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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A closer look at how symmetry constraints and the spin–orbit coupling shape the electronic structure of Bi(111)

Abstract Fully relativistic density-functional-theory calculations of Bi(111) thin films are analyzed to revisit their two metallic surface-states branches. We first contrast these metallic branches with surface states arising at gaps in the valence band opened by the spin–orbit coupling (SOC). We find that the two metallic branches along Γ M ‾ do not overlap with the bulk band at the zone boundary,M. We show that the spin texture observed in such states cannot be traced to the lifting of Kramers’ degeneracy. Instead, we track them to the m j = ± 1 / 2 – m j = ± 3 / 2 SOC splitting, the potential anisotropy for in-plane and out-of-plane states, and the coupling between the opposite surfaces of a slab occurring nearM, which is driven by a spatial redistribution of the four metallic states composing the two metallic branches. Each of these branches appears to be non-degenerate at the tested surface, yet each is degenerate with another state of opposite spin at the other surface. Nevertheless, the four metallic states bear some contribution on both surfaces of the film because of their spatial redistribution nearM. The overlapping among these states nearM, afforded by their spatial redistribution on both surfaces, causes a hybridization that perpetuates the splitting between the two branches, makes the film’s electronic structure thickness dependent nearM, extinguishes the magnetic moment of the metallic states avoiding the magnetic-moment discontinuity atM, and denies the need or expectancy of the metallic branches becoming degenerate atM. We propose that theoppositespin polarization observed for the two metallic branches occurs because the surface atoms retain their covalent bonds and thus cannot afford magnetic polarization. We show that the Rashba-splitting of the metallic states for inversion-asymmetric films does not have a fixed magnitude but can be tuned by changing the perturbation breaking inversion symmetry.

Physics↗
DOE OSTI2025

Completely Multipolar Model for Many-Body Water–Ion and Ion–Ion Interactions

This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion pairings. We find that all individual EDA terms remain well-approximated in the CMM for ion-water and ion-ion interactions, except for polarization, which shows errors due to the partial covalency of ion interactions near their equilibrium. We quantify the onset of the dative bonding regime by examining the change in molecular polarizability and Mayer bond indices as a function of distance, showing that partial covalency manifests by breaking the symmetry of atomic polarizabilities while strongly damping them at short-range. This motivates an environment-dependent atomic polarizability parameter that depends on the strength of the local electric field experienced by the ions to account for strong damping, with anisotropy introduced by atomic multipoles. The resulting CMM model for ions provides accurate dimer surfaces and three-body polarization and charge transfer compared to EDA, and shows excellent performance on various ion benchmarks including vibrational frequencies and cluster geometries.

Heindel, Joseph P↗
DOE OSTI2020

Local strain-dependent electronic structure and perpendicular magnetic anisotropy of a MnGaN 2D magnetic monolayer

Local strain-dependent spin-polarized electronic structure of a two-dimensional (2D) magnetic layer is an exciting property for practical applications. For example, it holds the promise for advanced ultrathin spintronic nanodevices with customized electronic and magnetic properties by local strain engineering. Here, we demonstrate that the spin-polarized electronic structure of a 2D manganese gallium nitride (MnGaN-2D) magnetic monolayer is sensitive to intrinsic local lattice strain, as proven by first-principles calculations and indicated by scanning tunneling spectroscopy measurements. Atomic resolution images reveal a highly non-Gaussian lattice spacing/strain distribution, while the spectroscopy reveals variations in the electronic density of states. Simulations of the MnGaN-2D monolayer based on first-principles calculations, including both isotropic and anisotropic strains, confirm a highly strain-dependent manganese partial density of states. Spin-orbit coupling is included which indicates either out-of-plane perpendicular magnetic anisotropy (PMA) or in-plane magnetic anisotropy, dependent on the type of strain whether compressive or tensile, suggesting that MnGaN-2D is magnetoelastic. The MnGaN-2D PMA is further supported by superconducting quantum interference device magnetometry measurements which reveal a high spin polarization of ~ 79 % at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Interlayer reinforcement of 3D printed concrete by the in-process deposition of U-nails

