SrCo 2 As 2 , where an FB associated with Co e g orbitals lies close to E F . Remarkably, a minute substitution of the nonmagnetic element Pd onto the Co site (~2%) induces antiferromagnetic order with a transition temperature as high as T N = 25 K. Temperature- and magnetic-field-dependent magnetic and transport measurements, complemented by zero-field neutron diffraction, reveal a helical magnetic order for x ≤ 0.10 in Sr(Co 1−x Pd x ) 2 As 2 , transitioning to a complex ferromagnetic state at higher Pd concentrations. Spectroscopic evidence and theoretical band structure calculations demonstrate that electron doping shifts the flat band closer to E F , significantly enhancing the Stoner parameter. This enhancement drives a strong ferromagnetic instability, leading to helical magnetic ordering dominated by in-plane ferromagnetic interactions. The emergence of robust magnetic ordering through substitution with nonmagnetic elements is a unique phenomenon that underscores the pivotal role of flat-band instability in tuning magnetism in itinerant systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Decorated Honeycomb Lattice and Successive Magnetic Transitions of the Delafossite Derivative K 4 Ni 5 Te 3 O 16

Here, we report the synthesis and characterization of the delafossite derivative K 4 Ni 5 Te 3 O 16 , which hosts a decorated honeycomb Ni 2+ lattice. Single-crystal X-ray diffraction, electron microscopy, and neutron diffraction establish a noncentrosymmetric Pmm2 crystal structure that combines regular honeycomb units with elongated motifs formed by Ni 2+ trimers along extended edges. Magnetic susceptibility reveals strong antiferromagnetic interactions, while heat capacity measurements identify two successive magnetic transitions at 30 and 12 K. Neutron diffraction shows that these transitions correspond to a progression from partial to full long-range magnetic order on distinct Ni sites, reflecting competition among the various exchange interactions. The resulting magnetic point group, mm2.1′, inherits the lattice polarity and permits high-order magnetoelectric coupling. Consistent with this symmetry, a quadratic magnetic-field-induced polarization is experimentally observed below the magnetic ordering temperature, likely arising from exchange-driven magnetostriction coupled to the polar lattice. These results establish K 4 Ni 5 Te 3 O 16 as an interesting platform for engineering B-site ordering in delafossite derivatives to realize complex quantum magnetism and functional responses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Molecular structure retrieval directly from laboratory-frame photoelectron spectra in laser-induced electron diffraction

Ubiquitous to most molecular scattering methods is the challenge to retrieve bond distance and angle from the scattering signals since this requires convergence of pattern matching algorithms or fitting methods. This problem is typically exacerbated when imaging larger molecules or for dynamic systems with little a priori knowledge. Here, we employ laser-induced electron diffraction (LIED) which is a powerful means to determine the precise atomic configuration of an isolated gas-phase molecule with picometre spatial and attosecond temporal precision. We introduce a simple molecular retrieval method, which is based only on the identification of critical points in the oscillating molecular interference scattering signal that is extracted directly from the laboratory-frame photoelectron spectrum. The method is compared with a Fourier-based retrieval method, and we show that both methods correctly retrieve the asymmetrically stretched and bent field-dressed configuration of the asymmetric top molecule carbonyl sulfide (OCS), which is confirmed by our quantum-classical calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Structure and Magnetism of Co2Ge Nanoparticles

The structural and magnetic properties of Co2Ge nanoparticles (NPs) prepared by the cluster-beam deposition (CBD) technique have been investigated. As-made particles with an average size of 5.5 nm exhibit a mixture of hexagonal and orthorhombic crystal structures. Thermomagnetic measurements showed that the as-made particles are superparamagnetic at room temperature with a blocking temperature (TB) of 20 K. When the particles are annealed at 823 K for 12 h, their size is increased to 13 nm and they develop a new orthorhombic crystal structure, with a Curie temperature (TC) of 815 K. This is drastically different from bulk, which are ferromagnetic at cryogenic temperatures only. X-ray diffraction (XRD) measurements suggest the formation of a new Co-rich orthorhombic phase (OP) with slightly increased c/a ratio in the annealed particles and this is believed to be the reason for the drastic change in their magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Large-area borophene sheets on sacrificial Cu(111) films promoted by recrystallization from subsurface boron

