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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Competing magnetic phases in Li-Fe-Ge kagome systems

Competing interlayer magnetic interactions in kagome magnets can lead to diverse magnetic phases, which enable promising topological or quantum material properties. In this work, the electronic structure and magnetic properties are studied using first-principles calculations for the Li⁢Fe6⁢G⁡e6, Li⁢Fe6⁢G⁡e4, and Li⁢Fe6⁢G⁡e5 compounds sharing the kagome F⁡e3⁢Ge layer motif but with different interlayer arrangements. For Li⁢Fe6⁢G⁡e4 and Li⁢Fe6⁢G⁡e5, the predicted magnetic ground states are collinear antiferromagnetic (AFM) states involving a mix of ferromagnetic (FM) and AFM interlayer orientations. In contrast, for Li⁢Fe6⁢G⁡e6, an incommensurate cycloidal spin spiral ground state is stabilized, although its energy is close to a collinear A-type AFM state. The analysis of magnetic RKKY exchange coupling confirms the results of calculations. The values of atomic magnetic moments are in good agreement with existing experimental estimations. Our experiments on Li⁢Fe6⁢G⁡e6 single crystals reveals AFM ordering at ∼540 K and transition to another magnetic phase with a small FM component, possibly with spin canting, below ∼270 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Competing magnetic phases in Cr 3+𝛿 ⁢Te 4 are spatially segregated

Cr 1+𝑥⁢ Te 2 is a self-intercalated van der Waals system that is of current interest for its room-temperature room-temperature ferromagnetic (FM) phases and tunable topological properties. In bulk samples, the strain from the interstitial Cr ions leads to distinct structural phases for different ranges of 𝑥. Early neutron powder diffraction (NPD) measurements on the monoclinic phase Cr 3 ⁢Te 4 (𝑥=0.5) presented evidence for competing FM and antiferromagnetic (AFM) phases. Here we apply neutron diffraction to a single crystal of Cr 3+𝛿 ⁢Te 4 with 𝛿=−0.10 and discover that it consists of two distinct monoclinic phases, one with FM order below 𝑇 C ≈321 K and another that develops AFM order below 𝑇 N ≈86 K. In contrast, we find that a crystal with 𝛿=−0.26 exhibits only FM order below 𝑇 C ≈285 K. The single-crystal analysis is complemented by results obtained with NPD, x-ray powder diffraction, and transmission electron microscopy (TEM) measurements on the 𝛿=−0.10 composition. From observations of spontaneous magnetostriction of opposite sign at 𝑇 C and 𝑇 N , along with the TEM evidence for both monoclinic phases in a single thin ( ≈100 nm) grain, we conclude that the two phases must have a fine-grained ( ≲100 nm) intergrowth character, as might occur from high-temperature spinodal decomposition during the growth process. Calculations of the relaxed lattice structures for the FM and AFM phases with density functional theory provide a rationalization of the observed spontaneous magnetostrictions. Correlations between the magnitude and orientation of the magnetic moments with lattice parameter variation demonstrate that the magnetic orders are sensitive to strain, thus explaining why magnetic ordering temperatures and anisotropies can be different between bulk and thin-film samples, when the latter are subject to epitaxial strain. Our results point to the need to investigate the supposed coexistence FM and AFM phases reported elsewhere in the Cr 1+𝑥 ⁢Te 2 system, such as in the Cr 5 ⁢Te 8 phase (𝑥=0.25).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Odd-Parity Magnetism Driven by Antiferromagnetic Exchange

