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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Static adhesion hysteresis in elastic structures

Adhesive interactions between elastic structures such as graphene sheets, carbon nanotubes, and microtubules have been shown to exhibit hysteresis due to irrecoverable energy loss associated with bond breakage, even in static (rate-independent) experiments. To understand this phenomenon, we start with a minimal theory for the peeling of a thin sheet from a substrate, coupling the local event of bond breaking to the nonlocal elastic relaxation of the sheet and show that this can drive static adhesion hysteresis over a bonding/debonding cycle. Using this model we quantify hysteresis in terms of the adhesion and elasticity parameters of the system. We find that this allows us to derive a scaling relation that preserves hysteresis at different levels of granularity while resolving a seeming paradox of lattice trapping in the continuum limit of a discrete fracture process. Finally, to verify our theory, we use new experiments to demonstrate and measure adhesion hysteresis in bundled microtubules.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Extrinsic n-type doping of Cd 3 As 2 thin films

Cd 3 As 2 provides an excellent platform for studying the physics of three-dimensional Dirac semimetals due to its stability as well as its compatibility with thin film growth. Crystals made using both bulk and thin film synthesis are unintentionally doped n-type, and other than introducing Zn to reduce the carrier concentration, no efforts have been reported to alter this intrinsic doping without major changes to the band structure. Here, group VI elements Te and Se are introduced during epitaxy to increase the electron concentration of the films. Starting from an unintentionally doped electron concentration of 1–2 × 10 17 cm -3 , concentrations of up to 3 × 10 18 cm -3 are achieved. Analysis of Shubnikov–de Haas oscillations reveals good agreement in calculated effective mass and Fermi velocity of highly doped films with unintentionally doped single crystals with similar electron concentrations. The density functional theory is also performed to study the effects of group VI substitutions and confirms no strong perturbations in the electronic structure. This work ultimately demonstrates tunability in the carrier concentration using extrinsic dopants without substantial changes in the band structure, allowing for intentional design of Fermi-level position for device applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Ferroelectricity in boron-substituted aluminum nitride thin films

This manuscript demonstrates ferroelectricity in B-substituted AlN thin films and a complementary set of first-principles calculations to understand their structure-property relationships. Al 1–x B x N films are grown by dual-cathode reactive magnetron sputtering on (110)W/(001)Al 2 O 3 substrates at 300°C at compositions spanning x = 0 to x = 0.20. X-ray diffraction studies indicate a decrease in both the c and a lattice parameters with increasing B concentration, resulting in a decrease in unit cell volume and a constant c/a axial ratio of 1.60 over this composition range. Films with 0.02 ≤ x ≤ 0.15 display ferroelectric switching with remanent polarizations exceeding 125 μCcm –2 while maintaining band gap energies of > 5.2eV. The large band gap allows low frequency hysteresis measurement (200 Hz) with modest leakage contributions. At B concentrations of x > 0.15, c-axis orientation deteriorates and ferroelectric behavior is degraded. Furthermore, density-functional theory calculations corroborate the structural observations and provide predictions for the wurtzite u parameter, polarization reversal magnitudes, and composition-dependent coercive fields.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Orthorhombic distortion drives orbital ordering in the antiferromagnetic 3$d$ 1 Mott insulator PrTiO 3

The orbital, which represents the shape of the electron cloud, very often strongly influences the manifestation of various exotic phenomena, e.g., magnetism, metal-insulator transition, colossal magnetoresistance, unconventional superconductivity, etc. in solid-state systems. The observation of the antiferromagnetism in $RE$TiO 3 ($RE$ = rare-earth) series has been puzzling since the celebrated Kugel-Khomskii model of spin-orbital superexchange predicts ferromagnetism in an orbitally degenerate $d$ 1 system. Further, the existence of the orbitally ordered vs. orbital liquid phase in both antiferromagnetic and paramagnetic phase have been unsettled issues thus far. To address these longstanding questions, we investigate single crystalline film of PrTiO 3 . Our synchrotron x-ray diffraction measurements confirm the retention of bulklike orthorhombic ($D_{2h}$) symmetry in the thin film geometry. We observe similar x-ray linear dichroism signal in both paramagnetic and antiferromagnetic phase, which can be accounted by ferro-orbital ordering (FOO). While the presence of $D_{2h}$ crystal field does not guarantee lifting of orbital degeneracy always, we find it to be strong enough in these rare-earth titanates, leading to the FOO state. Thus, our work demonstrates the orthorhombic distortion is the driving force for the orbital ordering of antiferromagnetic $RE$TiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

