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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Understanding In-Situ Structure and Chemistry at Battery Interfaces Through Time-Resolved Cryo-EM

Transmission and scanning transmission electron microscopy are vital tools for characterizing interfacial structure and chemistry at high spatial resolutions but are limited by the fact that many materials are quickly damaged by electron beam irradiation. This is a challenge particularly for materials relevant to energy applications, such as lithium-containing battery materials, organic-inorganic hybrids, and liquid electrolytes. Cryogenic electron microscopy (cryo-EM) offers a partial solution to this issue by stabilizing beam-sensitive solid-solid or solid-liquid interfaces for characterization, but typical cryo-EM sample preparations are ex situ and thus cannot capture interfaces in their electrified state of interest to applications. Here, we present a method to prepare cryo-EM samples of electrified battery interfaces in situ to preserve the time-resolved structures and chemistry that arise under applied current or bias.

batteries↗
DOE OSTI2025

Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites

Colloidal epitaxial heterostructures are nanoparticles composed of two different materials connected at an interface, which can exhibit properties different from those of their individual components. Combining dissimilar materials offers exciting opportunities to create a wide variety of functional heterostructures. However, assessing structural compatibility–the main prerequisite for epitaxial growth–is challenging when pairing complex materials with different lattice parameters and crystal structures. This complicates both the selection of target heterostructures for synthesis and the assignment of interface models when new heterostructures are obtained. Here, we demonstrate Ogre as a powerful tool to accelerate the design and characterization of colloidal heterostructures. To this end, we implemented developments tailored for the high-efficiency prediction of epitaxial interfaces between ionic/polar materials, which encompass most colloidal semiconductors. These include the use of pre-screening candidate models based on charge balance at the interface and the use of a classical potential for fast energy evaluations, with parameters automatically calculated based on the input bulk structures. These developments are validated for perovskite-based CsPbBr 3 /Pb 4 S 3 Br 2 heterostructures, where Ogre produces interface models in excellent agreement with density functional theory and experiments. Furthermore, we use Ogre to rationalize the templating effect of CsPbCl 3 on the growth of lead sulfochlorides, where perovskite seeds induce the formation of Pb 4 S 3 Cl 2 rather than Pb 3 S 2 Cl 2 due to better epitaxial compatibility. Finally, combining Ogre simulations with experimental data enables us to unravel the structure and composition of the hitherto unsolved CsPbBr 3 /Bi x Pb y S z interface, and to assign a structure to several other reported metal halide- and oxide-based interfaces. The Ogre package is available on GitHub or via the OgreInterface desktop application, available for Windows, Linux, and Mac.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Sub-molecular structural relaxation at a physisorbed interface with monolayer organic single-crystal semiconductors

Arranging molecules into highly symmetric, topological crystal structures has been recognized as the best approach to functionalize electronic properties in molecular crystals, where the constituent molecules have been assumed to be rigid in shape. Here, in striking contrast, we demonstrate that the molecules in a monolayer organic crystal can undergo a significant deformation in proximity to the substrate, which is reflected by an asymmetry in the electron density profile. X-ray reflectivity and X-ray absorption spectroscopies in conjunction with density-functional theory calculations reveal that the highly planarized π-core are deformed into a bent shape, while the bulk lattice parameters are maintained. The molecular shape change is found to be perfectly suppressed in a bilayer single crystal, which leads to a 40% increase in mobility in the bilayer crystal. Our finding of a unique, sub-molecular scale shape change in monolayer single crystals can offer possibilities for functionalizing electrical properties via nano-scale physisorption.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Critical length scales for chemical heterogeneity at Cu/Nb 3D interfaces by atom probe tomography

Cu/Nb nanocomposites containing sharp, two-dimensional (2D) interfaces have outstanding strength but limited deformability. In contrast, Cu/Nb with three dimensional (3D) biphase interfaces exhibiting crystallographic, topological, and chemical variations in all spatial dimensions overcomes this limitation by simultaneously enhancing material strength and deformability. Here, while structural characterization of 3D interfaces has been performed to understand their mechanical behavior, three dimensional chemical characterization of such interfaces is lacking. In this work we quantify the local chemistry of 3D interfaces in Cu/Nb nanocomposites using atom probe tomography (APT). Our analysis demonstrates chemical heterogeneities along all spatial dimensions in 3D interfaces, establishes the length scale of such features, and quantifies the morphology of 3D interfaces. 3D interface heterogeneities form by surface diffusion during physical vapor deposition (PVD), suggesting that deposition parameters can be used to control interface structure and provide unique ways to explore processing-structure-property relationships in interface-dominated nanocomposites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Insights into the structure and dynamics of K + ions at the muscovite–water interface from machine learning potential simulations

