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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Modulating the Surface Ligand Orientation for Stabilized Anionic Redox in Li‐Rich Oxide Cathodes

Abstract Anionic redox chemistry is emerging as a key concept in the development of high‐energy lithium‐ion batteries, as it enables a nearly doubled charge storage capacity, aiding the development of high‐capacity batteries. However, the anionic reactivity is frequently irreversible from charge to discharge, leading to rapid decay of the capacity and voltage of batteries over long‐term cycling. Although the possibility of controlling the anionic redox reactions by tuning the geometric and electronic structures has recently been proposed, the implementation of this strategy is still a critical challenge. Herein, a strategy is proposed to improve the anionic redox reversibility of a model anionic redox active cathode material, Li 1.2 Ni 0.13 Co 0.13 Mn 0.54 O 2 , by tuning the surface ligand geometry via the growth of a lattice‐compatible spinel LiCoO 2 coating layer on the particle surface. Detailed local structure and first principles investigations reveal that the shape and orientation of the octahedral layer in the host lattice are modified. Accordingly, a two‐band oxygen redox behavior is triggered in the ligand‐orientation‐regulated Li‐rich cathode, leading to enhanced reversibility, and thus, remarkably improved capacity and voltage retention over cycling. This study highlights the importance of controllable ligand orientation, carving a new path for the development and design of Li‐rich cathodes in the future.

Liu, Yanchen↗
DOE OSTI2020

The impact of tillage row orientation on physical and chemical sediment enrichment

Abstract This study aimed to better understand how tillage row orientation with respect to dominant flow‐pathway along hillslope impacts runoff and the transport of different sediment size fractions. Experimental plots were constructed in contour ridge till (CRT) and parallel ridge till (PRT) sites to monitor runoff and sediment fluxes. Particle size fractions of the sediment, along with organic C and N contents were measured to quantify physical and chemical enrichment ratios for the two tillage orientations. In the CRT plot, tillage produced large oriented roughness elements along the contours, which acted as little check dams, while in the PRT site, the roughness elements helped confine and concentrate the runoff. In the CRT, the “check dams” resulted in a runoff coefficient of .03, while in the PRT, the flow confinement between rows produced a runoff coefficient of .82. Moreover, the erosion rates at the CRT site were 97% less than those in the PRT plot. Large contours produced finer sediment fractions due to the selective sorting in ponded furrows. More aggregate sediment fractions were present in the PRT site, which was dominated by rill erosion. Physical enrichment revealed selective entrainment of finer sediment particles during erosion. Finer‐grain particles with higher specific surface areas, attached more organic C resulting in chemical enrichment. Physical and chemical enrichment methods were found to be in good agreement. These findings suggest transport models that can simulate size fraction updates to the soil active layer can be used to estimate SOC redistribution and hence more accurate C budgets.

Wacha, Kenneth M.↗
DOE OSTI2018

Redox-Triggered Orientational Responses of Liquid Crystals to Chlorine Gas

Surface-supported liquid crystals (LCs) that exhibit orientational and thus optical responses upon exposure to ppb concentrations of Cl 2 gas are reported. Computations identified Mn cations as candidate surface binding sites that undergo redox-triggered changes in the strength of binding to nitrogen-based LCs upon exposure to Cl 2 gas. Guided by these predictions, μm-thick films of nitrile- or pyridine-containing LCs were prepared on surfaces decorated with Mn 2+ binding sites as perchlorate salts. Following exposure to Cl 2 , formation of Mn 4+ (in the form of MnO 2 microparticles) was confirmed and an accompanying change in the orientation and optical appearance of the supported LC films was measured. In unoptimized systems, the LC orientational transitions provided the sensitivity and response times needed for monitoring human exposure to Cl 2 gas. Finally, the response was also selective to Cl 2 over other oxidizing agents such as air or NO 2 and other chemical targets such as organophosphonates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Oriented gold nanorod arrays: self-assembly and optoelectronic applications

