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At least 145 records · Page 8

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NASA NTRS2004

Defect Clustering and Nano-phase Structure Characterization of Multicomponent Rare Earth-Oxide-Doped Zirconia-Yttria Thermal Barrier Coatings

Advanced thermal barrier coatings (TBCs) have been developed by incorporating multicomponent rare earth oxide dopants into zirconia-based thermal barrier coatings to promote the creation of the thermodynamically stable, immobile oxide defect clusters and/or nanophases within the coating systems. In this paper, the defect clusters, induced by Nd, Gd, and Yb rare earth dopants in the zirconia-yttria thermal barrier coatings, were characterized by high-resolution transmission electron microscopy (TEM). The TEM lattice imaging, selected area diffraction (SAD), and electron energy-loss spectroscopy (EELS) analyses demonstrated that the extensive nanoscale rare earth dopant segregation exists in the plasma-sprayed and electron-physical-vapor-deposited (EB PVD) thermal barrier coatings. The nanoscale concentration heterogeneity and the resulting large lattice distortion promoted the formation of parallel and rotational defective lattice clusters in the coating systems. The presence of the 5-to 100-nm-sized defect clusters and nanophases is believed to be responsible for the significant reduction of thermal conductivity, improved sintering resistance, and long-term high temperature stability of the advanced thermal barrier coating systems.

Zhu, Dongming↗

DOE OSTI2026

Nanoscale Defects as Probes of Time-Reversal Symmetry Breaking

Nanoscale defects such as nitrogen-vacancy (NV) centers can serve as sensitive and noninvasive probes of electromagnetic fields and fluctuations from materials, which in turn can be used to characterize these systems. Here we specifically discuss how NV centers can probe time-reversal symmetry breaking (TRSB) phenomena in low-dimensional electronic systems. We argue that the difference in relaxation rates Γ$_{±\hat{z}}$ of NV centers starting from 𝑚 = ±1 spin states to the ground state with 𝑚 = 0 directly probes TRSB. The effect arises from the difference in the fluctuation spectrum of left- and right-polarized electromagnetic fields emanating from such materials. In the quantum Hall setting, the NV center experiences (nearly zero) large additional contribution to its relaxation due to the presence of the material when its magnetic dipole (anti)aligns with the external field. More generally, the difference in the relaxation rates is sensitive to the imaginary part of the wave-vector-dependent Hall conductivity. We argue that this can be used to determine the Hall viscosity, which can potentially distinguish candidate fractional quantum Hall states and be used to infer the pairing angular momentum in TRSB superconductors. We compute the average relaxation rate [Γ$_{+\hat{z}}$ + Γ$_{-\hat{z}}$] near thin film superconductors and find that it exhibits a Hebel-Slichter-like enhancement below 𝑇 𝑐 . The difference Γ$_{+\hat{z}}$ −Γ$_{-\hat{z}}$ also inherits this peak but is only nonzero for 𝑇 < 𝑇 𝑐 and only if the superconductivity is chiral. We provide concrete estimates for observing this effect in stacked twisted bismuth strontium calcium copper oxide flakes.

NV centers↗

DOE OSTI2026

Brittle-to-Ductile Transition Temperature Decreases at the Microscale in Muscovite Mica

Characterizing the structural and chemical transitions of muscovite mica across various scales and thermal profiles is essential for ensuring the reliability of high-voltage power insulation, aerospace thermal barriers, and nanoscale semiconductor substrates under extreme operational stress. Here, we investigate notch fracture toughness $K^{n}_{Ic}$ of muscovite mica as a function of feature size w and temperature T with microscale shear testing. $K^{n}_{Ic}$ decreased and then stayed constant as w increased, likely from fabrication-induced changes to the microstructure and roughness. Moreover, $K^{n}_{Ic}$ initially decreased and then increased as temperature T increased, with the reversal in trend indicative of a brittle-to-ductile transition. Complementary Raman spectroscopy and molecular dynamics showed that the observed trends were due to an increase in bond lengths and a decrease in critical stresses/strains. In comparing the microscale results to macroscale counterparts, it was surmised that the decrease in brittle-to-ductile transition temperature was due to an increase in the dehydroxylation rate.