The surfaces of many minerals are covered by naturally occurring cations that become partially hydrated and can be replaced by hydronium or other cations when the surface is exposed to water or an aqueous solution. These ion exchange processes are relevant to various chemical and transport phenomena, yet elucidating their microscopic details is challenging for both experiments and simulations. Here, in this work, we make a first step in this direction by investigating the behavior of the native K + ions at the interface between neat water and the muscovite mica (001) surface with ab-initio -based machine learning molecular dynamics and enhanced sampling simulations. Our results show that the desorption of the surface K + ions in pure ion-free water has a significant free energy barrier irrespective of their local surface arrangement. In contrast, facile K + diffusion between mica’s ditrigonal cavities characterized by different Al/Si orderings is observed. This behavior suggests that the K + ions may favor a dynamic disordered surface arrangement rather than complete desorption when exposed to deionized water.

Ab-initio molecular dynamics↗
DOE OSTI2024

A Thermo‐Flow‐Mechanics‐Fracture Model Coupling a Phase‐Field Interface Approach and Thermo‐Fluid‐Structure Interaction

This work proposes a novel approach for coupling non-isothermal fluid dynamics with fracture mechanics to capture thermal effects within fluid-filled fractures accurately. This method addresses critical aspects of calculating fracture width in enhanced geothermal systems, where the temperature effects of fractures are crucial. The proposed algorithm features an iterative coupling between an interface-capturing phase-field fracture method and interface-tracking thermo-fluid-structure interaction using arbitrary Lagrangian–Eulerian coordinates. We use a phase-field approach to represent fractures and reconstruct the geometry to frame a thermo-fluid-structure interaction problem, resulting in pressure and temperature fields that drive fracture propagation. We developed a novel phase-field interface model accounting for thermal effects, enabling the coupling of quantities specific to the fluid-filled fracture with the phase-field model through the interface between the fracture and the intact solid domain. We provide several numerical examples to demonstrate the capabilities of the proposed algorithm. In particular, we analyze mesh convergence of our phase-field interface model, investigate the effects of temperature on crack width and volume in a static regime, and highlight the method's potential for modeling slowly propagating fractures.

fracture↗
DOE OSTI2024

Asymmetric fluctuations and self-folding of active interfaces

We study the structure and dynamics of the interface separating a passive fluid from a microtubule-based active fluid. Turbulent-like active flows power giant interfacial fluctuations, which exhibit pronounced asymmetry between regions of positive and negative curvature. Experiments, numerical simulations, and theoretical arguments reveal how the interface breaks up the spatial symmetry of the fundamental bend instability to generate local vortical flows that lead to asymmetric interface fluctuations. The magnitude of interface deformations increases with activity: In the high activity limit, the interface self-folds invaginating passive droplets and generating a foam-like phase, where active fluid is perforated with passive droplets. These results demonstrate how active stresses control the structure, dynamics, and break-up of soft, deformable, and reconfigurable liquid–liquid interfaces.

active fluid↗
DOE OSTI2021

Atomic Gradient Structure Alters Electronic Structure in 3D across the Bulk and Enhances Photoactivity

Abstract Understanding structure–function relationships enables the design of materials with tailored functionalities. The long‐standing challenge is to design materials with high active volume to improve efficiency. Tailored grain boundaries and lattice defects are traditionally used to tune the electronic structure near interfaces or defects to promote electron and hole separation. However, the active volume of point defect sites or interfaces in these traditional photocatalysts is extremely low. This study reports a structure with continuous atomic positional deformation across the bulk, altering the electronic structure in 3D and creating a significantly higher active volume. Such a structure in anatase is obtained and tuned by phase transformation during the heating process. Transmission electron microscopy and density functional theory results reveal that atomic deformations result in continuous band bending across the particles, facilitating electron–hole separation, inhibiting their recombination, and inducing dramatically enhanced photoactivity. These findings enable a different materials design paradigm that can potentially be harnessed for a broad range of applications.