Realizing odd-parity, time-reversal-preserving, nonrelativistic spin splitting is a central goal for spintronics applications. We propose a group-theory-based microscopic framework to induce odd-parity spin splitting from coplanar antiferromagnetic (AFM) states without spin-orbit coupling (SOC). We develop phenomenological models for 421 conventional period-doubling AFM systems in nonsymmorphic space groups and construct minimal microscopic models for 119 of these. We find that these AFM states can attain three possible competing ground states. These ground states all break symmetries in addition to those broken by the usual AFM order. Specifically, they give rise to either odd-parity spin-splitting, nematic order, or scalar odd-parity order related to multiferroicity. Our microscopic theories reveal that the odd-parity spin-splitting energy scale is generically large and further reveal that the scalar odd-parity order gives a nonzero Berry curvature dipole without SOC. We identify 67 materials in the Magndata database for which our theory applies. We provide density-functional theory (DFT) calculations on Fe-based materials that reveal an ℎ-wave spin splitting consistent with our symmetry arguments and apply our microscopic model to determine the nonrelativistic Edelstein response for CeNiAsO.

Antiferromagnets↗
DOE OSTI2021

Operando Topography and Mechanical Property Mapping of CO 2 Reduction Gas-Diffusion Electrodes Operating at High Current Densities

Electrochemical atomic force microscopy (EC-AFM) enables measurement of electrode topography and mechanical properties during electrochemical reactions. However, for aqueous-based reactions that make gas products, such as CO 2 reduction and water splitting into CO/H 2 , current densities below 1 mA cm −2 have been necessary to prevent formation of bubbles at the electrode; such bubbles can stick to the AFM probe and prevent further AFM imaging. Here, we demonstrate a novel cell design with a gas-diffusion electrode (GDE) to exhaust the gas products, thereby enabling high current density EC-AFM measurements at 1, 10, and 100 mA cm −2 that are not disturbed by bubble formation at the electrode surface. These experiments revealed a stable morphological structure of Cu catalysts deposited on GDEs during high current density operation. Systematic spatially resolved maps of deformation and adhesion showed no signs of a gas-liquid interface between catalyst particles of the GDE.

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

Antiferromagnetic-configuration–dependent high harmonic generation in bilayer CrI 3

Abstract Bilayer CrI 3 accommodates both interlayer antiferromagnetic (AFM) and intralayer ferromagnetic couplings. Different alignments of intralayer ferromagnetic orders would lead to almost degenerate AFM configurations, which are insensitive to conventional techniques such as VSM and magneto-optical Kerr effect. Here, we demonstrate high harmonic generation (HHG) as a feasible means to detect the AFM configurations in bilayer CrI 3 with AB and stacking orders. When the intralayer magnetic moments are aligned along the z -axis, the AB stacked bilayer CrI 3 cancels the 3 n -order harmonics under the circularly polarized laser field. However, the stacked bilayer contains both even and odd harmonic. The 3 n -order harmonics are recovered as the intralayer magnetic moments of AB bilayer are in-plane aligned. For an in-plane linearly polarized laser field, the stacking bilayer with the magnetic moments along the x -axis contains both the even and odd harmonics in each component. However, when the magnetic moments are along the y -axis, the perpendicular component of HHG cancels out for the linearly polarized laser field along the x -axis. More interestingly, when the linearly polarized laser field is along the y -axis, the parallel component includes only the odd harmonics while the perpendicular component contains only the even harmonics. Our study provides HHG as a potential tool to detect AFM configurations.