DelRio, Frank W. [Sandia National Laboratories (SN↗

DOE OSTI2024

Gold–Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential

Monolayer protected metal clusters comprise a rich class of molecular systems and are promising candidate materials for a variety of applications. While a growing number of protected nanoclusters have been synthesized and characterized in crystalline forms, their dynamical behavior in solution, including prenucleation cluster formation, is not well understood due to limitations both in characterization and first-principles modeling techniques. Recent advancements in machine-learned interatomic potentials are rapidly enabling the study of complex interactions such as dynamical behavior and reactivity on the nanoscale. Here, we develop an Au-S-C-H atomic cluster expansion (ACE) interatomic potential for efficient and accurate molecular dynamics simulations of thiolate-protected gold nanoclusters (Au n (SCH 3 ) m ). Trained on more than 30,000 density functional theory calculations of gold nanoclusters, the interatomic potential exhibits ab initio level accuracy in energies and forces and replicates nanocluster dynamics including thermal vibration and chiral inversion. Long dynamics simulations (up to 0.1 μs time scale) reveal a mechanism explaining the thermal instability of neutral Au 25 (SR) 18 clusters. Specifically, we observe multiple stages of isomerization of the Au 25 (SR) 18 cluster, including a chiral isomer. Additionally, we simulate coalescence of two Au 25 (SR) 18 clusters and observe series of clusters where the formation mechanisms are critically mediated by ligand exchange in the form of [Au-S] n rings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Realizing mechanical frustration at the nanoscale using DNA origami

Structural designs inspired by physical and biological systems have been previously utilized to develop mechanical metamaterials with enhanced properties based on clever geometric arrangement of constituent building blocks. Here, we use the DNA origami method to realize a nanoscale metastructure exhibiting mechanical frustration, a counterpart of the well-known phenomenon of magnetic frustration. By selectively actuating reconfigurable struts, it adopts either frustrated or non-frustrated states, each characterized by distinct free energy profiles. While the non-frustrated state distributes the strain homogeneously, the frustrated mode concentrates it at a specific location. Molecular dynamics simulations reconcile the contrasting behaviors and provide insights into underlying mechanics. We explore the design space further by tailoring responses through structural modifications. Our work combines programmable DNA self-assembly with mechanical design principles to overcome engineering limitations encountered at the macroscale to design dynamic, deformable nanostructures with potential applications in elastic energy storage, nanomechanical computation, and allosteric mechanisms in DNA-based nanomachinery.

DNA nanostructures↗

DOE OSTI2025

Diffuse scattering from correlated electron systems

The role of inhomegeneity in determining the properties of correlated electron systems is poorly understood because of the dearth of structural probes of disorder at the nanoscale. Advances in both neutron and x-ray scattering instrumentation now allow comprehensive measurements of diffuse scattering in single crystals over large volumes of reciprocal space, enabling structural correlations to be characterized over a range of length scales from 5 to 200 angstroms or more. When combined with new analysis tools, such as three-dimensional difference pair-distribution functions, these advanced capabilities have produced fresh insights into the interplay of structural fluctuations and electronic properties in a broad range of correlated electron materials. This review describes recent investigations that have demonstrated the importance of understanding structural inhomogeneity pertaining to phenomena as diverse as superconductivity, charge density wave modulations, metal-insulator transitions, and multipolar interactions.

36 MATERIALS SCIENCE↗

NASA NTRS2004

Circular Permutation of a Chaperonin Protein: Biophysics and Application to Nanotechnology

We have designed five circular permutants of a chaperonin protein derived from the hyperthermophilic organism Sulfolobus shibatae. These permuted proteins were expressed in E. coli and are well-folded. Furthermore, all the permutants assemble into 18-mer double rings of the same form as the wild-type protein. We characterized the thermodynamics of folding for each permutant by both guanidine denaturation and differential scanning calorimetry. We also examined the assembly of chaperonin rings into higher order structures that may be used as nanoscale templates. The results show that circular permutation can be used to tune the thermodynamic properties of a protein template as well as facilitating the fusion of peptides, binding proteins or enzymes onto nanostructured templates.