Borophene, an atomically thin covalently bonded boron sheet, has attracted great attention as a novel quantum material because of its structural tunability and potential utilization in flexible and transparent electronics. So far, borophene has been synthesized on silver or copper single crystals, but these substrates are small, very expensive, and unsuitable for study of transport properties or electronics applications. Here, we report synthesis of borophene on nanometer-scale thick Cu(111) films grown on sapphire. We have developed a process of enlarging faceted borophene islands, by repeated submersion of boron into copper at high temperature and resurfacing and re-crystallization at lower temperature. This discovery was enabled by real-time feedback from low-energy electron microscopy and diffraction. We demonstrate synthesis of borophene as faceted micrometer-size monocrystal islands or as full-monolayer sheets. The process is scalable to wafer size; moreover, Cu films could be sacrificed and sapphire reused. Our work opens the door for new experiments and brings applications one step closer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Structural, electronic, and magnetic properties of nearly ideal J eff = 1/2 iridium halides

Heavy transition metal magnets with J e f f = 1 2 electronic ground states have attracted recent interest due to their penchant for hosting new classes of quantum spin liquids and superconductors. Unfortunately, model systems with ideal J e f f = 1 2 states are scarce due to the importance of noncubic local distortions in most candidate materials. In this work, we identify a family of iridium halide systems [i.e., K 2 Ir Cl 6 , K 2 Ir Br 6 , ( NH 4 ) 2 Ir Cl 6 , and Na 2 Ir Cl 6 · 6 ( H 2 O ) ] with Ir 4 + electronic ground states exhibiting extremely small deviations from the ideal J e f f = 1 2 limit. We also find ordered magnetic ground states for the three anhydrous systems, with single-crystal neutron diffraction on K 2 Ir Br 6 revealing type-I antiferromagnetism. This spin configuration is consistent with expectations for significant Kitaev exchange in a face-centered-cubic magnet. This work establishes that incorporating isolated Ir X 6 octahedra in materials, where X is a halogen ion with a low electronegativity, is an effective design principle for realizing unprecedented proximity to the pure J e f f = 1 2 state. However, at the same time, we highlight undeniable deviations from this ideal state, even in clean materials with ideal Ir X 6 octahedra as inferred from the global cubic crystal structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Epitaxial stabilization of thin films of the frustrated Ge-based spinels

Frustrated magnets can host numerous exotic many-body quantum and topological phenomena. GeNi 2 O 4 is a three-dimensional S=1 frustrated magnet with an unusual two-stage transition to the two-dimensional antiferromagnetic ground state, while GeCu 2 O 4 is a high-pressure phase with a strongly tetragonally elongated spinel structure and magnetic lattice formed by S=1/2 CuO 2 linear chains with frustrated interchain exchange interactions and exotic magnetic behavior. Here, we report on the thin-film epitaxial stabilization of these two compounds. The developed growth mode, surface morphology, crystal structure, and copper valence state were characterized by in situ reflection high-energy electron diffraction, atomic force microscopy, x-ray reflectivity, x-ray diffraction, x-ray photoelectron spectroscopy, and resonant x-ray absorption spectroscopy. Our results pave an alternative route to the comprehensive investigation of the puzzling magnetic properties of these compounds and the exploration of emergent features driven by strain.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Determining and Controlling the Magnesium Composition in CdTe/CdMgTe Heterostructures

The relationships between Mg composition, band gap, and lattice characteristics are investigated for Cd 1-x Mg x Te barrier layers using a combination of cathodoluminescence, energy dispersive x-ray spectroscopy, variable angle spectral ellipsometry, and atom probe tomography. The use of a simplified, yet accurate, variable angle spectral ellipsometry analysis is shown to be appropriate for fast determination of composition in thin Cd 1-x Mg x Te layers. The validity of using high-resolution x-ray diffraction for CdTe/Cd 1-x Mg x Te double heterostructures is discussed. Furthermore, the stability of CdTe/Cd 1-x Mg x Te heterostructures are investigated with respect to thermal processing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Magnetic anisotropy and spin scattering in (La 2/3 Sr 1/3 )MnO 3 /CaRuO 3 bilayers

