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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Impact of gate geometry on ionic liquid gated ionotronic systems

Ionic liquid electrolytes are gaining widespread application as a gate dielectric used to control ion transport in functional materials. This letter systematically examines the important influence that device geometry in standard “side gate” 3-terminal geometries plays in device performance of a well-known oxygen ion conductor. We show that the most influential component of device design is the ratio between the area of the gate electrode and the active channel, while the spacing between these components and their individual shapes has a negligible contribution. Finally, these findings provide much needed guidance in device design intended for ionotronic gating with ionic liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Investigation of periodically driven systems by x-ray absorption spectroscopy using asynchronous data collection mode

Here, we report the development, testing, and demonstration of a setup for modulation excitation spectroscopy experiments at the Inner Shell Spectroscopy beamline of National Synchrotron Light Source - II. A computer algorithm and dedicated software were developed for asynchronous data processing and analysis. We demonstrate the reconstruction of X-ray absorption spectra for different time points within the modulation pulse using a model system. This setup and the software are intended for a broad range of functional materials which exhibit structural and/or electronic responses to the external stimulation, such as catalysts, energy and battery materials, and electromechanical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Diffusion-controlled alloying of single-phase multi-principal transition metal carbides with high toughness and low thermal diffusivity

Multicomponent alloying has displayed extraordinary potential for producing exceptional structural and functional materials. Consequently, the synthesis of single-phase, multi-principal covalent compounds remains a challenge. Here, we present a diffusion-controlled alloying strategy for the realization of covalent multi-principal transition metal carbides (MPTMCs) with a single face-centered cubic phase. The increased interfacial diffusion promoted by the addition of a nonstoichiometric compound leads to rapid formation of the single phase at much lower sintering temperature. Direct atomic-level observations via scanning transmission electron microscopy demonstrate that MPTMCs are composed of a single phase with a random distribution of all cations, which holds the key to the unique combinations of improved fracture toughness, superior Vickers hardness, and extremely lower thermal diffusivity achieved in MPTMCs. Conclusively, the present discovery provides a promising approach toward the design and synthesis of next-generation high-performance materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Brownmillerite Phase Formation and Evolution in Epitaxial Strontium Ferrite Heterostructures

By controlling the synthesis and process conditions, we show that the oxygen vacancy channels (OVCs) of Brownmillerite-structured SrFeO2.5+? (0=??0.5) thin films can be oriented differently on the same LaAlO3(001) substrate due to either a bottom up or top down synthesis route. The brownmillerite structure formation and evolution processes yield distinctively different optical and electronic properties, owing to the difference in the oxygen content and OVC configuration in the resultant films. Moreover, we also show that in situ transmission electron microscopy (TEM) can induce oxygen loss and drive a phase transition from perovskite SrFeO3 to brownmillerite SrFeO2.5+? with mixed horizontally and vertically aligned OVCs. The dimensionality change during the TEM sample preparation makes the bottom up and top down model not applicable. Our results offer further insight into the phase stability and oxygen-diffusion mechanisms, which is important for the predictive synthesis of novel functional materials.

SrFeO3-d, compressive strain, oxygen vacancy chann↗
DOE OSTI2023

Detecting driving potentials at the buried SiO 2 nanolayers in solar cells by chemical-selective nonlinear x-ray spectroscopy

We present an approach to selectively examine an asymmetric potential in the buried layer of solar cell devices by means of nonlinear x-ray spectroscopy. Detecting second harmonic generation signals while resonant to the SiO 2 core level, we directly observe existence of the band bending effect in the SiO 2 nanolayer, buried in the heterostructures of Al/LiF/SiO 2 /Si, TiO 2 /SiO 2 /Si, and Al 2 O 3 /SiO 2 /Si. Furthermore, the results demonstrate high sensitivity of the method to the asymmetric potential that determines performance of functional materials for photovoltaics or other optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2018

Thin-film X-ray filters on microstructured substrates and their thermophysical properties