Ren, Peng↗
DOE OSTI2023

Controlling quantum phases of electrons and excitons in moiré superlattices

Moiré lattices formed in twisted and lattice-mismatched van der Waals heterostructures have emerged as a platform to engineer the novel electronic and excitonic states at the nanoscale. This Perspective reviews the materials science of moiré heterostructures with a focus on the structural properties of the interface and its structural–property relationships. We first review the studies of the atomic relaxation and domain structures in moiré superlattices and how these structural studies provide critical insights into understanding the behaviors of quantum-confined electrons and excitons. We discuss the general frameworks to manipulate moiré structures and how such control can be harnessed for engineering new phases of matter and simulating various quantum phenomena. Lastly, we discuss routes toward large-scale moiré heterostructures and give an outlook on their applications in quantum electronics and optoelectronics. Special emphasis will be placed on the challenges and opportunities of the reliable fabrication and dynamical manipulation of moiré heterostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

TMAP7

TMAP7 was developed by the Fusion Safety Program at INL primarily as a safety analysis code, to analyze tritium retention and loss in fusion reactor structures and systems during normal operation and accident conditions. TMAP7 solves one-dimensional thermal- and mass-diffusive transport and trapping equations for transport through structures, across the interface between enclosures and structures, and zero dimensional fluid transport between enclosures.

Humrickhouse, PaulW.↗
DOE OSTI2021

TMAP4

TMAP4 was developed by the Fusion Safety Program at INL primarily as a safety analysis code, to analyze tritium retention and loss in fusion reactor structures and systems during normal operation and accident conditions. TMAP4 solves one-dimensional thermal- and mass-diffusive transport and trapping equations for transport through structures, across the interface between enclosures and structures, and zero dimensional fluid transport between enclosures.

Humrickhouse, PaulW.↗
DOE OSTI2021

Heterostructured Au–Ir Catalysts for Enhanced Oxygen Evolution Reaction

Electrochemical water splitting operated under acidic conditions provides a clean approach to generate hydrogen fuels. Currently, the sluggish kinetics of oxygen evolution reaction (OER) at the anode is a bottleneck limiting the acidic water splitting. Here, we report that the OER activity of Ir, one of the most commonly used OER catalysts, can be boosted by forming phase boundaries with Au. Mixed Au and Ir catalysts were synthesized on carbon paper electrodes, which underwent structural evolution under the OER environment to form an Au-Ir interface-rich structure. Compared with Ir catalyst, which requires an overpotential of ~393 mV to achieve a current density of 10 mA/cm 2 in 0.1 M HClO 4 electrolyte, the evolved Au-Ir catalyst shows a lower overpotential at ~351 mV. X-ray photoelectronic spectrum (XPS) study, in conjunction with electrochemical analysis on the surface-site-normalized activity, reveals that the improved OER performance is due to the presence of Au/Ir interfaces in the catalysts. In addition to Ir, the strategy of accelerating OER via Au/Ir interfaces has been further applied to IrCo, IrNi, and IrCu alloy catalysts. Here, with the broad applicability of the strategy demonstrated, this study opens a new route to design OER catalysts for efficient acidic water splitting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Infusible thermoplastic resin based sandwich structures for wind blade applications and the influence of scrim on facesheet to core interface debonding

Infusible thermoplastic Elium® family of resins from Arkema have garnered much attention in recent years as a possible replacement for thermoset resins in laminate and sandwich composite manufacturing for wind blade applications due to its ease of recyclability and the ability to utilize existing manufacturing processes without imposing complicated variations. However, physical and mechanical properties of the proposed Elium® based thermoplastic composites must be comparable to existing epoxy (thermoset) based composites using manufacturing processes relevant for large wind turbine blades. A 13-meter-long demonstration blade was manufactured for that purpose and sandwich samples were obtained from that project for a detailed study. This paper details three-point flexural properties of unidirectional E-glass fiber reinforced acrylic and epoxy based sandwich panels with identical balsa wood core materials. In addition, to evaluate the relative merit considering debond failure mode, the interfacial critical strain energy release rate, predominantly in mode-1, was compared via single cantilever beam testing. In sandwich composites constructed with balsa wood core material, resin uptake by the balsa core is traditionally impeded via the insertion of a scrim material at the facesheet to core interface. Results revealed that inclusion of scrim mesh layer at the facesheet to core interface reduced flexural properties and strain energy release rates in panels infused with acrylic resin but did not significantly reduce these properties in epoxy infused facesheets.

Engineering↗
DOE OSTI2021

Atomic Gradient Structures: Atomic Gradient Structure Alters Electronic Structure in 3D across the Bulk and Enhances Photoactivity

Understanding structure–function relationships enables the design of materials with tailored functionalities. The long-standing challenge is to design materials with high active volume to improve the efficiency. Tailored grain boundaries and lattice defects are traditionally used to tune the electronic structure near interfaces or defects to promote electron and hole separation. However, the active volume of point defect sites or interfaces in these traditional photocatalysts is extremely low. In this work, we report a structure with continuous atomic positional deformation across the bulk, altering the electronic structure in three-dimension and creating a significantly high active volume. Such a structure in anatase is obtained and tuned by phase transformation during heating process. Transmission electron microscopy and density functional theory results reveal that atomic deformations result in continuous band bending across the particles, facilitating electron–hole separation, inhibiting their recombination, and inducing dramatically enhanced photoactivity. These findings enable a different materials design paradigm that can potentially be harnessed for a broad range of applications.