First principles study of nearly strain-free Ni/WSe 2 and Ni/MoS 2 interfaces

Metal/transition metal dichalcogenide interfaces are the subject of active research, in part because they provide various possibilities for interplay of electronic and magnetic properties with potential device applications. Here, we present results of our first principles calculations of nearly strain-free Ni/WSe 2 and Ni/MoS 2 interfaces in thin-film geometry. It is shown that while both the WSe 2 and MoS 2 layers adjacent to Ni undergo metallic transition, the layers farther from the interface remain semiconducting. In addition, a moderate value of spin-polarization is induced on interfacial WSe 2 and MoS 2 layers. At the same time, the electronic and magnetic properties of Ni are nearly unaffected by the presence of WSe 2 and MoS 2 , except a small reduction of magnetic moment at the interfacial Ni atoms. Furthermore, these results can be used as a reference for experimental efforts on epitaxial metal/transition metal dichalcogenide heterostructures, with potential application in modern magnetic storage devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Effects of oxide surface chemistry on diffusioosmosis

Diffusioosmosis is the movement of fluid induced by gradients in solute concentration. Recent studies suggest that in low permeability rocks, it may be the dominant mode of reactant transport and thus control rates of diagenesis, which cannot be adequately explained by pressure-driven flow alone. In this paper we investigate how the equilibrium between an oxide mineral and the surrounding fluid phase influences the diffusioosmotic velocity. We have developed a theory for the case of a thin double layer, where the Debye length is smaller than the characteristic pore size. Several factors contribute to the total fluid velocity: the chemical structure of the mineral surface, the electrolyte type and concentration gradient, and the solution pH. Individual factors can act in concert or in opposition, leading to widely varying magnitudes and directions of the velocity. The numerical results are within the range of the limited experimental data. Our results highlight how surface charging and surface complexation impact the flow, and how they depend on pH.

Diagenesis↗
DOE OSTI2024

Strain phase equilibria and phase‐field method of ferroelectric polydomain: A case study of monoclinic K x Na 1 − x NbO 3 thin films

Abstract Knowledge of the thermodynamic equilibria and domain structures of ferroelectrics is critical to establishing their structure–property relationships that underpin their applications from piezoelectric devices to nonlinear optics. Here, we establish the strain condition for strain phase separation and polydomain formation and analytically predict the corresponding domain volume fractions and wall orientations of, relatively low symmetry and theoretically more challenging, monoclinic ferroelectric thin films by integrating thermodynamics of ferroelectrics, strain phase equilibria theory, microelasticity, and phase‐field method. Using monoclinic K x Na 1 − x NbO 3 (0.5 < x < 1.0) thin films as a model system, we establish the polydomain strain–strain phase diagrams, from which we identify two types of monoclinic polydomain structures. The analytically predicted strain conditions of formation, domain volume fractions, and domain wall orientations for the two polydomain structures are consistent with phase‐field simulations and in good agreement with experimental results in the literature. The present study demonstrates a general, powerful analytical theoretical framework to predict the strain phase equilibria and domain wall orientations of polydomain structures applicable to both high‐ and low‐symmetry ferroelectrics and provide fundamental insights into the equilibrium domain structures of ferroelectric K x Na 1 − x NbO 3 thin films that are of technology relevance for lead‐free dielectric and piezoelectric applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Applying Magnetic Curvature to MMS Data to Identify Thin Current Sheets Relative to Tail Reconnection