We present that self-assembly of anisotropic plasmonic nanomaterials into ordered superstructures has become popular in nanoscience because of their unique anisotropic optical and electronic properties. Gold nanorods (GNRs) are a well-defined functional building block for fabrication of these superstructures. They possess important anisotropic plasmonic characteristics that are resulted from strong local electric field and responsive to visible and near infrared light, which attracts extensive attention in various fields, such as biomedical technologies, plasmon-enhanced spectroscopies, and optoelectronic devices. There are recent examples of assembling the GNRs into ordered arrays or superstructures through processes such as solvent evaporation, interfacial assembly. In this review, we describe recent progresses in the development of the self-assembled GNR arrays with focus on the formation of oriented GNR arrays on substrates. We discuss key driving forces such as van der Waals (vdW), electrostatic interactions, steric force, and depletion force. We survey different strategies and self-assembly processes of forming oriented GNR arrays. Lastly, we also overview the applications of the oriented GNR arrays in optoelectronic devices especially surface enhanced Raman scattering (SERS). At the end of this review, we briefly summarize the review and discuss future challenges and perspectives.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Highly oriented and ordered microstructures in block copolymer films

ABSTRACT Block copolymer (BCP) films with long‐range lateral ordering and orientation are crucial for many applications. Here, we report a simple, versatile strategy based on a solution casting procedure, to produce millimeter thick film of BCPs with highly oriented nanostructures. Transmission electron microscope (TEM), small angle X‐ray scattering (SAXS), and Hansen solubility parameters were used to study the morphology and interactions of the system. A variety of BCP‐solvent pairs were investigated. Factors including set‐up geometry, BCP characteristics, solvent evaporation, surface tension, and interactions, such as solvent‐BCP, solvent‐substrate, and BCP‐substrate were examined. A mechanism is proposed to describe the observed long‐range lateral ordering and orientation in films up to 1 mm in thickness. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018 , 56 , 1369–1375

Zhao, Wei↗
DOE OSTI2025

Non-orientable AdS 3 and its holography

Known solutions to three-dimensional gravity with negative cosmological constant consist of either AdS 3 or its orbifolds (or orientifolds). We geometrically derive a novel non-orientable AdS 3 spacetime that is an orientifold of a spinor double cover of AdS 3 . This spacetime’s universal cover contains a lightlike compact direction instead of AdS 3 ’s spacelike compact direction. We show that its gravity theory possesses a simpler excited state spectrum and a Chern-Simons/Wess-Zumino-Witt (CS/WZW) correspondence between a single independent CS term and boundary chiral WZW term. This leads us to suggest that CS theory is able to more fully describe non-orientable pure gravity theory compared to orientable gravity.

AdS-CFT Correspondence↗
DOE OSTI2018

Fiber Orientation Effects in Fused Filament Fabrication of Air-Cooled Heat Exchangers

Fused filament fabrication (FFF) is a type of additive manufacturing based on material extrusion that has long been considered a prototyping technology. However, the right application of material, process, and product can be used for manufacturing of end-use products, such as air-cooled heat exchangers made by adding fillers to the base polymer, enhancing the thermal conductivity. Fiber fillers lead to anisotropic thermal conductivity, which is governed by the process-induced fiber orientation. This article presents an experimental study on the microstructure-property relationship for carbon fiber-filled polyamide used in FFF. Furthermore, the fiber orientation is measured by micro-computed tomography, and the thermal conductivity of manufactured samples is measured. Although the thermal conductivity is raised by more than three times in the fiber orientation direction at a load of only 12 vol.%, the enhancement is low in the other directions, and this anisotropy, along with certain manufacturing restrictions, influences the final part performance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystallographic orientation-dependent strain hardening in a precipitation-strengthened Al-Cu alloy

While the strengthening of Al-Cu alloys due to precipitation has been extensively studied, the effect of crystallographic orientation of the matrix and precipitates, as well as precipitate morphology, on the strain hardening behavior is not well understood. In this paper, we investigate this effect with in situ neutron diffraction during deformation of an Al-Cu alloy (206) after multiple aging treatments. Precipitate-dislocation interactions were found to change from precipitate shearing for microstructures predominantly containing GPI and θ" precipitates to Orowan looping for microstructures with primarily θ' and θ precipitates. Notably, significant anisotropy in strain hardening behavior was observed when θ' precipitates were present, which was attributed to crystallographic orientation dependent load transfer from the Al matrix to the θ' precipitates. The anisotropic load transfer is hypothesized to be caused by the extent of rotation of high aspect-ratio θ' precipitates, owing to dislocations looping around them during plastic deformation of the matrix. Predictions from an analytical model describing the anisotropic magnitude of load transfer from precipitate rotation agree well with experimental results, successfully validating the precipitate rotation hypothesis and explaining the anisotropic strain hardening behavior. This model allows for the prediction of stresses separately in the precipitate and matrix phases as a function of crystallographic orientation, only given the bulk mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Orientation-dependent structural properties during growth and growth mechanism of CoO films