Paavola, Chad↗

NASA NTRSDate not supplied

Surface-Enhanced Raman Spectroscopy (SERS) for Venus Atmospheric Characterization and Trace Organics Identification

The chemical composition of Venus’ clouds has attracted considerable attention since the first atmospheric probes entered the planet in the early 1980s. We know from these early studies that cloud aerosols consist of micron and submicron droplets of sulfuric acid (~85%) and water (~15%), but outstanding questions still exist regarding their trace chemical composition, especially the identity of the unknown UV absorber(s) and the possible presence of organic material (Spacek & Benner, 2021). Veritas and DaVinci will launch at the end of the decade to advance our understanding of Venus’ surface and atmosphere, however these missions are not designed to sample and analyze cloud aerosols at trace levels. Raman spectroscopy is an ideal candidate for characterizing aerosols and has a track record in studies of Earth’s atmosphere. Raman provides broad chemical screening of organic and inorganic molecules within seconds, and Raman instrumentation can be miniaturized to meet the stringent size, weight, and power (SWaP) constraints of an atmospheric probe while retaining sensitivity and specificity that allow spectral fingerprinting of compounds and functional groups. Raman alone is insufficient to characterize trace constituents however, as limits of detection are typically in the 10s to 100s of ppm at best for planetary Raman spectrometers. Surface-Enhanced Raman Spectroscopy (SERS), a method that utilizes nanoscale materials interacting with a sample to enhance weak Raman signals by orders of magnitude when probed by a laser, has the potential to drastically improve the sensitivity of a Raman instrument while adding little-to-no SWaP nor complexity to a scientific payload. We aim to de-risk SERS technology for rapid infusion in future planetary science missions by developing custom SERS substrates tailored towards Venus atmospheric exploration. We have developed SERS substrates consisting of nanotextured silver films and tested them on potential Venus-relevant organic compounds, with preliminary results indicating sub-ppm sensitivity. Additionally, we have planned tests to investigate durability, longevity, and other key characteristics that impact SERS substrate performance to prepare SERS technology for flight.

Venus↗

DOE OSTI2024

Driving macro-scale transformations in three-dimensional-printed biopolymers through controlled induction of molecular anisotropy at the nanoscale

Motivated by the need to harness the properties of renewable and biodegradable polymers for the design and manufacturing of multi-scale structures with complex geometries, we have employed our additive manufacturing platform that leverages molecular self-assembly for the production of metre-scale structures characterized by complex geometries and heterogeneous material composition. As a precursor material, we used chitosan, a chemically modified form of chitin, an abundant and sustainable structural polysaccharide. We demonstrate the ability to control concentration-dependent crystallization as well as the induction of the preferred orientation of the polymer chains through the combination of extrusion-based robotic fabrication and directional toolpathing. Anisotropy is demonstrated and assessed through high-resolution micro-X-ray diffraction in conjunction with finite element simulations. Using this approach, we can leverage controlled and user-defined small-scale propagation of residual stresses to induce large-scale folding of the resulting structures.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Tunable Nanoscale Structure via Divalent Ion Identity in Charged-Neutral Polymer Blends