Thin current sheets (TCSs) have been postulated to be a necessary precondition for reconnection onset. Magnetic reconnection X-lines in the magnetotail have been observed to be more common duskward of midnight. We take advantage of the MMS tetrahedral formation during the 2017–2020 MMS tail seasons to calculate the thickness of the cross-tail neutral sheet relative to ion gyroradius. While a similar technique was applied to Cluster data, current sheet thickness over a broader range of radial distances has not been robustly explored before this study. We compare our analysis to recent theories regarding mechanisms of tail current sheet thinning and to recent simulations. We find MMS spent more than twice as long in ion-scale TCSs in the pre-midnight sector than post-midnight, despite nearly even plasma sheet dwell time. The dawn-dusk asymmetry in the distribution of Ion Diffusion Regions, as previously reported in relation to regions of TCSs, is also analyzed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Filament Formation in TaO x Thin Films for Memristor Device Application: Modeling Electron Energy Loss Spectra and Electron Transport

Abstract Although understanding filament formation in oxide‐based memristive devices by theory has emerged, there are still fundamental unanswered questions. Importantly, for practical application of thin films the material in its amorphous state is to be considered, but mostly lacking so far, and details on sub‐stoichiometry are also scarce. To gain insight into the optical and electronic properties of sub‐stoichiometric amorphous tantalum oxide (TaO x ), the electron energy loss spectrum (EELS) of model systems is characterized theoretically and electron transport characteristics are analyzed in detail. Calculated blue‐shifts by increasing sub‐stoichiometry explained the measurements, potentially suggesting estimation of oxygen vacancy concentrations through EEL spectra. Electron transport results based on TaO x material models validated by EELS measurements show that oxygen vacancy filamentary paths are initiated at low bias upon increasing sub‐stoichiometry yet noting an interplay with the local amorphous structure. Contact resistances at interfaces of the TaO x switching layer and a tantalum scavenging layer or titanium nitride electrode are quantified, indicating the possibility for either oxygen vacancy‐ or metal cluster‐based conduction mechanisms at the interface. The computational work, combined with experimental characterization for validation, provides a basis for investigating effects of sub‐stoichiometry on filament formation in TaO x thin film memristive devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

EXPERIMENTAL VALIDATION OF THEORETICAL BURST STRENGTH SOLUTION FOR DEFECT-FREE THICK-WALLED PIPES

The burst pressure of line pipes is an important strength property required in pipeline design and integrity management. Historically, the Barlow formula in conjunction with the ultimate tensile stress (UTS) of pipeline steels were utilized to estimate the burst strength of line pipes. However, the Barlow formula did not consider the plastic flow effect for ductile steels and is applicable only to thin-walled pipes. In 2006, the present author proposed a new multiaxial plastic yield theory and obtained a theoretical Zhu-Leis solution of burst strength for defect-free thin-walled pipes in term of UTS and strain hardening exponent n of pipeline steels. The Zhu-Leis solution has been validated by various burst test data for thin-walled pipelines for a wide range of steel grades from Grade B to X120. Recently, the present author extended the Zhu-Leis theory of plasticity to thick-walled pipes and obtained the Zhu-Leis solution of burst pressure for thick-walled pipes. The proposed burst pressure solution is applicable to both thin and thick-walled pipes. To experimentally validate the proposed theoretical burst pressure solution, this paper obtains a set of burst test data for three thick-walled pipes in Grade B carbon steel with a nominal diameter of 2.375 inches and three nominal wall thicknesses, resulting in D/t = 15.4, 10.9, 6.9. Through comparisons, these burst data validate the theoretical burst pressure solution for thick-walled pipes. Moreover, two additional burst test datasets collected from literature for thin and thick-walled pipes further validate the proposed burst pressure solution for both thin and thick-walled pipes.