The orientation-dependent local structural properties of CoO films on sapphire substrates during growth were investigated through linearly-polarized extended X-ray absorption fine structure (EXAFS) measurements. Specifically, CoO(1 1 1) and (100) crystals with a rock-salt structure (Fm3m) were epitaxially grown on alpha-Al2O3(0001) and (1012) substrates, respectively, at 700 degrees C using a radio-frequency sputtering system. The local structural properties of CoO films in the in-plane and out-of-plane orientations were quantitatively determined using linearly-polarized EXAFS at the Co K-edge during growth. The EXAFS analysis revealed that during the initial stages of growth, the local structural properties exhibit significant differences compared to thick films, with short atomic distances and large (small) Debye-Waller factors observed in the out-of-plane (in-plane) orientations. The local structural strain mostly diminished when approximately 20 CoO layers accumulated on the substrate. Density functional theory (DFT) calculations further supported these findings by confirming that cobalt atoms initially form stable bonds with the sapphire surface, leading to the simultaneous growth of oxygen and cobalt layers in a coordinated manner through layer-by-layer growth.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica

Porous amorphous silica (a-SiO 2 ) is of both fundamental and practical interests, as they exhibit a large specific surface area and tunable porous network. However, the brittle nature of a-SiO 2 and the presence of pre-existing cracks at both micro- and nano-scales lead to complex mechanical behavior. Here, we systematically investigate the effects of pre-existing crack and its orientation on the mechanical properties of a-SiO 2 with varying pore shapes using reactive molecular dynamics simulations. We demonstrate that pore shape will primarily influence the Young’s modulus (E) and critical energy release rate (G IC ). We further investigate the impact of pore shape and crack orientation by local characterization of the structural parameters. By defining the high stress and inter-mediate regions, the overall mechanical properties are found to be greatly influenced by the pore shape which can be reflected through the spatial distribution of von Mises stress. Overall, G IC is found to increase with the increase of ligament length (also known as pore wall thickness). Meanwhile, the effect of the pre-existing crack on the crack propagation process is confirmed by analyzing the density distribution evolution. These results highlight the interplay between pore morphology and crack orientation in controlling the fracture behaviors in brittle porous materials.

42 ENGINEERING↗
DOE OSTI2025

Enhanced dielectric insulation of biaxially oriented high temperature polyester films for capacitive energy storage

Biaxially oriented polypropylene (BOPP) films are widely used in dielectric capacitors due to their ultralow loss, high breakdown strength, and long lifetime. However, their poor temperature tolerance limits applications in emerging high-temperature environments such as wide-band-gap power electronics in electric vehicles. Here, we report significantly enhanced dielectric insulation properties of biaxially oriented poly(ethylene 2,6-naphthalate) (BOPEN) films compared to biaxially oriented poly(ethylene terephthalate) (BOPET) films, despite their similar semicrystalline morphologies. BOPEN exhibits higher DC and AC breakdown strengths and markedly extended lifetimes at elevated temperatures. For instance, at 120 °C, the DC Weibull lifetime of BOPEN exceeded that of BOPET by over two orders of magnitude and even surpassed that of BOPP. Through comprehensive analyses—leakage current, electric displacement-electric field loops, and thermally stimulated depolarization current—we attribute this superior performance to suppressed homocharge injection and conduction losses, enabled by the rigid naphthalene-based backbone in BOPEN that reduces dipole mobility and chain polarity. These findings underscore the potential of BOPEN as a next-generation polymer dielectric for high-temperature capacitor applications.