Charged-neutral polymer blends, wherein an ioncontaining polymer is blended with a neutral polymer, are potential candidates for battery electrolytes due to their improved ion transport properties and electrochemical stability. Though electrostatic interactions in charged polymer blends can theoretically stabilize ordered nanostructures analogous to those observed in neutral block copolymers, direct experimental evidence remains limited. Here, we investigate the effects of divalent cation identity on the nanoscale morphology of charged-neutral polymer blends composed of poly(ethylene oxide) (PEO) and Mg 2+ or Ca 2+ ioncontaining polymers, poly[3-(methylacryloxy)propylsulfonyl-1-(trifluoromethanesulfonylimide)] (P(Mg(MTFSI) 2 ) or P(Ca- (MTFSI) 2 ). By tuning the size of the divalent counterion, we are able to precisely tune the ion solvation between the free cation and PEO, which acts as a solvent in this system. Differential scanning calorimetry (DSC) and small-angle X-ray scattering (SAXS) measurements reveal that Mg 2+ and Ca 2+ ions induce distinct structural behavior. In both systems, the blends become more miscible as the concentration of ion-containing polymer is increased indicated by increased suppression of PEO crystallinity. At the highest concentrations of P(Mg(MTFSI) 2 ), the blends undergo microphase separation and generate nanostructures with shortranged ordering. In contrast, calcium ions, which are more readily solvated by PEO, produce more homogeneous blends characterized by a single glass-transition temperature and featureless SAXS data. The results demonstrate the novel experimental confirmation that charged-neutral polymer blends can undergo microphase separation and show that counterion identity can be exploited as a design parameter to control nanoscale morphology.

Ions↗

DOE OSTI2025

Probing Plasmonic Near-Fields in Oxide-Modified Aluminum Nanocubes Using Photon-Induced Near-Field Electron Microscopy

Plasmonic nanoparticles generate strong electric fields near their surface upon photoexcitation, enabling applications in sensing, spectroscopy, and photocatalysis. Electron microscopy techniques – such as cathodoluminescence and electron energy loss spectroscopy – have been leveraged to produce nanoscale maps of localized surface plasmon (LSP) modes. More recently, photon-induced near-field electron microscopy (PINEM) has emerged as a powerful technique for imaging evanescent near-fields generated by ultrafast laser excitation. In this work, we employ PINEM within an ultrafast electron microscope, complemented by numerical calculations to investigate how optical polarization, surface modification, and light intensity affect the evanescent fields associated with LSPs on oxide-modified aluminum nanocubes. Polarization control of the incident light field enables spatial mapping of the nanocube’s LSPs at the single particle level. Systematic variation of the oxide layer thickness reveals that increased coating thickness correlates with a stronger PINEM signal and a greater energy gain of probing electrons. Additionally, higher light intensities at fixed polarization and oxide coating further amplify the PINEM signal. These findings demonstrate the utility of PINEM as a high-resolution technique for optical near-field imaging and spectroscopy of single plasmonic nanoparticles. The ability to probe single particle behavior offers new opportunities for advancing the design and characterization of nanophotonic and plasmonic materials.

PINEM↗

DOE OSTI2026

Biopolymer-Templated Titania Film Formation for Nanostructured Coatings Revealed by Machine Learning-Supported Time-Resolved Analysis

This study presents a machine learning approach to derive the film formation of biopolymer-templated titania nanostructures during spray deposition, in combination with in situ grazing-incidence small-angle X-ray scattering (GISAXS). A neural network trained on synthetic GISAXS data directly predicts domain-size distributions from experimental two-dimensional scattering patterns, capturing the full kinetics of nanostructure evolution with high temporal resolution. The predictions reveal hierarchical size distributions and periodic growth features, consistent with layer-by-layer spray deposition and validated by complementary scanning electron microscopy (SEM) imaging. Quantitative comparison with conventional parametric GISAXS fits shows good qualitative agreement, with systematic differences explained by domain-shape assumptions and resolved by applying a geometric scaling factor. Simulated SEM-like surfaces derived from neural network outputs reproduce the porous, foam-like nanoscale morphology observed experimentally, reinforcing the method’s credibility. This integrated approach enables real-time, nondestructive, statistically averaged monitoring of bulk nanostructure development in functional coatings, offering a scalable methodology to accelerate the characterization and process control of sustainably manufactured nanostructured titania films for energy-related applications such as photocatalysis and photovoltaics.