TiO2↗
DOE OSTI2025

Quantitative characterization of ZrO2 gate dielectric interface with tellurium

Tellurium (Te) has recently emerged as a promising p-type semiconductor that can be processed at low temperatures, compatible with back end of line CMOS integration. Characterization of tellurium–dielectric interfaces is essential for further device advancements. Here, the interface quality of Te with ZrO2 gate dielectric is studied in a metal-oxide semiconductor capacitor structure. The interface trap density (Dit) is measured as a function of atomic layer deposition (ALD) temperature, without the use of a seed layer. Given the low thermal budget of Te, the ALD temperature is shown to be particularly important. The lowest Dit of 5 × 1012 states/cm2 eV is obtained at a low ALD process temperature of 120 °C. To further assess the impact of Dit on device performance, field-effect transistors (FETs) were fabricated. The subthreshold swing and effective hole mobility of the FETs were analyzed in relation to Dit, emphasizing the importance of a defect-minimized interface for enhancing Te transistor performance.

Byeon, Kyeong-Jae↗
DOE OSTI2021

Formation of pyrophosphates across grain boundaries induces the formation of mismatched but oriented interfaces in silver phosphate polypods

The interfaces and their misfit defects determine the materials properties for a wide range of applications, such as electronic devices, photocatalysis, and mechanical engineering, etc. However, current understanding of atomic interfacial structures is limited. Here we discover a special interfacial structure, mismatched but oriented interface via two distinct facets. Transmission and scanning electron microscopy results suggest that, in Ag 3 PO 4 polypods structures, interfaces of {1 0 0} and {1 1 0}, ({1 0 0}/(1 1 0}), {1 0 0}/{1 1 1}, {1 1 0}/{1 1 1}, and {1 0 0}/{1 0 0}, etc., have a certain orientation relationship, corresponding to the energy minima and coincident site lattice of interfacial atoms as demonstrated by molecular dynamics simulations. Density functional theory demonstrates that the formation of pyrophosphate and/or phosphates rotation to bond across the interface compensate the lattice mismatch at the interfaces, as well as deformations of Ag-O bonds. Furthermore, our work opens up a new avenue for a much wider range of interfacial structures, allow for a higher diversity of structures, and shine light on tailoring crystal structures, morphologies, and the resulting properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Discovery of two-dimensional binary nanoparticle superlattices using global Monte Carlo optimization

Binary nanoparticle (NP) superlattices exhibit distinct collective plasmonic, magnetic, optical, and electronic properties. Here, we computationally demonstrate how fluid-fluid interfaces could be used to self-assemble binary systems of NPs into 2D superlattices when the NP species exhibit different miscibility with the fluids forming the interface. We develop a basin-hopping Monte Carlo (BHMC) algorithm tailored for interface-trapped structures to rapidly determine the ground-state configuration of NPs, allowing us to explore the repertoire of binary NP architectures formed at the interface. By varying the NP size ratio, interparticle interaction strength, and difference in NP miscibility with the two fluids, we demonstrate the assembly of an array of exquisite 2D periodic architectures, including AB-, AB 2 -, and AB 3 -type monolayer superlattices as well as AB-, AB 2 -, A 3 B 5 -, and A 4 B 6 -type bilayer superlattices. Our results suggest that the interfacial assembly approach could be a versatile platform for fabricating 2D colloidal superlattices with tunable structure and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structural dynamics at cytosolic interprotomer interfaces control gating of a mammalian TRPM5 channel

The transient receptor potential melastatin (TRPM) tetrameric cation channels are involved in a wide range of biological functions, from temperature sensing and taste transduction to regulation of cardiac function, inflammatory pain, and insulin secretion. The structurally conserved TRPM cytoplasmic domains make up >70 % of the total protein. To investigate the mechanism by which the TRPM cytoplasmic domains contribute to gating, we employed electrophysiology and cryo-EM to study TRPM5—a channel that primarily relies on activation via intracellular Ca 2+ . Here, we show that activation of mammalian TRPM5 channels is strongly altered by Ca 2+ -dependent desensitization. Structures of rat TRPM5 identify a series of conformational transitions triggered by Ca 2+ binding, whereby formation and dissolution of cytoplasmic interprotomer interfaces appear to control activation and desensitization of the channel. This study shows the importance of the cytoplasmic assembly in TRPM5 channel function and sets the stage for future investigations of other members of the TRPM family.

Science & Technology - Other Topics↗