Complex ferromagnetic oxides have been identified as possible candidate materials for sources of spin currents. Here we study bilayers of ferromagnetic (La 2/3 Sr 1/3 )MnO 3 (LSMO) and metallic CaRuO 3 (CRO) on LSAT substrates as a model system for spin pumping. Ferromagnetic resonance (FMR) measurements of these bilayers show evidence of spin pumping across the interface in the form of an increase in Gilbert damping with the addition of CRO. FMR indicates that the presence of CRO modifies the magnetic anisotropy of the LSMO. By increasing CRO thickness, we find a reduction of the out-of-plane anisotropy and simultaneous rotation of the easy axis within the plane, from the $\langle$110$\rangle$ to $\langle$100$\rangle$ axis. The evolution of magnetic anisotropy determined by FMR disagrees with that measured by bulk SQUID magnetometry and is accompanied by structural distortions in the LSMO layer as measured by x-ray diffraction, thus suggesting a change in magnetic anisotropy attributed to structural distortions imposed on LSMO by CRO. These results suggest that while LSMO and CRO remain promising candidates for efficient pure spin current generation and detection, respectively, epitaxial integration of perovskites will cause additional changes which must be accounted for in spintronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Chemical disorder and spin-liquid-like magnetism in the van der Waals layered 5 d transition metal halide Os 0.55 Cl 2

Here, single crystals of the van der Waals layered 5d transition-metal compound Os 0.55 Cl 2 were grown and characterized by x-ray diffraction, magnetization and heat-capacity measurements, and atomic resolution electron microscopy. The crystals are stable in air and easily cleaved. The structure is derived from the CdCl 2 structure type, with triangular layers of transition metal sites coordinated by edge-sharing octahedra of Cl and separated by a van der Waals gap. On average, only 55% of the metal sites are occupied by Os, and evidence for short- and long-ranged vacancy orders is observed by diffraction and real-space imaging. Magnetization data indicate magnetocrystalline anisotropy due to spin-orbit coupling, antiferromagnetic correlations, and no sign of magnetic order or spin freezing down to 0.4 K. Heat-capacity measurements in applied magnetic fields show only a broad, field-dependent anomaly. The magnetic susceptibility and heat capacity obey power laws at low temperature and low field with exponents close to 0.5. The power law behaviors of the low-temperature heat capacity and magnetic susceptibility suggest gapless magnetic fluctuations prevent spin freezing or ordering in Os 0.55 Cl 2 . Divergence of the magnetic Gruneisen parameter indicates nearness to a magnetic quantum critical point. Similarities to behaviors of spin-liquid materials are noted, and in total the findings suggest Os 0.55 Cl 2 may be an example of a quantum spin liquid in the limit of strong chemical disorder.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning

Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of current approaches, we predict the results of an upcoming ultrafast diffraction experiment on the photodynamics of cyclobutanone after excitation to the lowest lying Rydberg state (S 2 ). A picosecond of nonadiabatic dynamics is described with ab initio multiple spawning. Herein we use both time dependent density functional theory (TDDFT) and equation-of-motion coupled cluster singles and doubles (EOM-CCSD) theory for the underlying electronic structure theory. We find that the lifetime of the S 2 state is more than a picosecond (with both TDDFT and EOM-CCSD). The predicted ultrafast electron diffraction spectrum exhibits numerous structural features, but weak time dependence over the course of the simulations.