Highlights: • An in-process interlayer reinforcement approach for 3D concrete printing was proposed through the concurrent deposition of U-nails. • Significant strength and toughness improvement was achieved for U-nail reinforced 3D-printed concrete. • The bridge linking effect and dowel action of U-nails were analysed. • Response surface method were utilised to quantify the effects of U-nails on the interlayer bonding behaviour. 3D concrete printing has tremendous potential for construction manufacturing; however, weak interface bonding between adjacent layers remains a well-known issue that affects the mechanical properties of printed structures. The layers introduce anisotropy and reduce the capacity to resist tensile and shear loads. Reinforcements, inserted perpendicular to the printed layers to traverse the interfaces, can improve these limitations, but the insertion of reinforcements is difficult to achieve in practice, and there are few published studies exploring appropriate methods. This study presents a promising approach using U-shaped nails inserted into concrete during the printing process. The bridging effect and dowel action of the applied U-nails are visualised and analysed to elucidate the toughness improvement. The ultimate tensile strength and shear strength of 3D printed concrete are significantly increased by 145.0% and 220.0%, respectively. U-nails with a filament thickness of 2–2.5 mm are recommended to yield optimal improvement in the interlayer strength.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Uniaxial Spin Texture in a Superconducting Electron Gas Revealed by Exchange Interactions

Two-dimensional (2D) superconductors with spin-textured Fermi surfaces can be a platform for realizing unconventional pairing states and are of substantial interest in the context of quantum information science and superconducting spintronics/orbitronics. We observed an unusual in-plane uniaxial anisotropy in the superconducting 2D electron gas (2DEG) formed at EuOx/KTaO3 (110) interfaces. This anisotropy is not evident in AlOx/KTaO3 (110) where the overlayer is nonmagnetic. Our results are consistent with a highly anisotropic “half-Rashba” spin-textured Fermi surface in 2DEGs formed at the KTaO3 (110) interface that is hidden from external magnetic fields due to a near cancellation between orbital and spin moments but revealed by exchange interactions of the electrons in the 2DEG with Eu moments near the EuOx/KTaO3 (110) interface. The interactions between the uniaxial spin texture and the magnetic overlayer offer previously unexplored ways to explore the interplay between magnetism and 2D superconductivity.

Yang, Junyi↗
DOE OSTI2025

Ultrasonic characterization of material heterogeneities in stainless steel components produced by laser powder bed fusion

We introduce pulse-echo ultrasound as a method for characterizing the impact of powder bed fusion parameters on the properties of additively manufactured stainless-steel components, their material anisotropy, and location-dependent heterogeneity. Our results indicate that accurate characterization requires careful selection of ultrasonic propagation paths, which must consider the direction of additive layering, variations in processing parameters, and the component's geometry. We employed two distinct methods to estimate material properties from ultrasonic data: One assumes isotropy, while the other accounts for anisotropic interactions during the propagation of elastic waves. When applied to samples fabricated with laser energy densities ranging from 24 to 42 J/mm³ , these methods revealed transverse isotropy and weak anisotropy (quantified by small Thomsen parameters, ε = 0.0651 and γ = 0.0092) and less than a ∼6 % change in acoustic impedance. The assumption of isotropy, in this case, leads to small errors (less than 4 % or 1 % for Young's modulus in the build or transverse directions) when estimating orthotropic material properties using ultrasonic data measured along just two orthogonal directions, one of which must align with the build direction. By comparing ultrasonic measurements — which aggregate the spatial variability in material properties along the length of elastic wave propagation into a single value — with localized measurements obtained from surface nanoindentation, we uncovered and spatially profiled significant differences between the surface and interior properties. Specifically, the surface Young's modulus decreased from approximately 210 GPa to 180 GPa within a depth of about 3 mm. We attribute this surface-localized heterogeneity in PBF-fabricated components to distinct thermal histories experienced by the surface and interior regions. Collectively, the results of this study establish a framework for the ultrasonic characterization of material heterogeneity and anisotropy in material properties and demonstrate its application in additively manufactured metal components.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Understanding process-microstructure-property relationships in laser powder bed fusion of non-spherical Ti-6Al-4V powder

