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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

The Influence of Mesoscale Particle Structure on the Electrode Degradation and Resultant Electrochemistry of Lithium Ion Cells With Nickel Rich Lithium Nickel Manganese Cobalt Oxide Positive Electrodes

Nickel-rich lithium nickel manganese cobalt oxide, NMC (LiNi x Mn y Co z O 2 ), materials are desirable positive electrodes in lithium ion batteries, providing high capacity and energy density. The mesoscale structure of NMC materials is commonly a polycrystalline aggregate, providing opportunity for short lithium ion transport distance of the small primary particles, yet facile material handling due to the larger secondary particles. On (de)lithiation the NMC unit cell changes volume, where the anisotropic strain can result in secondary particle fracture. This secondary particle fracture process during cycling has been associated with several degradation modes of NMC materials in LIBs. In this work, a milling process was determined whereby the secondary particles could be pre-fractured with retention of the parent primary particle crystallographic structure, crystallite size, and morphology, providing the ability to unambiguously determine the influence of NMC secondary particle size and mesostructure on resultant functional behavior. The bulk and interfacial properties and electrochemistry of as-received commercially obtained polycrystal NMC811 (LiNi 0.8 Mn 0.1 Co 0.1 O 2 , PC NMC) and its milled MPC NMC counterpart were compared. The smaller secondary particle size, higher surface area MPC NMC was found to result in 1) greater cathode tortuosity, 2) reduced surface Ni on the cycled MPC cathodes consistent with surface reconstruction, and 3) increased Ni deposition on the anodes from cathode-anode crosstalk. These factors manifested in unfavorable electrochemical behavior of MPC with lower functional capacity at both 1C and C/10 rates and higher impedance over extended moderate voltage (dis)charge cycling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Determining the Structure-Property Relationships of Quasi-Two-Dimensional Semiconductor Nanoplatelets.

We report a theoretical study of CdSe nanoplatelets aimed at identifying the main factors determining their photophysical properties. Using atomic configurations optimized with density functional theory calculations, we computed quasiparticle and exciton binding energies of nanoplatelets with two to seven monolayers. We employed many body perturbation theory at the GW level and solved the Bethe-Salpeter equation to obtain absorption spectra and excitonic properties. Our results, which agree well with recent experiments, were then used to design a model that allows us to disentangle the effects of quantum confinement, strain induced by passivating ligands, and dielectric environment on the electronic properties of nanoplatelets. We found that, for the model to accurately reproduce our first principle results, it is critical to account for surface stress and consider a finite potential barrier and energy-dependent effective masses when describing quantum confinement. Our findings call into question previous assumptions on the validity of an infinite barrier to describe carrier confinement in nanoplatelets, suggesting that it may be possible to optimize interfacial charge transfer and extraction by appropriately choosing passivating ligands. The model developed here is generalizable to core-shell platelets and enables the description of system sizes not yet directly treatable by first-principles calculations.

Greenwood, Arin R.↗
DOE OSTI2020

InGaSb Defect Filter Layer to Improve Performance of GaSb Solar Cells Grown on GaAs Substrates

The reduction of the threading dislocation density in metamorphic GaSb grown on GaAs substrates through the use of InGaSb defect filter layers has been investigated. More specifically, we study the effects of strain and thickness on the ability of a InGaSb defect filter layer to reduce threading dislocations in GaSb solar cells grown on GaAs substrates. The strain between the GaSb metamorphic layer on GaAs substrate (99.5% relaxed) and the InGaSb defect filter layer is varied by changing the indium composition in the InGaSb layer. Here, it is demonstrated that an InGaSb defect filter layer with 0.6% strain is more effective for blocking threading dislocations compared with higher-strain layers, resulting in improved short-circuit current (J sc ) and open-circuit voltage (V oc ) for the metamorphic GaSb solar cell. The optimization of the defect filter layer involves varying the thickness of the layer to achieve the lowest possible threading dislocation density. This also takes into account the critical thickness of the InGaSb layer on GaSb to avoid generation of threading dislocations from the InGaSb layer itself. It is shown that adding an In 0.11 Ga 0.89 Sb defect filter layer with thickness of 250 nm and 0.6% strain beneath a GaSb solar cell grown on a GaAs substrate improves V oc from 0.1 V to 0.16 V and J sc from 19.7 mA/cm 2 to 24.7 mA/cm 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Degradation of REBCO coated conductors due to a combination of epoxy impregnation, thermal cycles, and quench: Characteristics and a method of alleviation