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

Synthesis and Crystal Structure of the Zintl Phases NaSrSb, NaBaSb and NaEuSb

This work details the synthesis and the crystal structures of the ternary compounds NaSrSb, NaBaSb and NaEuSb. They are isostructural and adopt the hexagonal ZrNiAl-type structure (space group P6¯2m; Pearson code hP9). The structure determination in all three cases was performed using single-crystal X-ray diffraction methods. The structure features isolated Sb3– anions arranged in layers stacked along the crystallographic c-axis. In the interstices, alkali and alkaline-earth metal cations are found in tetrahedral and square pyramidal coordination environments, respectively. The formal partitioning of the valence electrons adheres to the valence rules, i.e., Na+Sr2+Sb3–, Na+Ba2+Sb3– and Na+Eu2+Sb3– can be considered as Zintl phases with intrinsic semiconductor behavior. Electronic band structure calculations conducted for NaBaSb are consistent with this notion and show a direct gap of approx. 0.9 eV. Additionally, the calculations hint at possible inverted Dirac cones, a feature that is reminiscent of topological quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Extended temperature regions of multiferroicity in nanoscale CuO

We have measured the magnetic susceptibility and heat capacity of CuO nanoparticles (16 nm) from 2 K to 400 K using a Quantum Design Physical Properties Measurement System (PPMS). The magnetization curves, acquired at various field strengths from 0 Oe to 50 kOe, are similar to literature data of bulk and nanoscale CuO showing a minimum at about 150 K, an upturn as temperature approaches 0 K, and a broad maximum at high temperatures extending beyond 400 K. The heat capacity data between 200 K and 400 K show several broad peaks. The number of these peaks and the temperatures at which they occur differ significantly from the magnetic transitions known to exist in bulk CuO. To further investigate these transitions in nanoscale CuO, we performed temperature dependent x-ray diffraction (XRD) at temperatures from 90 K to 700 K from which lattice parameters as a function of temperature were derived using a Rietveld refinement. Although no phase transitions were observed in these data, changes in the slopes of the lattice parameters are apparent at the transition temperatures observed in the heat capacity and susceptibility measurements. The various transitions in the heat capacity data are attributed to competing ferromagnetic and antiferromagnetic interactions caused by structural properties that are unique to nanophase CuO, and the temperature range of multiferroicity in nanoscale CuO is shown to extend to temperatures higher than those observed for bulk CuO. The heat capacity and temperature dependent XRD measurements are the first of their kind to be reported for CuO nanoparticles.

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

Stabilized Synthesis of 2D Verbeekite: Monoclinic PdSe 2 Crystals with High Mobility and In-Plane Optical and Electrical Anisotropy

PdSe 2 has a layered structure with an unusual, puckered Cairo pentagonal tiling. Its atomic bond configuration features planar 4-fold-coordinated Pd atoms and intralayer Se–Se bonds that enable polymorphic phases with distinct electronic and quantum properties, especially when atomically thin. PdSe 2 is conventionally orthorhombic, and direct synthesis of its metastable polymorphic phases is still a challenge. Here, we report an ambient-pressure chemical vapor deposition approach to synthesize metastable monoclinic PdSe 2 . Monoclinic PdSe 2 is shown to be synthesized selectively under Se-deficient conditions that induce Se vacancies. These defects are shown by first-principles density functional theory calculations to reduce the free energy of the metastable monoclinic phase, thereby stabilizing it during synthesis. Further, the structure and composition of the monoclinic PdSe 2 crystals are identified and characterized by scanning transmission electron microscopy imaging, convergent beam electron diffraction, and electron energy loss spectroscopy. Polarized Raman spectroscopy of the monoclinic PdSe 2 flakes reveals their strong in-plane optical anisotropy. Electrical transport measurements show that the monoclinic PdSe 2 exhibits n-type charge carrier conduction with electron mobilities up to ~298 cm 2 V –1 s –1 and a strong in-plane electron mobility anisotropy of ~1.9. The defect-mediated growth pathway identified in this work is promising for phase-selective direct synthesis of other 2D transition metal dichalcogenides.