Powder feedstock is a major cost driver in metal additive manufacturing (AM). Replacing the spherical powder with the cost-efficient non-spherical one can reduce the feedstock cost up to 50% and attract more interest to adopt AM in production and new alloy development. Here, for this paper, a comprehensive study was conducted to understand process-microstructure-property relationships in laser powder bed fusion of hydride-dehydride Ti-6Al-4V powder. We demonstrated that variation of laser scan speed had a significant impact on the grain structure, pore evolution and properties compared to laser power. Dynamic X-ray radiography showed that with decreasing scan speed at a constant laser power, a transition from conduction to keyhole mode laser processing occurred, in which a deeper melt pool at lower scan speed intensified texture. In other words, an increase in laser scan speed resulted in formation of the refined prior β grains with shape factor of ~5, lowering the anisotropy. Furthermore, the degree of variant selection was evaluated based on the analyzed texture as a function of laser power and scan speed. With increasing laser scan speed, the dominant α/α boundary type was altered from type 2 to 4 and the degree of variant selection was noticeably decreased. On the other hand, increasing laser power left the morphology of prior β grains, their size, and the dominant α/α boundary (type 4) unchanged, while the texture and anisotropy were intensified, and the degree of variant selection was slightly decreased. Finally, dependency of surface roughness and microhardness were discussed as a function of laser processing parameters.

variant selection↗
DOE OSTI2021

Systematics and Consequences of Comet Nucleus Outgassing Torques

Anisotropic outgassing from comets exerts a torque sufficient to rapidly change the angular momentum of the nucleus, potentially leading to rotational instability. Here, we use empirical measures of spin changes in a sample of comets to characterize the torques, and to compare them with expectations from a simple model. Both the data and the model show that the characteristic spin-up timescale, τ {sub s}, is a strong function of nucleus radius, r {sub n}. Empirically, we find that the timescale for comets (most with perihelion 1–2 au and eccentricity ∼0.5) varies as τ{sub s}∼100r{sub n}{sup 2}, where r {sub n} is expressed in kilometers, and τ {sub s} is in years. The fraction of the nucleus surface that is active varies as f{sub A}∼0.1r{sub n}{sup −2}. We find that the median value of the dimensionless moment arm of the torque is k {sub T} = 0.007 (i.e., ∼0.7% of the escaping momentum torques the nucleus), with weak (<3σ) evidence for a size dependence k{sub T}∼10{sup −3}r{sub n}{sup 2}. Sub-kilometer nuclei have spin-up timescales comparable to their orbital periods, confirming that outgassing torques are quickly capable of driving small nuclei toward rotational disruption. Torque-induced rotational instability likely accounts for the paucity of sub-kilometer short-period cometary nuclei, and for the pre-perihelion destruction of sungrazing comets. Torques from sustained outgassing on small active asteroids can rival YORP torques, even for very small (≲1 g s{sup −1}) mass-loss rates. Finally, we highlight the important role played by observational biases in the measured distributions of τ {sub s}, f {sub A}, and k {sub T}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Enhanced laser-induced damage performance of all-glass metasurfaces for energetic pulsed laser applications

