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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electron ptychography reveals a ferroelectricity dominated by anion displacements

Sodium niobate, a lead-free ferroic material, hosts delicately balanced, competing order parameters, including ferroelectric states that can be stabilized by epitaxial strain. Here we show that the resulting macroscopic ferroelectricity exhibits an unconventional microscopic structure using multislice electron ptychography. This technique overcomes multiple scattering artefacts limiting conventional electron microscopy, enabling both lateral spatial resolution beyond the diffraction limit and recovery of three-dimensional structural information. These imaging capabilities allow us to separate the ferroelectric interior of the sample from the relaxed surface structure and identify the soft phonon mode and related structural distortions with picometre precision. Unlike conventional ferroelectric perovskites, we find that the polar distortion in this material involves minimal distortions of the cation sublattices and is instead dominated by anion displacements relative to the niobium sublattice. We establish limits on film thickness for interfacial octahedral rotation engineering and directly visualize a random octahedral rotation pattern, arising from the flat dispersion of the associated phonon mode.

ferroelectrics and multiferroics↗
DOE OSTI2021

Tri-molybdenum phosphide (Mo 3 P) and multi-walled carbon nanotube junctions for volatile organic compounds (VOCs) detection

Detection and analysis of volatile organic compounds' (VOCs) biomarkers lead to improvement in healthcare diagnosis and other applications such as chemical threat detection and food quality control. Here, we report on tri-molybdenum phosphide (Mo3P) and multiwalled carbon nanotube (MWCNT) junction-based vapor quantum resistive sensors (vQRSs), which exhibit more than one order of magnitude higher sensitivity and superior selectivity for biomarkers in comparison to pristine MWCNT junctions based vQRSs. Transmission electron microscope/scanning tunneling electron microscope with energy dispersive x-ray spectroscopy, x-ray diffraction, and x-ray photoelectron spectroscopy studies reveal the crystallinity and the presence of Mo and P elements in the network. The presence of Mo3P clearly enhanced the performance of vQRS as evidenced in sensitivity and selectivity studies. The vQRSs are stable over extended periods of time and are reproducible, making them a potential candidate for sensing related applications.

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

Gravitational waves from current-carrying cosmic strings

Cosmic strings are predicted by many Standard Model extensions involving the cosmological breaking of a symmetry with nontrivial first homotopy group and represent a potential source of primordial gravitational waves (GWs). Present efforts to model the GW signal from cosmic strings are often based on minimal models, such as, e.g., the Nambu-Goto action that describes cosmic strings as exactly one-dimensional objects without any internal structure. In order to arrive at more realistic predictions, it is therefore necessary to consider nonminimal models that make an attempt at accounting for the microscopic properties of cosmic strings. With this goal in mind, we derive in this paper the GW spectrum emitted by current-carrying cosmic strings (CCCSs), which may form in a variety of cosmological scenarios. Our analysis is based on a generalized version of the velocity-dependent one-scale (VOS) model, which, in addition to the mean velocity and correlation length of the string network, also describes the evolution of a chiral (light-like) current. Here we are able to show, the solutions of the VOS equations imply a temporarily growing fractional cosmic-string energy density, Ω cs . This results in an enhanced GW signal across a broad frequency interval, whose boundaries are determined by the times of generation and decay of cosmic-string currents. Our findings have important implications for GW experiments in the Hz to MHz band and motivate the construction of realistic particle physics models that give rise to large currents on cosmic strings.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Quantum field theory of topological spin dynamics

Here, we develop a field theory of quantum magnets and magnetic (semi)metals, which is suitable for the analysis of their universal and topological properties. The systems of interest include collinear, coplanar, and general noncoplanar magnets. At the basic level, we describe the dynamics of magnetic moments using smooth vector fields in the continuum limit. Dzyaloshinskii-Moriya interaction is captured by a non-Abelian vector gauge field, and chiral spin couplings related to topological defects appear as higher-rank antisymmetric tensor gauge fields. We distinguish type-I and type-II magnets by their equilibrium response to the non-Abelian gauge flux, and characterize the resulting lattices of skyrmions and hedgehogs, the spectra of spin waves, and the chiral response to external perturbations. The general spin-orbit coupling of electrons is similarly described by non-Abelian gauge fields, including higher-rank tensors related to the electronic Berry flux. Itinerant electrons and local moments exchange their gauge fluxes through Kondo and Hund interactions. Hence, by utilizing gauge fields, this theory provides a unifying physical picture of “intrinsic” and “topological” anomalous Hall effects, spin-Hall effects, and other correlations between the topological properties of electrons and moments. We predict “topological” magnetoelectric effect in materials prone to hosting hedgehogs. Links to experiments and model calculations are provided by deriving the couplings and gauge fields from generic microscopic models, including the Hubbard model with spin-orbit interactions. Much of the formal analysis is generalized to d spatial dimensions in order to access the $π_{d–1}(S^{d–1})$ homotopy classification of the magnetic hedgehog topological defects, and establish the possibility of novel quantum spin liquids that exhibit a fractional magnetoelectric effect. However, we emphasize the form of all results in the physically relevant $\textit{d}$ = 3 dimensions, and discuss a few applications to topological magnetic conductors like Mn 3 Sn and Pr 2 Ir 2 O 7 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Non-Loudon-Fleury Raman scattering in spin-orbit coupled Mott insulators