REBa2Cu3Ox (REBCO) coated conductors are an enabling technology for >1 GHz nuclear magnetic resonance spectrometers that need >23.5 T solenoids, compact high-field fusion reactors beyond the International Thermonuclear Experimental Reactor, and 20 T class accelerator magnets. An in-depth understanding of stress and strain management is critically needed for these applications. Here, we report experimental data and an analysis of damages of REBCO-coated conductors in several scenarios relevant for their applications in high-field magnets and unique to their multi-layer thin film structure. The examined scenarios include failure induced by quench, failure induced by epoxy impregnation, and failure induced by a combination of epoxy impregnation and quench. The root cause is film blistering and peeling induced by thermally interfacial stresses characteristic of multilayered heteroepitaxial thin film structures on thick substrates utilized. The quantitative stress analysis is introduced using simple and easy to use formulas and clearly indicates how materials and structural characteristics affect the magnitude and the distribution of stresses and deflections. Finally, a simple method is introduced for removing degradation of REBCO coated conductors due to epoxy impregnation. Our data and analysis help our understanding of the practical limit of REBCO-coated conductors and can be utilized as a guidance for the physical design of REBCO coated conductors and high-current cables assembled from them and for minimizing damages.

Yin, Shijian (ORCID:0000000224312274)↗
DOE OSTI2025

Chemical Compensation Challenges in Processing Antiferroelectric PbZrO 3 Thin Films

The electric field-induced antipolar-to-polar phase transition in antiferroelectric materials is accompanied by large changes in the structural and functional response, making them attractive for many applications ranging from pulsed energy capacitors to high-strain-high (blocking-)force actuators, solid-state heating and cooling systems, and optoelectronic devices. PbZrO 3 , as an end member of the PZT, (x)PbZr 1–x Ti x O 3 , solid solution, has been the subject of many studies. However, processing of perovskite PbZrO 3 is extremely challenging due to phase instabilities induced by Pb loss at the temperatures necessary for perovskite crystallization. Here, we discuss the challenges associated with Pb loss, as well as its compensation through bulk Pb overstoichiometry and interfacial PbO additions, in chemical solution processed, highly oriented PbZrO 3 thin films. For both 042 o - and 001 o -oriented (o-orthorhombic distortion) PbZrO 3 thin films, the crystallization interfaces are the most important contributors to Pb loss and off-stoichiometric outcomes, and no single approach was sufficient to address these challenges. Pb-rich and Pb-deficient nonperovskite phases including ZrO x were only observable through microscopic characterization, and X-ray diffraction alone could not rule out the presence of such secondary phases. “Ideal” macroscopic antiferroelectric polarization-electric field double hysteresis curves were observed despite (at times) the large presence of secondary phases. However, reduced saturation polarization and increased phase transition electric fields were observed concomitantly with the presence of secondary phase(s) and tentatively assigned to the voltage drop across the ZrO x nanocrystals. Based on these results, it is imperative that the presence of secondary phases always be addressed (beyond X-ray diffraction spectra) in order to correctly evaluate the properties of antiferroelectric films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

SMART transfer method to directly compare the mechanical response of water-supported and free-standing ultrathin polymeric films

Abstract Intrinsic mechanical properties of sub-100 nm thin films are markedly difficult to obtain, yet an ever-growing necessity for emerging fields such as soft organic electronics. To complicate matters, the interfacial contribution plays a major role in such thin films and is often unexplored despite supporting substrates being a main component in current metrologies. Here we present the shear motion assisted robust transfer technique for fabricating free-standing sub-100 nm films and measuring their inherent structural–mechanical properties. We compare these results to water-supported measurements, exploring two phenomena: 1) The influence of confinement on mechanics and 2) the role of water on the mechanical properties of hydrophobic films. Upon confinement, polystyrene films exhibit increased strain at failure, and reduced yield stress, while modulus is reduced only for the thinnest 19 nm film. Water measurements demonstrate subtle differences in mechanics which we elucidate using quartz crystal microbalance and neutron reflectometry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unveiling the Interfacial Reconstruction Mechanism Enabling Stable Growth of the Delafossite PdCoO 2 on Al 2 O 3 and LaAlO 3