To fabricate optical components with surface layers compatible with high power laser applications that may operate as antireflective coatings, polarization rotators, or harness physical anisotropy for other uses, metasurfaces are becoming an appealing candidate. In this study, a large-beam (1.05 cm diameter) 351-nm laser-induced damage testing was done on an all-glass metasurface structure composed of cone-like features with a subwavelength spacing of adjacent features. These structures were fabricated on untreated fused silica glass and damage tested, as were structures that were fabricated on fused silica glass that experienced a preliminary etching process to remove the surface Beilby layer that is characteristic of polished fused silica. The laser-induced damage onset for structures on untreated fused silica glass was 19.3 J∙cm -2 , while the sample that saw an initial pretreatment etch exhibited an improved damage onset of 20.4 J∙cm -2 , only 6% short of the reference pretreated glass damage onset of 21.7 J∙cm -2 . For perspective, the National Ignition Facility (NIF) operational average fluence at this wavelength and pulse length is about 10 J/cm2. At a fluence of 25.5 J∙cm -2 , the reference (pretreated) fused silica initiated 5.2 damage sites per mm 2 , while the antireflective metasurface sample with a preliminary etching process treatment initiated 9.8 damage sites per mm 2 . In conclusion, these findings demonstrate that substrate-engraved metasurfaces are compatible with high energy and power laser applications, further broadening their application space.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Coercivity of (Fe 0.7 Co 0.3 ) 2 B Nanowire and Its Bonded Magnet

(Fe 0.7 Co 0.3 ) 2 B are potential permanent magnets material due to its large saturation magnetization and high Curie temperature. However, it has moderate magnetocrystalline anisotropy (MCA) and low coercivity. One way to improve its coercivity is to combine the contributions from magnetocrystalline- and magnetic-shape anisotropy by preparing (Fe 0.7 Co 0.3 ) 2 B nanowires. We study the effects of size, morphology, and surface defects on the hard magnetic properties of nanowires using micromagnetic simulation. The hard magnetic properties of (Fe 0.7 Co 0.3 ) 2 B nanowire-bonded magnets are estimated, including the role of inter-wire magnetostatic interaction. By considering the existence of local reductions in MCA energy of up to 30% on the surface layer of nanowires, the anisotropic bonded magnet with a 65% vol. of (Fe 0.7 Co 0.3 ) 2 B nanowires would have typical remanence, B r = 7.6–8.4 kG, coercivity, H ci = 9.6–9.9 kOe, and maximum energy product, (BH) m = 14–17.8 MGOe. Developing effective technology for synthesizing nanowires and fabricating corresponding bonded magnets is promising for manufacturing practical magnets based on the magnetic phase with a relatively low or moderate MCA, such as (Fe 0.7 Co 0.3 ) 2 B.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fabric controls on fracture surface roughness of an architected rock material

Fluid flow through fractures is intimately linked to the fracture surfaces that define the void geometry through which fluids flow. Thus, an understanding of what controls fracture surface roughness is essential to the development of models for predicting fluid transport through fractured rock. The difficulty in predicting surface roughness arises from the complexity of rock which is inherently heterogeneous and nonuniform in composition, fabric, and structural components, even when samples are acquired from the same rock mass. Here, a benchmarked-simulation approach motivated from geo-architected 3D printed synthetic gypsum rocks is used to provide insight into the competing contributions from fabric and layering on fracture roughness formation. Simulation results from a discrete element model (Particle Flow Code, Itasca Consulting Group, Inc.) clearly indicate that the relative orientation between mineral layers and in-layer mineral fabric, and the variability in mineral bonding strengths determine whether anisotropic corrugated surfaces or isotropic surfaces are formed. Weak mineral layers oriented perpendicular to the applied load resulted in strong roughness anisotropy. Peak failure loads were found to vary up to 30% depending on the strength of the mineral fabric at the location of fracture initiation, which provides insight into the observed high variability in strength values of natural rock. The uniqueness of induced fracture roughness and peak failure load is intimately linked to layering, mineral fabric, and their distribution in the rock. These findings have important implications for any architected material fabricated through serial printing of layers with local compositional heterogeneity.