Physics↗
DOE OSTI2026

MnRhBi3: A Cleavable Antiferromagnetic Metal

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (Chem. Mater. 2024, 36, 11306-11316). The calculations characterize MnRhBi3, an orthorhombic (Cmmm) van der Waals-layered intermetallic compound that cleaves easily between neighboring Bi layers. The dataset is organized into three calculation types: (i) Bulk: Structural relaxations of the periodic MnRhBi3 crystal in antiferromagnetic (AFM) and ferromagnetic (FM) configurations, using the vdW-DF-optB86b functional. These provide the equilibrium lattice constants, magnetic energy differences (AFM is 0.5 meV/f.u. lower than FM), and magnetic moments (4.4 µB/Mn, 0.17 µB/Rh, 0.18 µB/Bi) reported in Table 1 of the main text. (ii) Slab: Same magnetic configurations computed with an 18 Ang vacuum layer introduced between Bi layers, used to calculate the cleavage energy Ec = 0.56 J/m2 (AFM) and 0.57 J/m2 (FM), establishing MnRhBi3 as a van der Waals-layered material comparable to graphite, MoS2, and CrI3. (iii) ELF: Single-point calculation on the relaxed bulk AFM geometry with LELF=.TRUE., producing the ELFCAR file used to generate electron localization function isosurfaces and contour maps (Fig. 2, main text) showing Bi lone pairs directed into the van der Waals gaps. All folders contain CONTCAR, INCAR, KPOINTS, OUTCAR, and POSCAR. The ELF/ folder additionally contains ELFCAR. Calculations were performed using VASP 6.3.2 with PBE + vdW-DF-optB86b, PAW potentials, and an energy cutoff of 800 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Plutonium Dedicated Surface Probe Microscopy Capability

An atomic force microscope (AFM) equipped with gas dosing capabilities and a scanning tunneling microscope (STM) housed within a vacuum chamber with Pu sputtering capabilities and the potential for rapid heating via electron bombardment have been devised for investigations of Pu surface aging (such as oxidation, corrosion, and self-irradiation damage), reactivity, and rapid heating. These instruments are capable of probing Pu surface areas ranging from a fractions of nm2 (STM) to hundreds of μm2 (AFM) to obtain three dimensional imaging of surface microstructure and morphology, as well as mapping of the local electronic structure (i.e., the occupied and unoccupied electronic states), surface chemical, and mechanical properties. A detailed description of our surface probe microscopy (SPM) capability, specifically designed for handling of Pu coupons is given in the references. In FY20, four tasks have been undertaken: Resumed maintenance of Pu AFM and modification of STM capabilities including calibration, annual measurement of Pu surface, and implementation of additional instrumentation for rapid heating effort; Analyzed AFM FY19 gas dosing experiment data of 7 at% gallium-stabilized δ-phase Pu (δ-Pu) coupon; Determined the direction of future gas dosing experiments to investigate reversibility of surface features; and, Published a paper titled "Effects of ion sputtering on plutonium surfaces" in the Journal of Nuclear Materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Helimagnetism in MnBi 2 Se 4 Driven by Spin-Frustrating Interactions Between Antiferromagnetic Chains

We report the magnetic properties and magnetic structure determination for a linear-chain antiferromagnet, MnBi 2 Se 4 . The crystal structure of this material contains chains of edge-sharing MnSe 6 octahedra separated by Bi atoms. The magnetic behavior is dominated by intrachain antiferromagnetic (AFM) interactions, as demonstrated by the negative Weiss constant of –74 K obtained by the Curie–Weiss fit of the paramagnetic susceptibility measured along the easy-axis magnetization direction. The relative shift of adjacent chains by one-half of the chain period causes spin frustration due to interchain AFM coupling, which leads to AFM ordering at TN = 15 K. Neutron diffraction studies reveal that the AFM ordered state exhibits an incommensurate helimagnetic structure with the propagation vector k = (0, 0.356, 0). The Mn moments are arranged perpendicular to the chain propagation direction (the crystallographic b axis), and the turn angle around the helix is 128°. The magnetic properties of MnBi2Se4 are discussed in comparison to other linear-chain antiferromagnets based on ternary mixed-metal halides and chalcogenides.