Delafossites, composed of noble metal (A + ) and strongly correlated sublayers (BO 2 – ), form natural superlattices with highly anisotropic properties. These properties hold significant promise for various applications, but their exploitation hinges on the successful growth of high-quality thin films on suitable substrates. Unfortunately, the unique lattice geometry of delafossites presents a significant challenge to thin-film fabrication. Different delafossites grow differently, even when deposited on the same substrate, ranging from successful epitaxy to complete growth suppression. These variations often lack a clear correlation to obvious causes like lattice mismatch. Unidentified stabilization mechanisms appear to enable growth in certain cases, allowing these materials to form stable thin films or act as buffer layers for subsequent delafossite growth. This study employs advanced scanning transmission electron microscopy techniques to investigate the nucleation mechanism underlying the stable growth of PdCoO 2 films on Al 2 O 3 and LaAlO 3 substrates grown via molecular-beam epitaxy. Our findings reveal the presence of a secondary phase within the substrate surface that stabilizes the films. This mechanism deviates from the conventional understanding of strain relief mechanisms at oxide heterostructure interfaces and differs significantly from those observed for Cu-based delafossites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Engineering exchange bias at the interface of self-polarized ultrathin ferroelectric Ba⁢Ti⁢O 3 and ferromagnetic La 0.67⁢ Sr 0.33 ⁢Mn⁢O 3

We investigate the emergence and optimization of conventional exchange bias (EB) in ultrathin (<10 nm) ferroelectric (FE) Ba⁢Ti⁢O 3 (BTO)/ferromagnetic (FM) La 0.67 ⁢Sr 0.33⁢ Mn⁢O 3 (LSMO) epitaxial bilayers without an antiferromagnetic (AFM) material. The EB originates from the electronic orbital reconstruction at the FE-FM interface due to the ferroelectric polarization. We achieve maximum EB of approximately 42 Oe with single-domain polarization in nine-unit-cell-thick BTO, setting the BTO thickness above the critical threshold for ferroelectricity yet below the thickness of strain relaxation and multidomain breakdown. Furthermore, the LSMO layer needs to be thick enough to sustain both the FM layer and polarization-induced AFM spin configuration at the LSMO/BTO interface, yet as thin as possible to enable the EB loop shift. The temperature, training, field, and thickness dependence of the EB confirm that the LSMO/BTO interface exhibits conventional EB despite its unconventional origin. Using x-ray magnetic circular dichroism, scanning transmission electron microscopy, and density-functional-theory calculations, we confirm that the macroscopic EB effect originates from the interfacial AFM spin configuration in LSMO driven by FE-induced d-orbital modifications in interfacial Mn ions. Thus, we engineer strong interfacial EB coupling in artificial multiferroics without a conventional AFM material by controlling FE polarization, highlighting the potential for advanced spintronic applications.

exchange bias↗
DOE OSTI2024

Facile Interfacial Reduction Suppresses Redox Chemical Expansion and Promotes the Polaronic to Ionic Transition in Mixed Conducting (Pr,Ce)O 2−δ Nanoparticles

Mixed ionic/electronic conductors (MIECs) are essential components of solid-state electrochemical devices, such as solid oxide fuel/electrolysis cells. For efficient performance, MIECs are typically nanostructured, to enhance the reaction kinetics. However, the effect of nanostructuring on MIEC chemo-mechanical coupling and transport properties, which also impact cell durability and efficiency, has not yet been well understood. Here, in this work, Pr 0.2 Ce 0.8 O 2−δ (PCO20) nanopowders were prepared by coprecipitation, then sintered in a modified dilatometer at three different temperatures (600, 725, and 850 °C) for microstructure evolution, resulting in three samples with different average particle sizes (23, 30, and 53 nm). The chemical strain and electronic/ionic conductivity were then measured simultaneously on stable nanostructures in four isotherms from 550 to 400 °C with steps in pO 2 (1 to 10 –4 atm O 2 ). A microcrystalline bar was prepared and measured for comparison. Particle size reduction led to a monotonically decreasing isothermal redox chemical strain, confirmed by in situ high-temperature, controlled-atmosphere XRD measurements. The corresponding conductivity measurements provided defect chemical insight into the particle size-dependent chemical expansion behavior. The significant weakening of the pO 2 dependence and decreased activation energy for electrical conduction with decreasing particle size indicated a decrease in the reduction enthalpy of PCO, shifting the transition from (Pr) polaronic to ionic behavior to higher pO 2 . STEM-EELS measurements confirmed the majority of Pr was reduced to 3+ in the nanoparticles, while Ce remained 4+. These results demonstrate suppression of deleterious chemical expansion and tailoring of the dominant charge carrier simply through controlling the particle size, providing insights for MIEC microstructural design.

ceria↗
DOE OSTI2020

Ultrahigh temperature in situ transmission electron microscopy based bicrystal coble creep in Zirconia II: Interfacial thermodynamics and transport mechanisms