Heger, JulianEliah↗

DOE OSTI2026

Heterogeneous doping via nanoscale coating impacts the mechanics of Li intrusion in brittle solid electrolytes

Lithium dendrite intrusion in solid-state batteries limits fast charging and causes short-circuiting, yet the underlying regulating mechanisms are not well-understood. Here, in this work, we discover that heterogeneous Ag + doping dramatically affects lithium intrusion into Li 6.6 La 3 Zr 1.6 Ta 0.4 O 12 (LLZO), a brittle solid electrolyte. Nanoscale Ag + doping is achieved by thermally annealing a 3-nm-thick metallic coating on LLZO, inducing Ag–Li ion exchange and Ag diffusion into grains and grain boundaries. Density functional theory calculations and experimental characterization show negligible impact on the electronic properties and surface wettability from Ag + incorporation. Mechanically, nanoindentation experiments show a fivefold increase in the mechanical force required to fracture the surface Ag + -doped LLZO, indicating substantial doping-induced surface toughening. Operando microprobe scanning electron microscopy experiments show that the Ag + -doped LLZO surface exhibits improved lithium plating at >250 mA cm −2 and an electroplating diameter that is expanded by over fourfold, even under an extreme indentation stress of 3 GPa. This demonstrates enhanced defect tolerance in LLZO, rather than electronic or adhesion effects. Our study reveals a chemo-mechanical mechanism via surface heterogeneous doping, complementing present bulk design rules to minimize mechanical failures in solid-state batteries.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Advancing Sodium-Ion Battery Cathodes: A Low-Cost, Eco-Friendly Mechanofusion Route from TiO 2 Coating to Ti 4+ Doping

Layered oxide battery cathodes often require extra stabilization strategies, such as surface coating or doping, to mitigate side reactions and enhance longevity. Conventional methods such as aqueous deposition and atomic layer deposition are costly and environmentally unfriendly and even damage the original structure, especially for air-sensitive sodium-ion battery (SIB) cathodes. Herein, we introduce an all-dry mechanofusion technique that modifies hydroxide precursors with TiO 2 coating before sintering with a sodium source. Using advanced characterizations including X-ray diffraction, neutron diffraction, and solid-state nuclear magnetic resonance for structural insights, X-ray absorption spectroscopy to study metal valence states, and transmission X-ray microscopy for nanoscale visualization of nickel oxidation states, we verified that postsintering transforms TiO 2 surface coating into Ti doping, leading to improved Ni-oxidation homogeneity, modified charge compensation, and enhanced thermal stability. Electrochemical tests reveal superior performance in capacity retention, rate capability, and air stability for these modified cathodes, with pouch cells maintaining over 85% capacity after 650 cycles. This method presents a sustainable, cost-effective route for advanced SIB cathode development.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Structure evolution and tin redistribution during oxidation of Zircaloy-4 at 500°C

Zirconium (Zr) alloys are widely used as fuel cladding in nuclear power reactors due to their thermal stability, mechanical durability, corrosion resistance, and low neutron absorption cross-section. However, their performance is challenged by oxidation in reactor environments, making the study of Zr alloy corrosion behavior crucial for ensuring the safety, longevity, and economic viability of nuclear power systems. While the oxidation behavior of Zr-based cladding materials has been extensively studied since the 1950s, a mechanistic understanding into the relationship between structure evolution, solute element redistribution, and properties remains elusive. Valuable insights may be obtained through advanced experimental methods, such as in-situ and high resolution microscopy techniques. Here, in this study, the oxidation behavior of Zircaloy-4 at 500 °C in O 2 is characterized using a multimodal advanced characterization approach. Using in-situ X-ray diffraction, the phase evolution from metastable to stable oxides is tracked in real time. Complementary high-resolution techniques, including electron microscopy and atom probe tomography, reveal nanoscale insights into the microstructural changes and solute redistribution across the oxide/metal interface. Nanohardness mapping across the oxide/metal interface highlights localized mechanical property variations that may be linked to changes in microstructure and crystal structure within the oxide layer. These findings offer valuable insights into the microstructure and property evolution of Zircaloy-4 during oxidation, contributing to a better understanding of microstructural changes in Zr-based alloys under oxidative environments.