3D printed rock↗
DOE OSTI2021

Work Function Engineering of 2D Materials: The Role of Polar Edge Reconstructions

2D materials have attracted tremendous interest as functional materials because of their diverse and tunable properties, especially at their edges. A material’s work function is a critical parameter in many electronic devices; however, a fundamental understanding and a path toward large alterations of the work function in 2D materials still remain elusive. Here in this paper, we report the first evidence for anisotropy of the work function in 2D MoS 2 from first-principles calculations. We also demonstrate large work-function tunability (in the range of 3.45–6.29 eV) choosing the 2H phase of MoS 2 as a model system by sampling various edge configurations. We furthermore reveal the origin of this work function anisotropy and tunability by extending the existing work function relation to the local dipole moment at surfaces of 3D materials to those at edges in 2D materials. We then use machine-learning approaches to correlate work function with edge structures. These results pave the way for intrinsic edge engineering for electronic and catalytic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Enhanced Interface-Driven Perpendicular Magnetic Anisotropy by Symmetry Control in Oxide Superlattices

Perpendicular magnetic anisotropy (PMA) has recently been shown to emerge at interfaces of 3d and 5d transition-metal oxides (TMOs). However, strategies to systematically stabilize such interface-driven PMA still remains elusive, hindering further applications of this design approach. Here, tuning crystal symmetry is shown to be an effective means to engineer this interfacial phenomenon. The evolution of PMA strength as a function of ferromagnetic oxide thickness quantitatively reveals the competition between volume- and interface-specific contributions that determine the magnetic anisotropy. By applying different degrees of epitaxial strain, the relative contributions to PMA are modulated, clearly revealing their correlations with crystal symmetries. To be more specific, the volume anisotropy energy is found to be correlated with the tetragonal distortion of the ferromagnetic layer, while the interface anisotropy energy is mainly modulated by the octahedral tilting at the interface. With these insights, superlattices with enhanced interface-driven PMA and higher Curie temperature are realized. These findings reveal a route to engineering interface-driven PMA and associated magnetic phenomena in TMO heterostructures for future spintronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum oscillation of thermally activated conductivity in a monolayer WTe 2 -like excitonic insulator

Recently, quantum oscillation of the resistance in insulating monolayer WTe 2 was reported. An explanation in terms of gap modulation in the hybridized Landau levels of an excitonic insulator was also proposed by one of us. However, the previous picture of gap modulation in the Landau levels spectrum was built on a pair of well nested electron and hole Fermi surfaces, while the monolayer WTe 2 has one hole and two electron Fermi pockets with relative anisotropy. In this work we demonstrate that for system like monolayer WTe 2 , the excitonic insulating state arising from the coupled one hole and two electron pockets possesses a finite region in interaction parameter space that shows gap modulation in a magnetic field. In this region, the thermally activated conductivity displays the 1/B periodic oscillation and it can further develop into discrete peaks at low temperature, in agreement with the experimental observation. We show that the relative anisotropy of the bands is a key parameter and the quantum oscillations decrease rapidly if the anisotropy increases further than the realistic value for monolayer WTe 2 .

2-dimensional systems↗
DOE OSTI2023

Possible surface magnetism in the topological Kondo insulator candidate FeSi

Our group has previously reported the existence of a conducting surface state (CSS) in FeSi, a candidate for a d-electron topological Kondo insulator (TKI), at low temperature. In this paper, we present the electrical transport properties of single crystals of FeSi studied in the phase space of temperature (T), magnetic field (B), and the angle (θ) between the electrical current and B. The normalized T-dependent electrical resistance (R) of a successively thinned FeSi crystal provides further confirmation of the existence of a CSS. We report that, in the CSS, the magnetoresistance (MR) exhibits a hysteresis loop bounded within ±0.5 T, suggesting two-dimensional magnetic ordering. The hysteretic MR is asymmetric in B and anisotropic with respect to θ. Further exploration of R(θ) at a fixed field of 9 T reveals an initial progressive rotation of the axis for twofold rotational symmetry from 2 to 10 K, then a stabilized axis for twofold symmetry until, at T > 40 K, the anisotropy vanishes, coincident with the disappearance of the CSS. Furthermore, these observations point to a possible magnetically ordered surface state that has been reported in similar systems such as FeSi nanofilms and bulk SmB 6 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Heat conduction in an irregular magnetic field. Part 2. Heat transport as a measure of the effective non-integrable volume