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

Adaptive Scalpel Scanning Probe Microscopy for Enhanced Volumetric Sensing in Tomographic Analysis

Controlling nanoscale tip‐induced material removal is crucial for achieving atomic‐level precision in tomographic sensing with atomic force microscopy (AFM). While advances have enabled volumetric probing of conductive features with nanometer accuracy in solid‐state devices, materials, and photovoltaics, limitations in spatial resolution and volumetric sensitivity persist. This work identifies and addresses in‐plane and vertical tip‐sample junction leakage as sources of parasitic contrast in tomographic AFM, hindering real‐space 3D reconstructions. Novel strategies are proposed to overcome these limitations. First, the contrast mechanisms analyzing nanosized conductive features are explored when confining current collection purely to in‐plane transport, thus allowing reconstruction with a reduction in the overestimation of the lateral dimensions. Furthermore, an adaptive tip‐sample biasing scheme is demonstrated for the mitigation of a class of artefacts induced by the high electric field inside the thin oxide when volumetrically reduced. This significantly enhances vertical sensitivity by approaching the intrinsic limits set by quantum tunneling processes, allowing detailed depth analysis in thin dielectrics. The effectiveness of these methods is showcased in tomographic reconstructions of conductive filaments in valence change memory, highlighting the potential for application in nanoelectronics devices and bulk materials and unlocking new limits for tomographic AFM.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Crystallization Mechanisms of Poly(vinylidene Fluoride- co -chlorotrifluoroethylene): Nucleation Transitions, Growth Kinetics, and Microstructure Evolution

The crystallization kinetics of FK-800, a commercial semicrystalline copolymer of chlorotrifluoroethylene and vinylidene fluoride (poly(CTFE-co-VDF)), dictate its microstructure and functional performance. Crystallization occurs between the glass transition (T g ≈ 31 °C) and melting point (T m ≈ 110 °C), with grain boundaries playing a key role in applications such as memristors, where they regulate filament growth. This study integrates in situ atomic force microscopy (AFM), grazing-incidence wide-angle X-ray scattering (GIWAXS), and differential scanning calorimetry (DSC) to characterize nucleation, growth, and morphology across the full crystallization window. Hot-stage AFM reveals a transition from homogeneous to heterogeneous nucleation near 45 °C and a shift from reaction-limited to diffusion-limited growth above 60 °C. Kinetics are analyzed using Lauritzen–Hoffman, Turnbull–Fisher, and Avrami models to extract surface free energies and activation barriers. A multiscale modeling framework is developed in which nucleation densities and growth rates measured by AFM are used to reconstruct Avrami kinetics, which are then validated against coverage data, and extrapolated to predict bulk crystallization behavior observed by DSC. GIWAXS confirms a primarily flat-on chain orientation at all temperatures, linking orientation to domain morphology. This integrative approach quantitatively connects nanoscale crystallization dynamics with macroscopic phase evolution, establishing a quantitative framework for modeling crystallization across time, temperature, and length scales.

Crystallization↗
DOE OSTI2022

Imaging Phase Segregation in Nanoscale Li x CoO 2 Single Particles

Li x CoO 2 (LCO) is a common battery cathode material that has recently emerged as a promising material for other applications including electrocatalysis and as electrochemical random access memory (ECRAM). During charge– discharge cycling LCO exhibits phase transformations that are significantly complicated by electron correlation. While the bulk phase diagram for an ensemble of battery particles has been studied extensively, it remains unclear how these phases scale to nanometer dimensions and the effects of strain and diffusional anisotropy at the single-particle scale. Understanding these effects is critical to modeling battery performance and for predicting the scalability and performance of electrocatalysts and ECRAM. Here we investigate isolated, epitaxial LiCoO 2 islands grown by pulsed laser deposition. After electrochemical cycling of the islands, conductive atomic force microscopy (c-AFM) is used to image the spatial distribution of conductive and insulating phases. Above 20 nm island thicknesses, we observe a kinetically arrested state in which the phase boundary is perpendicular to the Li-planes; we propose a model and present image analysis results that show smaller LCO islands have a higher conductive fraction than larger area islands, and the overall conductive fraction is consistent with the lithiation state. Thinner islands (14 nm), with a larger surface to volume ratio, are found to exhibit a striping pattern, which suggests surface energy can dominate below a critical dimension. When increasing force is applied through the AFM tip to strain the LCO islands, significant shifts in current flow are observed, and underlying mechanisms for this behavior are discussed. The c-AFM images are compared with photoemission electron microscopy images, which are used to acquire statistics across hundreds of particles. Finally, the results indicate that strain and morphology become more critical to electrochemical performance as particles approach nanometer dimensions.