Zhu, Xiankui↗
DOE OSTI2024

Structural anisotropy in Sb thin films

Sb thin films have attracted wide interest due to their tunable band structure, topological phases, high electron mobility, and thermoelectric properties. We successfully grow epitaxial Sb thin films on a closely lattice-matched GaSb(001) surface by molecular beam epitaxy. We find a novel anisotropic directional dependence on their structural, morphological, and electronic properties. The origin of the anisotropic features is elucidated using first-principles density functional theory (DFT) calculations. The growth regime of crystalline and amorphous Sb thin films was determined by mapping the surface reconstruction phase diagram of the GaSb(001) surface under Sb 2 flux, with confirmation of structural characterizations. Crystalline Sb thin films show a rhombohedral crystal structure along the rhombohedral (211) surface orientation parallel to the cubic (001) surface orientation of the GaSb substrate. At this coherent interface, Sb atoms are aligned with the GaSb lattice along the [1̄10] crystallographic direction but are not aligned well along the [110] crystallographic direction, which results in anisotropic features in reflection of high-energy electron diffraction patterns, misfit dislocation formation, surface morphology, and transport properties. Our DFT calculations show that the preferential orientation of the rhombohedral Sb (211) plane may originate from the GaSb surface, where Sb atoms align with the Ga and Sb atoms on the reconstructed surface. The formation energy calculations confirm the stability of the experimentally observed structures. Our results provide optimal film growth conditions for further studies of novel properties of Bi 1-x Sb x thin films with similar lattice parameters and an identical crystal structure, as well as functional heterostructures of them with III–V semiconductor layers along the (001) surface orientation, supported by a theoretical understanding of the anisotropic film orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Co-deposition of bismuth-nitrogen films on MgO (001) by molecular beam epitaxy

Here, we attempted to grow a thin film of BiN by co-deposition of bismuth and nitrogen on rock-salt structure MgO (001) substrates. Furthermore, we studied the effect of variation of the growth temperature and the nitrogen to bismuth flux ratios on sample growth. For the samples grown and conditions used, we do not find strong evidence for the formation of a bulk Bi-N alloy. Even for very high nitrogen to bismuth flux ratio, we observed only bismuth and no nitrogen using bulk Rutherford back-scattering spectroscopy measurements, and only 1%–2% nitrogen was seen through surface Auger electron spectroscopy measurements. The in-plane lattice measurements show that the resulting Bi (110) samples are strained, which is presumably caused by lattice mismatch between the sample and the substrate when grown without any buffer layer. The use of a high-temperature buffer layer helps to release strain in the sample but only along one axis. Measurements of the atomic layer spacing using x-ray diffraction and also scanning tunneling microscopy confirm the Bi (110) thin film sample structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Increased Voltage in CdSe Solar Cells by Mitigation of Charge Carrier Trapping Due to Se Vacancies

Cadmium selenide (CdSe), with a 1.7 eV bandgap, is a promising high-bandgap semiconductor for tandem solar cells, yet device efficiencies are hindered by rapid minority carrier recombination. Here, in this study, polycrystalline CdSe solar cells are investigated using radiative emission spectroscopy, time-resolved photoluminescence, and density functional theory, revealing fast (sub-nanosecond) minority carrier trapping by selenium vacancy-related defect states with densities of (5–50) × 10 17 cm −3 , limiting carrier mobility and increasing recombination. By reducing absorber thickness to ≈0.5 µm, trapping effects are mitigated, achieving a record open-circuit voltage of 917 mV, a 165 mV improvement over prior reports. These findings clarify the role of Se vacancies in limiting CdSe solar cell performance and provide insights applicable to CdSe and CdSeTe thin-film photovoltaics. This work advances understanding of defect-mediated losses in II–VI semiconductors and suggests pathways for improving solar cell performance through defect control.

14 SOLAR ENERGY↗
DOE OSTI2023

Copolymers of vinylferrocene and vinylimidazole for potential sensing applications

Abstract Since imidazole is easily protonated and well known to coordinated to various transition metals, its incorporation into a polymer with ferrocene may result in interesting electronic interactions between the ferrocenyl and imidazolium moieties. To this end, copolymers of vinylferrocene and vinylimidazole were prepared in various ratios by free radical polymerization. The interactions between the ferrocenyl and imidazolium moieties were studied by cyclic voltammetry, UV–Vis spectroscopy and density functional theory (DFT) studies. Cyclic voltammetry of polymer thin films showed multiple oxidation waves at low pH or in the presence of Pb 2+ or Cd 2+ ions. The UV–Vis spectrum of thin films showed an additional absorbance at 625 nm suggesting electronic interactions. In addition, DFT studies indicated that the morphology of the polymer would place some of the ferrocenyl and imidazolium moieties in close proximity.