This work uses a combination of stress dependent single grain boundary Coble creep and zero-creep experiments to measure interfacial energies, along with grain boundary point defect formation and migration volumes in cubic ZrO 2 . These data, along with interfacial diffusivities measured in a companion paper are then applied to analyzing two-particle sintering. The analysis presented here indicates that the large activation volume, v * = v f + v m primarily derives from a large migration volume and suggests that the grain boundary rate limiting defects are delocalized, possibly due to electrostatic interactions between charge compensating defects. The discrete nature of the sintering and creep process observed in the small-scale experiments supports the hypothesis that grain boundary dislocations serve as sources and sinks for grain boundary point defects and facilitate strain during sintering and Coble creep. Model two-particle sintering experiments demonstrate that initial-stage densification follows interface reaction rate-limited kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Strain modulation using defects in two-dimensional MoS 2

We investigate the nature of strain in MoS 2 and correlate it to defect types and densities, while systematically assessing the tolerance of this low dimensional material to He and Au ion irradiations. Through a series of theoretical predictions and experimental observations, we establish the onset of the crystalline-to-amorphous transition in MoS 2 and identify sulfur vacancies as the most favorable defects introduced during irradiation. We note the presence of both tensile and compressive strains, which depend on the types of defects introduced into the lattice and vary with increasing fluence. In conclusion, the results show that defects can be used to tune strain in two-dimensional materials and provide an exciting pathway for using external stimuli to control properties of low dimensional materials.

2-dimensional systems↗
DOE OSTI2022

Effect of grain size on iron-boride nanoglasses

Metallic nanoglasses are made of amorphous grains that are separated by lower-density amorphous boundaries, which have been proposed to enhance plasticity through the deflection of cracks and shear bands at interfaces. It has been difficult to experimentally control grain size and interfacial structure to understand their roles in plastic deformation. Here, we fabricate bulk nanoglasses via compaction and sintering of colloidally synthesized amorphous iron-boride nanoparticles. These nanoglasses have amorphous grains with diameters from 116nm to 576nm and were tested using nanoindentation and micropillar compressions. The nanoglass with a grain size of 576 nm shows the highest elastic modulus and hardness of 101 GPa and 7.4GPa, respectively. Transmission electron microscopy reveals that nanocrystals form within the nanoglasses during compaction. Higher nanocrystal density correlates with higher nanoparticle crystallization enthalpy, an increase in plasticity, and a decrease in yield strength. Plastic strain of 5.0%, yield strength of 3.8GPa, and ultimate compressive strength of 2.7–3.8GPa were achieved. Here we show that the compaction of colloidal metallic glass nanoparticles results in robust bulk samples, with mechanical properties similar to that of other iron-based bulk metallic glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electric field enhanced diffusion welding of alloy 617: Microstructural characteristics and mechanical properties

This study investigated the microstructural characteristics and mechanical behavior of diffusion welded nickel-based Alloy 617 obtained by electric field-assisted sintering (EFAS) using various parameters. The interfacial microstructure exhibited different characteristics including good grain boundary (GB) migration across the interface in the samples diffusion-welded at 1100 °C and a flat interface in the samples joined at 1000 °C and 1050 °C. The interface consisted of fine Al 2 O 3 oxides, while precipitation of interfacial M 23 C 6 carbides was not observed. Grain boundaries migrated across the Al 2 O 3 oxides, leaving these oxides within the grains. Graded grain size was observed, with grain coarsening being more significant near the sample surface due to the temperature gradient induced by EFAS. Tensile testing revealed that the specimens fractured in the matrix away from the interface, indicting strong diffusion-welded joints. Further, the peak tensile strength of 807 MPa was obtained in the samples welded at 1000 °C due to minimal grain growth. The materials obtained at 1100 °C exhibited reduced tensile strength but improved ductility. Strain maps revealed by digital image correlation showed alternating high and low strain segments in the samples produced at 1000 °C and 1050 °C, indicating that the flat interfaces with no GB migration were less ductile compared to the matrix. A greater strain uniformity was observed along the bond interfaces with improved GB migration. The hardness reduced near the sample surfaces due to enlarged grains induced by temperature gradient. This study demonstrates that GB migration and enhanced mechanical strength can be achieved in diffusion-welded Alloy 617.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Visualizing Energy Transfer at Buried Interfaces in Layered Materials Using Picosecond X-Rays