25 ENERGY STORAGE↗
DOE OSTI2020

Soft sample deformation, damage and induced electromechanical property changes in contact- and tapping-mode atomic force microscopy

Probe-induced soft sample damage in atomic force microscopy (AFM), as well as the resulting alteration of local mechanical and electrical properties of the material are explored, specifically comparing contact-mode and intermittent-contact-mode imaging methods. In our experiments, performed on conductive polymer films, induced changes are present in contact-mode imaging while they are negligible or absent in tapping-mode imaging. Here, to understand this result, a viscoelastic parameter extraction is performed, which suggests that permanent sample deformation can readily occur for tip-sample interactions with a duration on the timescale of contact-mode interactions. Using the extracted viscoelastic parameters, a dynamic AFM simulation is conducted, which suggests that the material responds more elastically with reduced or absent sample damage in tapping-mode AFM, due to the higher rate of mechanical deformation and shorter timescales.

42 ENGINEERING↗
DOE OSTI2025

Discovery of an Intrinsic Antiferromagnetic Semiconductor EuSc 2 Te 4 With Magnetism‐Driven Nonlinear Transport

Magnetic topological materials have recently emerged as a promising platform for studying quantum geometry by the nonlinear transport in thin film devices. In this work, an antiferromagnetic (AFM) semiconductor EuSc₂Te₄ as the first bulk crystal that exhibits quantum geometry-driven nonlinear transport is reported. This material crystallizes into an orthorhombic lattice with AFM order below 5.2 K and a bandgap of less than 50 meV. The calculated band structure aligns with the angle-resolved photoemission spectroscopy spectrum. The AFM order preserves combined space-time inversion symmetry but breaks both spatial inversion and time-reversal symmetry, leading to the nonlinear Hall effect (NLHE). Nonlinear Hall voltage measured in bulk crystals appears at zero field, peaks near the spin-flop transition as the field increases, and then diminishes as the spin moments align into a ferromagnetic order. This field dependence, along with the scaling analysis of the nonlinear Hall conductivity, suggests that the NLHE of EuSc₂Te₄ involves contributions from quantum metric, in addition to extrinsic contributions, such as spin scattering and junction effects. Furthermore, this NLHE is found to have the functionality of broadband frequency mixing, indicating its potential applications in electronics. This work reveals a new avenue for studying magnetism-induced nonlinear transport in magnetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Topological Antiferromagnetic Van der Waals Phase in Topological Insulator/Ferromagnet Heterostructures Synthesized by a CMOS-Compatible Sputtering Technique

Breaking time-reversal symmetry by introducing magnetic order, thereby opening a gap in the topological surface state bands, is essential for realizing useful topological properties such as the quantum anomalous Hall and axion insulator states. In this work, a novel topological antiferromagnetic (AFM) phase is created at the interface of a sputtered, c-axis-oriented, topological insulator/ferromagnet heterostructure—Bi 2 Te 3 /Ni 80 Fe 20 because of diffusion of Ni in Bi 2 Te 3 (Ni-Bi 2 Te 3 ). The AFM property of the Ni-Bi2Te3 interfacial layer is established by observation of spontaneous exchange bias in the magnetic hysteresis loop and compensated moments in the depth profile of the magnetization using polarized neutron reflectometry. Analysis of the structural and chemical properties of the Ni-Bi2Te3 layer is carried out using selected-area electron diffraction, electron energy loss spectroscopy, and X-ray photoelectron spectroscopy. These studies, in parallel with first-principles calculations, indicate a solid-state chemical reaction that leads to the formation of Ni=Te bonds and the presence of topological antiferromagnetic (AFM) compound NiBi 2 Te 4 in the Ni-Bi 2 Te 3 interface layer. The Neél temperature of the Ni-Bi 2 Te 3 layer is ≈ 63 K, which is higher than that of typical magnetic topological insulators (MTIs). The presented results provide a pathway toward industrial complementary metal-oxide-semiconductor (CMOS)-process-compatible sputtered-MTI heterostructures, leading to novel materials for topological quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Photocurrent Spectroscopy of Dark Magnetic Excitons in 2D Multiferroic NiI 2