Polymer Science↗
DOE OSTI2022

Thermal false vacuum decay around black holes

In flat space and at finite temperature, there are two regimes of false vacuum decay in quantum field theory. At low temperature, the decay proceeds through thermally-assisted tunneling described by periodic Euclidean solutions—bounces—with nontrivial time dependence. On the other hand, at high temperatures the bounces are time independent and describe thermal jumps of the field over the potential barrier. Here, we argue that only solutions of the second type are relevant for false vacuum decay catalyzed by a black hole in equilibrium with thermal bath. The argument applies to a wide class of spherical black holes, including d-dimensional anti–de Sitter/de Sitter Schwarzschild black holes and Reissner-Nordström black holes sufficiently far from criticality. It does not rely on the thin-wall approximation and applies to multifield scalar theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Quantum Fluctuations and Multifractally enhanced Superconductivity in Disordered Thin Films

The interplay between electron–electron interactions and weak localization (or anti-localization) phenomena in two-dimensional systems can significantly enhance the superconducting transition temperature. For this work, we develop the theory of quantum fluctuations within such multifractally enhanced superconducting states in thin films. In conditions of weak disorder, we employ the Finkel’stein nonlinear sigma model to derive an effective action for the superconducting order parameter and the quasiclassical Green’s function, meticulously accounting for the influence of quantum fluctuations. This effective action, applicable for interactions of any strength, reveals the critical role of well-known collective modes in a dirty superconductor, and its saddle-point analysis leads to modified Usadel and gap equations. These equations comprehensively incorporate the renormalizations stemming from the interplay between interactions and disorder, resulting in the non-trivial energy dependence of the gap function. Notably, our analysis establishes a direct relation between the self-consistent gap equation at the superconducting transition temperature and the known renormalization group equations for interaction parameters in the normal state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Polarity‐Driven Atomic Displacements at the 2D Mg 2 TiO 4 ‐MgO (001) Oxide Interface for Hosting Potential Interlayer Excitons

Abstract Interlayer excitons in solid‐state systems have emerged as candidates for realizing novel platforms ranging from excitonic transistors and optical qubits to exciton condensates. Interlayer excitons have been discovered in 2D transition metal dichalcogenides, with large exciton binding energies and the ability to form various van der Waals heterostructures. Here, an oxide system consisting of a single unit cell of Mg 2 TiO 4 on MgO (001) is proposed as a platform for hosting interlayer excitons. Using a combination of density functional theory (DFT) calculations, molecular beam epitaxy growth, and in situ crystal truncation rod measurements, it is shown that the Mg 2 TiO 4 ‐MgO interface can be precisely controlled to yield an internal electric field suitable for hosting interlayer excitons. The atoms in the polar Mg 2 TiO 4 layers are observed to be displaced to reduce polarity at the interface with the non‐polar MgO (001) surface. Such polarity‐driven atomic displacements strongly affect electrostatics of the film and the interface, resulting in localization of filled and empty band‐edge states in different layers of the Mg 2 TiO 4 film. The DFT calculations suggest that the electronic structure is favorable for localization of photoexcited electrons in the bottom layer and holes in the top layer, which may bind to form interlayer exciton states.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An improved oxygen reduction reaction activity and CO 2 -tolerance of La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ achieved by a surface modification with barium cobaltite coatings

Solid oxide fuel cells (SOFCs) cathode often suffers from the poisoning effect of the contaminants commonly encountered in air such as CO 2 . Here we report an effective approach to enhancing the activity and CO 2 tolerance of the state-of-the-art La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ (LSCF) cathode enabled by a coating of BaCoO 3-δ (BCO), as verified by the electrochemical testings, Raman analyses, and density functional theory calculations. When surface modified with a thin-film BCO coating, LSCF displays a much enhanced ORR activity and an improved durability against CO 2 . For example, anode supported SOFCs with the LSCF cathode coated with BCO coatings show a remarkable peak power density (Pmax) of 0.41 Wcm -2 and a significantly reduced degradation rate in current density of ~0.08% h -1 at 0.8 V and 700 °C for a period of 300 hs when humidified H2 (with 3 vol%H2O) was used as fuel and air with 8 vol% CO 2 as oxidant. The demonstrated performance is improved when compared with those of the cells with a blank LSCF electrode (a Pmax of ~0.36 Wcm -2 and a degradation rate of ~0.15% h -1 ) under the same conditions. Furthermore, the adsorption energy calculations suggests that BCO coating makes CO 2 adsorption much weaker than LSCF (-0.54 eV versus -1.07 eV).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