25 ENERGY STORAGE↗
DOE OSTI2021

Role of crystallographic orientation on intragranular void growth in polycrystalline FCC materials

In this study, we study the effect of crystallographic orientation and applied triaxiality on the growth of intragranular voids. Two 3D full-field micromechanics methods are used, the dilatational visco-plastic fast-Fourier transform (DVP-FFT) and the crystal plasticity Finite Elements (CP-FE), both of which incorporate a combination of crystalline plasticity and dilatational plasticity. We demonstrate with several select cases that predictions of void growth from both formulations agree qualitatively. With the more computationally efficient DVP-FFT, additional effects of polycrystalline microstructure and the influence of nearest neighborhood are investigated. Crystals bearing a single intracrystalline void are studied in three types of 3D microstructural environments: isolated single crystals, individual equal-sized grains within a regular polycrystal, and individual variable sized grains within a polycrystal with grains and voids randomly located. We show that loading type plays a significant role. In strain-rate controlled conditions, voids in the hardest [111]-crystals grow the fastest in time, whereas in stress-controlled conditions, voids in the softest [100]-crystal grow the fastest in time. The analysis reveals that on average void growth is slower for the same starting orientation in the polycrystal than in the single crystal. We find that at the highest triaxiality tested that the correlation between crystal orientation and void growth rate in the polycrystal strengthens, drawing closer to that seen in the isolated single crystals. These results and model can help guide the microstructural design of polycrystalline materials with high strength and damage-tolerance in high-rate deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Growth behavior and orientation relationships in AISI 304 stainless steel during directional solidification

Highlights: • N–W orientation relationship between the lathy ferrite and austenite was determined. • {103} and <001> of ferrite are parallel to the sample surface and heat flow direction. • Lathy ferrite is elongated in [001], [011], and [123] directions during solidification. - Abstract: The formation mechanism of lathy ferrite in AISI 304 stainless steel during directional solidification was discussed in terms of the orientation relationship between ferrite and austenite. Experimental results show that most of the ferrite laths are arranged parallel and a few ferrite laths with perpendicular morphology can also be observed in the solidified microstructure. Selected-area diffraction patterns by transmission electron microscopy (TEM) and pole figures by electron backscatter diffraction (EBSD) show that Nishiyama–Wassermann orientation relationship between the lathy ferrite and austenite exists in the solidified microstructure. Based on the pole figures of the ferrite, it was found that (103) and [001] of the lathy ferrite are parallel to the sample surface and heat flow direction, respectively, during directional solidification. The elongated directions of the lathy ferrite are found to be [001], [011], and [123], which means that the lathy ferrite grows without preferential direction during directional solidification.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Investigation of structure, morphology and orientation of precipitates in Mg−Bi alloy

Highlights: • Rod-shaped, cuboid-shaped and polyhedral α-Mg{sub 3}Bi{sub 2} are found in MgBi alloy. • The two orientation relationships between Mg{sub 3}Bi{sub 2} and Mg matrix are confirmed. • Growth of rod-shaped Mg{sub 3}Bi{sub 2} is fast along 〈10 1-bar 0〉 direction of precipitate. • Interfacial matching between polyhedral Mg{sub 3}Bi{sub 2} and Mg matrix is the best. - Abstract: In Mg−0.8 at.% Bi binary alloys,the structure, the morphology and the orientation of precipitates were characterized by high-resolution transmission electron microscopy (HRTEM) and high-angle annular dark detector field scanning transmission electron microscopy (HAADF−STEM) techniques. The main precipitate is the α-Mg{sub 3}Bi{sub 2} phase with hexagonal structure (P 3-bar m1). The morphology of α-Mg{sub 3}Bi{sub 2} precipitate is classified into three types, rod-shaped, cuboid-shaped and polyhedral, which are related closely with orientation relationships (ORs) between α-Mg{sub 3}Bi{sub 2} precipitate and αMg matrix. For the first two types of morphologies, precipitate and αMg matrix can maintain the following ORs: [11 2-bar 0]{sub Mg{sub 3Bi{sub 2}}}//[0001]{sub Mg} and (1 1-bar 00){sub Mg{sub 3Bi{sub 2}}}//(1 1-bar 00){sub Mg}. In contrast, another set of ORs between polyhedral α-Mg{sub 3}Bi{sub 2} and αMg matrix can be determined as: [11 2-bar 0]{sub Mg{sub 3Bi{sub 2}}}//[11 2-bar 0]{sub Mg} and (0003){sub Mg{sub 3Bi{sub 2}}}//(1 1-bar 01){sub Mg}. The morphology of α-Mg{sub 3}Bi{sub 2} precipitates is discussed particularly based on the interfacial misfit mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Orientation dependence of the effect of short-range ordering on the plastic deformation of a medium entropy alloy