2D material↗
DOE OSTI2025

Epitaxial PbGeSe thin films and their photoluminescence in the mid-wave infrared

PbSe is a narrow bandgap IV–VI compound semiconductor with application in mid-wave infrared optoelectronics, thermoelectrics, and quantum devices. Alkaline-earth or rare-earth elements such as Sr and Eu can substitute Pb to widen the bandgap of PbSe in heterostructure devices, but they come with challenges such as deteriorating optical and electronic properties, even in dilute concentrations due to their dissimilar atomic nature. We substitute Pb instead with column IV Ge and assess the potential of rocksalt phase PbGeSe as a wider bandgap semiconductor in thin films grown by molecular beam epitaxy on GaAs substrates. Low sticking of GeSe adatoms requires synthesis temperatures below 260 °C to incorporate Ge, but this yields poor structural and compositional uniformity as determined by x-ray diffraction. Consequently, as-grown films in the range Pb0.94Ge0.06Se–Pb0.83Ge0.17Se (6%–17% Ge) show much less bandgap widening in photoluminescence than prior work on bulk crystals using absorption. We observe that post-growth rapid thermal annealing at temperatures of 375–450 °C improves the crystal quality and recovers bandgap widening. Rapid interdiffusion of Ge during annealing, however, remains a challenge in harnessing such PbGeSe materials for compositionally sharp heterostructures. Annealed 17% Ge films emit light at 3–3.1 μm with a minimal shift in wavelength vs temperature. These samples are wider in bandgap than PbSe films by 55 meV at room temperature, and the widening increases to 160 meV at 80 K, thanks to sharply different dependence of bandgap on temperature in PbSe vs PbGeSe.

Xiao, Kelly (ORCID:0000000321000838)↗
DOE OSTI2024

Three-dimensional structure of buried heterointerfaces revealed by multislice ptychography

Here, we report on the three-dimensional (3D) structure determination of a twisted hexagonal boron nitride (h-BN) heterointerface from a single-view dataset using multislice ptychography. We identify the buried heterointerface between two twisted h-BN flakes with a lateral resolution of 0.57 Å and a depth resolution of 2.5 nm. The latter represents a significant improvement (∼2.7 times) over the aperture-limited depth resolution of incoherent imaging modes, such as annular-dark-field scanning transmission electron microscopy. This improvement is attributed to the diffraction signal extending beyond the aperture edge, with the depth resolution set by the curvature of the Ewald sphere. Future advancements in this approach could enhance the depth resolution to the subnanometer level and enable the identification of individual dopants, defects, and color centers in twisted heterointerfaces and other materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Ultrafast radiographic imaging and tracking: An overview of instruments, methods, data, and applications

Ultrafast radiographic imaging and tracking (U-RadIT) use state-of-the-art ionizing particle and light sources to experimentally study sub-nanosecond transients or dynamic processes in physics, chemistry, biology, geology, materials science and other fields. These processes are fundamental to modern technologies and applications, such as nuclear fusion energy, advanced manufacturing, communication, and green transportation, which often involve one mole or more atoms and elementary particles, and thus are challenging to compute by using the first principles of quantum physics or other forward models. One of the central problems in U-RadIT is to optimize information yield through, e.g. high-luminosity X-ray and particle sources, efficient imaging and tracking detectors, novel methods to collect data, and large-bandwidth online and offline data processing, regulated by the underlying physics, statistics, and computing power. We review and highlight recent progress in: (a.) Detectors such as high-speed complementary metal-oxide semiconductor (CMOS) cameras, hybrid pixelated array detectors integrated with Timepix4 and other application-specific integrated circuits (ASICs), and digital photon detectors; (b.) U-RadIT modalities such as dynamic phase contrast imaging, dynamic diffractive imaging, and four-dimensional (4D) particle tracking; (c.) U-RadIT data and algorithms such as neural networks and machine learning, and (d.) Applications in ultrafast dynamic material science using XFELs, synchrotrons and laser-driven sources. Hardware-centric approaches to U-RadIT optimization are constrained by detector material properties, low signal-to-noise ratio, high cost and long development cycles of critical hardware components such as ASICs. Interpretation of experimental data, including comparisons with forward models, is frequently hindered by sparse measurements, model and measurement uncertainties, and noise. Alternatively, U-RadIT make increasing use of data science and machine learning algorithms, including experimental implementations of compressed sensing. Machine learning and artificial intelligence approaches, refined by physics and materials information, may also contribute significantly to data interpretation, uncertainty quantification and U-RadIT optimization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