Abstract Two‐dimensional (2D) antiferromagnetic (AFM) semiconductors are promising components of opto‐spintronic devices due to terahertz operation frequencies and minimal interactions with stray fields. However, the lack of net magnetization significantly limits the number of experimental techniques available to study the relationship between magnetic order and semiconducting properties. Here, they demonstrate conditions under which photocurrent spectroscopy can be employed to study many‐body magnetic excitons in the 2D AFM semiconductor NiI 2 . The use of photocurrent spectroscopy enables the detection of optically dark magnetic excitons down to bilayer thickness, revealing a high degree of linear polarization that is coupled to the underlying helical AFM order of NiI 2 . In addition to probing the coupling between magnetic order and dark excitons, this work provides strong evidence for the multiferroicity of NiI 2 down to bilayer thickness, thus demonstrating the utility of photocurrent spectroscopy for revealing subtle opto‐spintronic phenomena in the atomically thin limit.

Lebedev, Dmitry↗
DOE OSTI2023

Atomic force microscopy and scanning electron microscopy characterization of the controlling of surface morphology of epoxy‐amine‐cured spin‐coated films

Abstract Atomic force microscopy (AFM) was successfully used to study spin‐coated, amine‐cured epoxy film microstructure and morphology. The air‐epoxy and epoxy‐substrate interfaces were examined using tapping‐mode height and phase imaging AFM. The impact of relative humidity on the morphology and microstructure of the surfaces was determined. AFM was able to elucidate the changes on the surface as relative humidity during processing increased. It was observed that large nodular formations formed on the epoxy surface expose to the air but not epoxy surface formed on the substrate in addition to varying regions of more or less compliant structures, which was attributed to carbamate formation caused by the amine curing agent reaction with atmospheric CO 2 . Scanning electron microscopy (SEM) was used to further elucidate interface and interphase morphology of spin‐coated epoxies. Experimentation also demonstrated that post‐curing above the glass transition did not change the morphology structure, suggesting surface structures are “locked‐in.” SEM was used to further elucidate how the interface and interphase change with changing environmental conditions at both the air‐epoxy and epoxy‐substrate interface/interphases, including the impact of atmospheric CO 2 on Marangoni cell formation.

Shenk, Timothy M.↗
DOE OSTI2021

In situ and operando force-based atomic force microscopy for probing local functionality in energy storage materials

Electrochemical energy storage is the key enabling component of electric vehicles and solar-/wind-based energy technologies. The enhancement of energy stored requires the detailed understanding of charge storage mechanisms and local electrochemical and electromechanical phenomena over a variety of length scales from atoms to full cells. Classical electrochemical techniques, such as voltammetry, represent the macroscopic electrochemical properties, and consequently do not allow to extract important information about local electrochemical reactions, ions adsorption, intercalations, and transport. Understanding, controlling, and tuning the local electrochemical functionalities in functional energy materials require in situ/operando techniques which limit the use of structural and functional characterization techniques that provide local information. Here, force-based atomic force microscopies (AFMs) have provided novel insights into locally probing electrochemical mechanisms on tens of nanometer and even molecular length scales and provide a viable pathway to probe electrochemical processes in situ/operando. In this review, we highlight the contributions in the development and application of force-based AFM methods to elucidate the local charge storage mechanism in a variety of energy-related materials. We will focus in particular on methods or AFM modalities in a liquid electrolyte environment.

25 ENERGY STORAGE↗