Multi-principal-element alloys (also known as medium and high entropy alloys) offer a much larger and richer design space than conventional alloys, providing opportunities for discovering new functionalities and their governing physics. Some of these alloys exhibit an outstanding combination of high strength and ductility, linked to the activation of various deformation modes triggered by low-energy stacking faults. However, a pressing question remains: Is the plasticity of medium- and high-entropy alloys governed only by stacking fault energy, or does atomic short-range order (SRO) play a role? Here, to answer this, we investigated how SRO affects the deformation in single-crystalline NiCoCr, with previous contradictory findings. First, we established unique experimental evidence for SRO formation in bulk single crystals using high-energy synchrotron transmission X-Ray Diffraction. By tuning the degree of SRO by aging at high temperatures, twinning density and strain-induced martensitic phase transformation can be significantly increased in the [110] and [111] orientations under tension, increasing the tensile ductility; yet, no increase was observed along the [001] orientation due to lack of TWinning-Induced Plasticity (TWIP) or TRansformation-Induced Plasticity (TRIP), indicating a strong crystallographic orientation dependence. Our first-principles thermodynamic calculations unequivocally show SRO exists and governs the observed microstructural evolution and deformation hardening behavior. Here we find direct proof that SRO triggers a simultaneous TWIP and TRIP in NiCoCr, a rare microstructural evolution path. Our findings establish that the interplay of SRO and plasticity could be exploited to alter deformation modes and yield unprecedented mechanical response in medium- and high-entropy alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Understanding the asymmetric orientations and stress states in polycrystalline NiTi SMA by in-situ synchrotron-based high-energy X-ray diffraction

The stress-induced martensite transformations (SIMTs) dramatically affect the recoverable strain and mechanical response of polycrystalline NiTi. An in-depth understanding of the propagation manner and orientation preference of SIMTs is therefore crucial. Here, in this work, we present a unique asymmetric anisotropy of SIMTs and lattice strains induced by Lüders-type deformation in polycrystalline NiTi, achieved through a combination of in-situ synchrotron X-ray diffraction and uniaxial tensile loading and unloading experiments. Our experimental findings reveal that in polycrystalline NiTi under uniaxial deformation, the asymmetry of SIMTs is attributed to the inhomogeneous strain field caused by the Lüders-type mechanism. The asymmetrical SIMT starts with the forward Lüder band and disappears along with the backward Lüder band. The austenite with the favored orientation of $\langle$110$\rangle$ A //loading direction (LD) transformed and recovered back at a higher rate compared to other orientations during both loading and unloading.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-resolution 3D strain and orientation mapping within a grain of a directed energy deposition laser additively manufactured superalloy

The industrialization of Laser Additive Manufacturing (LAM) is challenged by the undesirable microstructures and high residual stresses originating from the fast and complex solidification process. Non-destructive assessment of the mechanical performance controlling deformation patterning is therefore critical. Here, we use Dark Field X-ray Microscopy (DFXM) to map the 3D subsurface intragranular orientation and strain variations throughout a surface-breaking grain within a directed energy deposition nickel superalloy. DFXM results reveal a highly heterogenous 3D microstructure in terms of the local orientation and lattice strain. The grain comprises ≈ 5 μm-sized cells with alternating strain states, as high as 5 x10 -3 , and orientation differences <0.5°. The DFXM results are compared to Electron Backscatter Diffraction measurements of the same grain from its cut-off surface. Here, we discuss the microstructure developments during LAM, rationalising the development of the deformation patterning from the extreme thermal gradients during processing and the susceptibility for solute segregation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Extracting Grain Orientations from EBSD Patterns of Polycrystalline Materials Using Convolutional Neural Networks

Abstract We present a deep learning approach to the indexing of electron backscatter diffraction (EBSD) patterns. We design and implement a deep convolutional neural network architecture to predict crystal orientation from the EBSD patterns. We design a differentiable approximation to the disorientation function between the predicted crystal orientation and the ground truth; the deep learning model optimizes for the mean disorientation error between the predicted crystal orientation and the ground truth using stochastic gradient descent. The deep learning model is trained using 374,852 EBSD patterns of polycrystalline nickel from simulation and evaluated using 1,000 experimental EBSD patterns of polycrystalline nickel. The deep learning model results in a mean disorientation error of 0.548° compared to 0.652° using dictionary based indexing.

Materials Science↗