APT↗

DOE OSTI2025

Unveiling the Hidden Evolution of Crystal Defects and Disorder in Energy Materials

Control of point defects and disorder in functional thin films and 2D materials is critical to realizing their full potential in applications ranging from energy storage to advanced electronics. However, these phenomena are often poorly understood, difficult to characterize, and challenging to direct with precision. This presentation explores emerging multi-modal computer vision to decipher and predict order in materials across multiple length scales in the electron microscope, from the atomic to the nanoscale. By fusing data from diverse sources, these powerful models provide unprecedented insights into materials' lifecycles, enabling the control of defects and their associated properties at a fundamental level. This capability promises to transform materials design and accelerate the development of next-generation technologies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Resonant metasurface‐enabled quantum light sources for single‐photon emission and entangled photon‐pair generation

Light encodes information in multiple degrees of freedom (e.g., frequency, amplitude, and phase), enabling high‐speed, high‐bandwidth communication through fiber optics. Unlike classical light, quantum light (single or entangled photons) can transmit quantum states over long distances without loss of coherence, thereby coherently interconnecting quantum nodes for distributed quantum entanglement. Quantum light sources are critical for developing scalable quantum networks aimed at distributed quantum computing, quantum teleportation, and secure quantum communications. However, existing quantum light sources suffer from limited integrability, insufficient spectral and spatial tunability, and inefficiencies in achieving mass‐produced, deterministic, on‐demand quantum light generation. These limitations significantly hinder progress toward direct, on‐chip integration with quantum processing units and detectors – an essential step toward scalable quantum networks. Resonant metasurfaces that leverage photonic modes – such as Mie resonances, guided‐mode resonances, or symmetry‐protected bound states in the continuum – offer strong spatial and temporal confinement of electromagnetic fields, characterized by high quality factors and small mode volumes. These metasurfaces greatly enhance linear and nonlinear light‐matter interactions, making them ideal for efficient on‐chip quantum light generation and manipulation. Here, we describe recent advances in nanoscale quantum light sources and quantum photonic state manipulation enabled by resonant metasurfaces. We also provide an outlook on next‐generation miniaturized quantum light sources achievable through materials innovations in quantum emitters, the co‐design of resonant metasurfaces, and ultimately, the heterogeneous integration of emerging layered van der Waals materials with resonant metasurfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Uncovering the Size-dependent Thermal Solid Transformation of Akaganéite

Investigating the structural evolution and phase transformation of iron oxides is crucial for gaining a deeper understanding of geological changes on diverse planets and preparing oxide materials suitable for industrial applications. In this study, we employed in-situ heating techniques in conjunction with transmission electron microscopy (TEM) observations and ex-situ characterization to thoroughly analyze the thermal solid-phase transformation of akaganéite one-dimensional (1D) nanostructures with varying diameters. Our findings offer compelling evidence for a size-dependent morphology evolution in akaganéite 1D nanostructures, which can be attributed to the transformation from akaganéite to maghemite (?-Fe2O3) and subsequent crystal growth. Specifically, we observed that akaganéite nanorods with a diameter of around 50 nm transformed into hollow polycrystalline maghemite nanorods, which demonstrated remarkable stability without arresting crystal growth under continuous heating. In contrast, smaller akaganéite nanoneedles or nanowires with a diameter ranging from 20 to 8 nm displayed a propensity for forming single-crystal nanoneedles or nanowires through phase transformation and densification. By manipulating the size of the precursors, we have developed a straightforward method for the synthesis of single-crystal and polycrystalline maghemite nanowires through solid-phase transformation. These significant findings provide new insights into the size-dependent structural evolution and phase transformation of iron oxides at the nanoscale.

Wang, Xiang↗