In this work we revisit the theory of magnetic Raman scattering in Mott insulators with strong spin-orbit coupling, with a major focus on Kitaev materials. We show that Kitaev materials with bond-anisotropic interactions are generally expected to show both one- and two-magnon responses. It is further shown that, in order to obtain the correct leading contributions to the Raman vertex operator R, one must take into account the precise, photon-assisted microscopic hopping processes of the electrons and that, in systems with multiple hopping paths, R contains terms beyond those appearing in the traditional Loudon-Fleury theory. Most saliently, a numerical implementation of the revised formalism to the case of the three-dimensional hyperhoneycomb Kitaev material β– Li 2 Ir O 3 reveals that the non-Loudon-Fleury scattering terms actually dominate the Raman intensity. In addition, they induce a qualitative modification of the polarization dependence, including, e.g., the emergence of a sharp one-magnon peak at low energies, which is not expected in the traditional Loudon-Fleury theory. This peak is shown to arise from microscopic photon-assisted tunneling processes that are of similar type with the ones leading to the symmetric off-diagonal interaction Γ (known to be present in many Kitaev materials), but take the form of a bond-directional magnetic dipole term in the Raman vertex. These results are expected to apply across all Kitaev materials and mark a drastic change of paradigm for the understanding of Raman scattering in materials with strong spin-orbit coupling and multiple exchange paths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Three-dimensional stacking of canted antiferromagnetism and pseudospin current in undoped Sr 2 IrO 4 : Symmetry analysis and microscopic model realization

Recent optical second-harmonic generation experiments observed unexpected broken spatial symmetries in the undoped spin-orbit Mott insulator Sr2 IrO4, leading to intensive debates on the nature of its ground state. Here we propose that it is a canted antiferromagnetism (CAF) with a hidden order of circulating staggered pseudospin current. Symmetry analysis shows that a proper c-axis stacking of the CAF and the pseudospin current lead to a magnetoelectric coexistence state that breaks the twofold rotation, inversion, and time-reversal symmetries, consistent with experimental observations. We construct a three-dimensional Hubbard model with spin-orbit coupling and structural distortion for the five localized 5d Wannier orbitals centered at Ir sites and demonstrate the microscopic realization of the desired coexistence state in a wide range of band parameters via a combination of self-consistent Hartree-Fock and variational calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Neutron elastic scattering on calcium isotopes from chiral nuclear optical potentials

We formulate microscopic neutron-nucleus optical potentials from many-body perturbation theory based on chiral two- and three-body forces. The neutron self-energy is first calculated in homogeneous matter to second order in perturbation theory, which gives the central real and imaginary terms of the optical potential. Here, the real spin-orbit term is calculated separately from the density matrix expansion using the same chiral interaction as in the self-energy. Finally, the full neutron-nucleus optical potential is derived within the improved local density approximation utilizing mean-field models consistent with the chiral nuclear force employed. We compare the results of the microscopic calculations to phenomenological models and experimental data up to projectile energies of E = 200 MeV. Experimental elastic differential scattering cross sections and vector analyzing powers are generally well reproduced by the chiral optical potential, but we find that total cross sections are overestimated at high energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Vacancy-induced suppression of charge density wave order and its impact on magnetic order in kagome antiferromagnet FeGe