Given the large anisotropy of transport processes in magnetized plasmas, the magnetic field structure can strongly impact heat diffusion: magnetic surfaces and cantori form barriers to transport while chaotic layers and island structures can degrade confinement. When a small but non-zero amount of perpendicular diffusion is included, the structure of the magnetic field becomes less important, allowing pressure gradients to be supported across chaotic regions and island chains. We introduce a metric for the effective volume over which the local parallel diffusion dominates based on the solution to the anisotropic heat diffusion equation. To validate this metric, we consider model fields with a single island chain and a strongly chaotic layer for which analytic predictions of the relative parallel and perpendicular transport can be made. We also analyse critically chaotic fields produced from different sets of perturbations, highlighting the impact of the mode number spectrum on the heat transport. Our results indicate that this metric coincides with the effective volume of non-integrability in the limit $\kappa _{\perp } \rightarrow 0$ , where $\kappa_{\perp}$ is the perpendicular diffusion coefficient. We propose that this metric be used to assess the impact of non-integrability on the heat transport in stellarator equilibria.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Diffuse sources, clustering, and the excess anisotropy of the radio synchrotron background

ABSTRACT We present the largest low frequency (120 MHz) arcminute resolution image of the radio synchrotron background (RSB) to date, and its corresponding angular power spectrum of anisotropies (APS) with angular scales ranging from 3° to 0.3 arcmin. We show that the RSB around the north celestial pole has a significant excess anisotropy power at all scales over a model of unclustered point sources based on source counts of known source classes. This anisotropy excess, which does not seem attributable to the diffuse Galactic emission, could be linked to the surface brightness excess of the RSB. To better understand the information contained within the measured APS, we model the RSB varying the brightness distribution, size, and angular clustering of potential sources. We show that the observed APS could be produced by a population of faint clustered point sources only if the clustering is extreme and the size of the Gaussian clusters is ≲1 arcmin. We also show that the observed APS could be produced by a population of faint diffuse sources with sizes ≲1 arcmin, and this is supported by features present in our image. Both of these cases would also cause an associated surface brightness excess. These classes of sources are in a parameter space not well probed by even the deepest radio surveys to date.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Modification to the Hawking temperature of a dynamical black hole by a flow-induced supertranslation

One interesting proposal to solve the black hole information loss paradox without modifying either general relativity or quantum field theory, is the soft hair, a diffeomorphism charge that records the anisotropic radiation in the asymptotic region. This proposal, however, has been challenged, given that away from the source the soft hair behaves as a coordinate transformation that forms an Abelian group, thus unable to store any information. To maintain the spirit of the soft hair but circumvent these obstacles, we consider Hawking radiation as a probe sensitive to the entire history of the black hole evaporation, where the soft hairs on the horizon are induced by the absorption of a null anisotropic flow, generalizing the shock wave considered in [1, 2]. To do so we introduce two different time-dependent extensions of the diffeomorphism associated with the soft hair, where one is the backreaction of the anisotropic null flow, and the other is a coordinate transformation that produces the Unruh effect and a Doppler shift to the Hawking spectrum. Together, they form an exact BMS charge generator on the entire manifold that allows the nonperturbative analysis of the black hole horizon, whose surface gravity, i.e. the Hawking temperature, is found to be modified. The modification depends on an exponential average of the anisotropy of the null flow with a decay rate of 4M, suggesting the emergence of a new 2-D degree of freedom on the horizon, which could be a way out of the information loss paradox.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