Understanding the fundamentals of nanoscale heat propagation is crucial for next-generation electronics. For instance, weak van der Waals bonds of layered materials are known to limit their thermal boundary conductance (TBC), presenting a heat dissipation bottleneck. In this paper we present a new non-destructive method to probe heat transport in nanoscale crystalline materials using time-resolved x-ray measurements of photo-induced thermal strain. This technique directly monitors time-dependent temperature changes in the crystal and the subsequent relaxation across buried interfaces by measuring changes in the c-axis lattice spacing after optical excitation. We investigate films of five different layered transition metal dichalcogenides MoX 2 [X= S, Se, Te] and WX 2 [X= S, Se] as well as graphite and a W-doped alloy of MoTe 2 , on c-plane sapphire substrates, finding TBC values in the range 10-30 MWm -2 K -1 at room temperature. In conjunction with molecular dynamics simulations, we show that the high thermal resistances are a consequence of weak interfacial van der Waals bonding and low phonon irradiance. This work paves the way for an improved understanding of thermal bottlenecks in emerging three-dimensional heterogeneously integrated technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Amorphous complexions alter the tensile failure of nanocrystalline Cu-Zr alloys

Grain boundary-based mechanisms are known to control the plastic deformation and failure of nanocrystalline metals, with manipulation of the boundary structure a promising path for tuning this response. In this study, the role of interfacial structural disorder on plasticity and failure of nanocrystalline Cu-Zr alloys is investigated with in situ scanning electron microscopy tensile deformation experiments. Two model materials are created, one with only the typical ordered grain boundaries and another with amorphous intergranular films interspersed into the boundary network, while the microstructures are otherwise identical. Hence, the importance of complexion type on plasticity and failure is isolated by only varying complexion structure. Here, the tensile experiments show that failure of the samples containing amorphous films is significantly retarded, as evidenced by an increase in the cross-sectional area reduction, a decrease in the occurrence of shear-dominated failure, a decrease in strain localization, and fracture surfaces with more elongated dimple features. As a whole, this study provides direct evidence that structural disorder at the grain boundaries can be beneficial for improving the ductility of nanocrystalline metals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Suppression of irradiation hardening in tungsten-coated ferritic steel for fusion reactor blanket applications

W-coated reduced activation ferritic steels have been developed for use as plasma facing components in fusion reactor blankets, offering excellent sputtering resistance and structural strength. Previous high-temperature coating methods, such as diffusion bonding and brazing, caused interfacial deterioration due to thermal stress from mismatched thermal expansion between W and reduced activation ferritic steel. To address this, underwater explosive welding was introduced as a high-velocity cold process that joins dissimilar materials while maintaining a strong, thin interface without the thermal issues associated with traditional methods. In this study, the effects of neutron irradiation on the hardness and microstructure in W-coated F82H reduced activation ferritic steel (W/F82H) joined by underwater explosive welding are investigated. Following neutron irradiation at 290 °C, irradiation hardening is suppressed in W, F82H, and their interface within the W/F82H material. Furthermore, microstructural observations indicate that the recovery of work hardening and relaxation of elastic strain introduced during coating significantly contribute to the suppression of irradiation hardening in W/F82H. In conclusion, W/F82H exhibits significantly suppressed irradiation hardening compared with those in stand-alone materials. This suppression is explained by residual stress from thermal expansion mismatch and the unique microstructure at the interface. These results provide valuable insights for the development of more durable materials in nuclear fusion applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing the Formation of Cathode-Electrolyte Interphase on Lithium Iron Phosphate Cathodes via Operando Mechanical Measurements

Interfacial instabilities in electrodes control the performance and lifetime of Li-ion batteries. While the formation of solid-electrolyte interface (SEI) on anodes has received much attention, there is still lack of understanding about the formation of cathode-electrolyte interface (CEI) on the cathodes. To fill this gap, we report on dynamic deformations on lithium iron phosphate, LiFePO 4 cathodes during charge / discharge by utilizing in-operando digital image correlation, impedance spectroscopy and Cryo X-ray photoelectron spectroscopy. LiFePO4 cathodes were cycled in either LiPF 6 , LiClO 4 or LiTFSI- containing organic liquid electrolytes. Beyond the first cycle, Li-ion intercalation results in a nearly linear correlation between electrochemical strains and the state of (dis)-charge, regardless of the electrolyte chemistry. However, during the first charge in LiPF 6 - containing electrolyte, there is a distinct irreversible positive strain evolution at the onset of anodic current rise as well as current decay at around 4.0V. Impedance studies show the increase in surface resistance in the same potential window, suggesting the formation of CEI layers on the cathode. The chemistry of the CEI layer was characterized by X-ray photoelectron spectroscopy. LiF is detected in CEI layer starting as early as 3.4 V and Li $x$ PO $y$ F $z$ appeared at voltages higher than 4.0 V during the first charge. In conclusion, our approach offers new insights into the formation mechanism of CEI layers on the cathode electrodes, which is crucial for the development of robust cathode and electrolyte chemistries for higher performance batteries.

25 ENERGY STORAGE↗
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↗