Two-dimensional (2D) kagome lattice metals are interesting because their corner sharing triangle structure enables a wide array of electronic and magnetic phenomena. Recently, post-growth annealing is shown to both suppress charge density wave (CDW) order and establish long-range CDW with the ability to cycle between states repeatedly in the kagome antiferromagnet FeGe. Here we perform transport, neutron scattering, scanning transmission electron microscopy (STEM), and muon spin rotation (μSR) experiments to unveil the microscopic mechanism of the annealing process and its impact on magneto-transport, CDW, and magnetism in FeGe. Annealing at 560 °C creates uniformly distributed Ge vacancies, preventing the formation of Ge-Ge dimers and thus CDW, while 320 °C annealing concentrates vacancies into stoichiometric FeGe regions with long-range CDW. The presence of CDW order greatly affects the anomalous Hall effect, incommensurate magnetic order, and spin-lattice coupling in FeGe, placing FeGe as the only kagome lattice material with tunable CDW and magnetic order.

critical phenomena↗
DOE OSTI2023

Corrosion rates measured under potentiostatic conditions to represent performance of a cermet nuclear waste form

Electrochemical tests were conducted to assess the corrosion performance of a developmental multiphase cermet nuclear waste form in different conditions. Corrosion currents were monitored as the surface equilibrated in an acidic brine solution during potentiostatic tests at different imposed potentials. Electrochemical impedance spectroscopy was used to quantify differences in the electrical properties of surfaces stabilised at different potentials. The passivating oxides that will stabilise the surface under disposal conditions are formed and maintained during testing. The measured corrosion currents were two orders of magnitude lower for passivated surfaces than for polished surfaces over a wide range of redox conditions. The electrochemical results were correlated with microscopic analyses of the corroded surfaces and physical models of the surface passivation and degradation processes are proposed. The measured corrosion rates are suitable for the long-term performance modeling of cermet nuclear waste forms.

Gattu, V. K.↗
DOE OSTI2026

A large interlaboratory electron diffraction study of monolayer graphene

Standardisation of data collection and analysis is essential to enable commercialisation of 2D materials in a wide range of technologies. Selected area electron diffraction (SAED) in the transmission electron microscope (TEM) is one of the key methods for distinguishing monolayer from bilayer and few-layer graphene by comparing the 1st and 2nd order diffraction spot intensities. Yet there are many factors that can affect the reliability of data collection and interpretation, causing the measurement of monolayer samples to deviate from the literature boundary condition of $I_{\{\bar{2}110\}}$$/$$I_{\{1\bar{1}00\}}$ < 1 for monolayer graphene (1LG). Here we present the results of a large interlaboratory SAED comparison study, where 15 international laboratories measured and analysed nominally identical samples of chemical vapour deposited graphene. Large variations were observed in the measured ratios of diffraction spot intensities, with the largest variance associated with poor quality SAED data resulting from inadequate specimen handling and storage. To inform the reliable determination of monolayer thickness from SAED patterns we provide a description of best practice for specimen handling, TEM operation, data collection and analysis. This work was undertaken within VAMAS Technical Working Area 41: Graphene and related 2D materials—Project 9, the results of which have been directly incorporated into ISO/TS 21356–2 for the characterisation of graphene sheets. We find that when this methodology is followed, 1LG can be distinguished from bilayer or thicker material with high confidence where analysis of a single SAED pattern gives $I_{\{\bar{2}110\}}$$/$$I_{\{1\bar{1}00\}}$ < 1.2, even in the absence of precise specimen tilting.

2D materials↗
NASA NTRS1987

A study of microstructural characteristics of Ni-based superalloys at high temperatures

The microstructure of the Ni-based superalloy MAR-M246 (Hf) which is used in manufacturing the components of the Space Shuttle Main Engine was investigated. In the first year, the superalloy will be studied using optical photomicrographs and the differential thermal analysis. During this period, the existing experimental equipment like cutting, grinding/polishing machines, metallurgical microscope will be used to but/polish and take the photomicrographs. At present, only a 35 mm camera attachment with the olympus inverted metallurgical microscope is being used. Due to this, there was considerable delay in processing photographs. A Perkin-Elmer Differential Thermal Analyzer (DTA-1700) was ordered and finally installed on April 28, 1987. Preliminary test runs were made on silver as well as MAR-M246 (Hf).

Lal, R. B.↗
NASA NTRS2003

Temporal Evolution of Nanostructures in a Model Nickel-Base Superalloy: Experiments and Simulations

The temporal evolution of the nanostructure of a model Ni-base superalloy (Ni-5.2 at.% Al-14.2 at.% Cr) is studied experimentally employing three-dimensional atom-probe (3DAP) microscopy in conjunction with kinetic Monte Carlo (KMC) simulations at 600 C. It is demonstrated that not only can the mean compositions of individual gamma' (Ni3Al with the Li2 structure) precipitates be measured but the Ni, Al, and Cr concentration profiles within the precipitates can also be determined for precipitates with a mean radius ( ) as small as 0.85 nm. The three asymptotic tinie dependencies of the Lifshitz-Slyzov-Wagner (LSW) theory of coarsening (Ostwald ripening) are measured and found to deviate from its theoretical predictions: possible explanations for these discrepancies are discussed. At 0.25 hr. there is 3DAP microscope evidence for the presence of precipitates of another nickel-rich phase. ="Ni3Cr" (Ni3Cr(1-x)Al(x)), which exhibits short-range order (SRO) and that is metastable with respect to Ni3Al. This metastable phase is also found by KMC simulations and has the composition Ni3Cr(1-x)Al(x), which is Ni-2.91 at.% Al-21.98 at.% Cr at 16 hours. Our results demonstrate that the decomposition of gamma the primary gamma (FCC) phase results in the concurrent formation of an ordered phase and a disordered phase by 0.25 hours.

Sudbrack, Chantal K.↗
NASA NTRSDate not supplied

The Petrogenetic History of the Jezero Crater Delta Front From Microscale Observations By the Mars 2020 PIXL Instrument

On ~sol 370 of the Perseverance rover mission, the Mars 2020 Science Team completed its investigation of igneous units of the Jezero crater floor and directed Perseverance to drive towards the topographic scarp that marks the interface between the crater floor and Jezero’s western delta. The “Delta Front Campaign” consisted of close-up investigation and sampling of lithologies located there. Here, we report on the major findings relevant to the provenance and diagenetic history of these lithologies deduced from measurements made by the Planetary Instrument for X-ray Lithochemistry (PIXL), a microfocus X-ray fluorescence (XRF) microscope. Data were collected from two sections at Cape Nukshak and Hawksbill Gap; outcrop and member names are from. Lithologies are described here in order from base to top of each section. For investigation locations, see: https://mars.nasa.gov/mars2020/mission/.

J.A. Hurowitz↗
NASA NTRS2023

Commercial Low-Earth Orbit Destination (CLD) Capabilities of Interest and Resource Needs

The Commercial Low Earth Orbit (LEO) Development Program team has been working with NASA and the International Space Station (ISS) National Lab (NL) stakeholders to identify capabilities of interest to both conduct research/technology demonstrations and estimate the resources that will be needed from Commercial LEO Destinations (CLDs). Through a series of one-on-one and working group meetings with users/stakeholders, hardware items of interest to the user community were identified and converted into capabilities (e.g., centrifugation, microscope, pressure chamber, etc.). In parallel, resources needed to operate the research equipment (e.g., crew time, number of experiments, volume, etc.) were estimated in order for the CLD providers to better understand NASA’s potential future service requirements. The capabilities and the resources included in this White Paper do not represent NASA requirements. Instead, they constitute a preliminary set of potential capability and resource needs collated to guide CLD providers in appropriately sizing and outfitting their CLD designs. NASA is requesting feedback from industry on how these capabilities and resources align with their own needs as well as those of their non-NASA customers. Information on how the capabilities/resources impact the CLD designs is also requested. After assessing industry’s feedback to this white paper, NASA plans to issue a preliminary set of requirements for review.

International Space Station↗
NASA NTRS2005

Electronic Transport through Self Assembled Thiol Molecules: Effect of Monolayer Order, Dynamics and Temperature

We present the charge transport and tunneling conductance of self assembled organic thiol molecules and discuss the influence of order and dynamics in the monolayer on the transport behavior and the effect of temperature. Conjugated thiol molecular wires and organometals such as terpyridine metal complexes provide a new platform for molecular electronic devices and we study their self assembly on Au(111) substrates by the scanning tunneling microscope. Determining the organization of the molecule and the ability to control the nature of its interface with the substrate is important for reliable performance of the molecular electronic devices. By concurrent scanning tunneling microscopy and spectroscopy studies on SAMs formed from oligo (phenelyne ethynelyne) monolayers with and without molecular order, we show that packing and order determine the response of a self assembled monolayer (SAM) to competing interactions. Molecular resolution STM imaging in vacuum shows that the OPES adopt an imcommensurate SAM structure on Au(111) with a rectangular unit cell. Tunneling spectroscopic measurements were performed on the SAM as a function of junction resistance. STS results show that the I-Vs are non linear and asymmetric due to the inherent asymmetry in the molecular structure, with larger currents at negative sample biases. The asymmetry increases with increasing junction resistance due to the asymmetry in the coupling to the leads. This is brought out clearly in the differential conductance, which also shows a gap at the Fermi level. We also studied the effect of order and dynamics in the monolayer on the charge transport and found that competing forces between the electric field, intermolecular interactions, tip-molecule physisorption and substrate-molecule chemisorption impact the transport measurements and its reliability and that the presence of molecular order is very important for reproducible transport measurements. Thus while developing new electronic platforms based on molecules, it is important to have a good control of the molecule-substrate interface, for the devices to perform reliably. While such a control would minimize fluctuations and dynamics in the ensemble, the real challenge is to develop device architectures that are tolerant to fluctuations, since they cannot be totally eliminated in these low dimensional soft systems. Results of temperature dependent STS measurements will also be discussed.

Dholakia, Geetha↗
DOE OSTI2024

Charge Conservation beyond Uniformity: Spatially Inhomogeneous Electromagnetic Response in Periodic Solids

Nonlinear electromagnetic response functions have reemerged as a crucial tool for studying quantum materials, due to recently appreciated connections between optical response functions, quantum geometry, and band topology. Most attention has been paid to responses to spatially uniform electric fields, relevant to low-energy optical experiments in conventional solid state materials. However, magnetic and magnetoelectric phenomena are naturally connected by responses to spatially varying electric fields due to Maxwell’s equations. Furthermore, in the emerging field of moiré materials, characteristic lattice scales are much longer, allowing spatial variation of optical electric fields to potentially have a measurable effect in experiments. In order to address these issues, we develop a formalism for computing linear and nonlinear responses to spatially inhomogeneous electromagnetic fields. Starting with the continuity equation, we derive an expression for the second-quantized current operator that is manifestly conserved and model independent. Crucially, our formalism makes no assumptions on the form of the microscopic Hamiltonian and so is applicable to model Hamiltonians derived from tight-binding or calculations. We then develop a diagrammatic Kubo formalism for computing the wave vector dependence of linear and nonlinear conductivities, using Ward identities to fix the value of the diamagnetic current order by order in the vector potential. We apply our formula to compute the magnitude of the Kerr effect at oblique incidence for a model of a moiré-Chern insulator and demonstrate the experimental relevance of spatially inhomogeneous fields in these systems. We further show how our formalism allows us to compute the (orbital) magnetic multipole moments and magnetic susceptibilities in insulators. Turning to nonlinear response, we use our formalism to compute the second-order transverse response to spatially varying transverse electric fields in our moiré-Chern insulator model, with an eye toward the next generation of experiments in these systems. Published by the American Physical Society 2024

Physics↗
DOE OSTI2021

Hysteresis curves reveal the microscopic origin of cooperative CO 2 adsorption in diamine-appended metal–organic frameworks

Diamine-appended metal-organic frameworks (MOFs) of the form Mg 2 (dobpdc)(diamine) 2 adsorb CO 2 in a cooperative fashion, exhibiting an abrupt change in CO 2 occupancy with pressure or temperature. This change is accompanied by hysteresis. While hysteresis is suggestive of a first-order phase transition, we show that hysteretic temperature-occupancy curves associated with this material are qualitatively unlike the curves seen in the presence of a phase transition; they are instead consistent with CO 2 chain polymerization, within one-dimensional channels in the MOF, in the absence of a phase transition. Here, our simulations of a microscopic model reproduce this dynamics, providing a physical understanding of cooperative adsorption in this industrially important class of materials.

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

Quantum Spin Dynamics Due to Strong Kitaev Interactions in the Triangular-Lattice Antiferromagnet CsCeSe 2

The extraordinary properties of the Kitaev model have motivated an intense search for new physics in materials that combine geometrical and bond frustration. In this Letter, we employ inelastic neutron scattering, spin wave theory, and exact diagonalization to study the spin dynamics in the perfect triangular-lattice antiferromagnet (TLAF) CsCeSe 2 . This material orders into a stripe phase, which is demonstrated to arise as a consequence of the off-diagonal bond-dependent terms in the spin Hamiltonian. By studying the spin dynamics at intermediate fields, we identify an interaction between the single-magnon state and the two-magnon continuum that causes decay of coherent magnon excitations, level repulsion, and transfer of spectral weight to the continuum that are controlled by the strength of the magnetic field. Our results provide a microscopic mechanism for the stabilization of the stripe phase in TLAF and show how complex many-body physics can be present in the spin dynamics in a magnet with strong Kitaev coupling even in an ordered ground state. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