It is shown that structured substrates having micron- or submicron-sized through holes and coated with an ultrathin organic film can be used for the fabrication of thin-film X-ray filters via direct growth of functional layers on a substrate by sputter deposition, without additional complex processing steps. An optimised process is considered for the fabrication of X-ray filters on support structures in the form of electroplated fine nickel grids and on track-etched polymer membranes with micron- and submicron-diameter through pores. ‘Optimisation’ is here taken to mean matching the sputter deposition conditions with the properties of substrates so as to avoid overheating. The filters in question are intended for both imaging and single-channel detectors operating in the soft X-ray and vacuum UV spectral regions, at wavelengths from 10 to 60 nm. Thermal calculations are presented for the heating of ultrathin layers of organic films and thin-film support substrates during the sputter deposition of aluminium or other functional materials. The paper discusses approaches for cooling thin-film composites during the sputter deposition process and the service of the filters in experiments and gives a brief overview of the works that utilised filters produced by the described technique on microstructured substrates, including orbital solar X-ray research in the framework of the CORONAS programme and laboratory laser plasma experiments. (invited paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A mechanically driven form of Kirigami as a route to 3D mesostructures in micro/nanomembranes

Assembly of 3D micro/nanostructures in advanced functional materials has important implications across broad areas of technology. Existing approaches are compatible, however, only with narrow classes of materials and/or 3D geometries. This article introduces ideas for a form of Kirigami that allows precise, mechanically driven assembly of 3D mesostructures of diverse materials from 2D micro/nanomembranes with strategically designed geometries and patterns of cuts. Theoretical and experimental studies demonstrate applicability of the methods across length scales from macro to nano, in materials ranging from monocrystalline silicon to plastic, with levels of topographical complexity that significantly exceed those that can be achieved using other approaches. A broad set of examples includes 3D silicon mesostructures and hybrid nanomembrane-nanoribbon systems, including heterogeneous combinations with polymers and metals, with critical dimensions that range from 100 nm to 30 mm. Lastly, a 3D mechanically tunable optical transmission window provides an application example of this Kirigami process, enabled by theoretically guided design.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Organic nanoparticles with tunable size and rigidity by hyperbranching and cross-linking using microemulsion ATRP

Unlike inorganic nanoparticles, organic nanoparticles (oNPs) offer the advantage of “interior tailorability,” thereby enabling the controlled variation of physicochemical characteristics and functionalities, for example, by incorporation of diverse functional small molecules. In this study, a unique inimer-based microemulsion approach is presented to realize oNPs with enhanced control of chemical and mechanical properties by deliberate variation of the degree of hyperbranching or cross-linking. The use of anionic cosurfactants led to oNPs with superior uniformity. Benefitting from the high initiator concentration from inimer and preserved chain-end functionality during atom transfer radical polymerization (ATRP), the capability of oNPs as a multifunctional macroinitiator for the subsequent surface-initiated ATRP was demonstrated. This facilitated the synthesis of densely tethered poly(methyl methacrylate) brush oNPs. Detailed analysis revealed that exceptionally high grafting densities (~1 nm −2 ) were attributable to multilayer surface grafting from oNPs due to the hyperbranched macromolecular architecture. The ability to control functional attributes along with elastic properties renders this “bottom-up” synthetic strategy of macroinitiator-type oNPs a unique platform for realizing functional materials with a broad spectrum of applications.

ATRP↗
DOE OSTI2020

Topological and thermoelectric properties of double antiperovskite pnictides

Doubling the perovskite cell (double perovskite) has been found to open new possibilities for engineering functional materials, magnetic materials in particular. This route should be applicable to the antiperovskite (aPV) class. In the pnictide based double aPV (2aPV) class introduced here magnetism is very rare, and we address them as new topological materials, possibly with thermoelectric interest. We have found that the 2aPV supercell provides a systematically larger band gap that can serve to inhibit bulk conductivity, and also large spin–orbit coupling for band inversion. We present examples from a broad study of double antiperovskites focusing on the X 6 AA'B 2 configuration, where X is the alkaline earth element and A and B are the group 5A pnictogens. We find that an 'extended s' state at the valence band minimum, described alternatively as a cation valence state or a modulated interstitial planewave state, plays a crucial role in both topological and thermoelectric properties. Several of these compounds may house topological phases, while transport calculations indicate they may also find themselves useful in thermoelectric applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Intrinsic exchange bias from interfacial reconstruction in an epitaxial Ni x Co y Fe 3– x – y O 4 (111)/α-Al 2 O 3 (0001) thin film family

Intrinsic exchange bias is known as the unidirectional exchange anisotropy that emerges in a nominally single-component ferro-(ferri-)magnetic system. In this work, with magnetic and structural characterizations, we demonstrate that intrinsic exchange bias is a general phenomenon in (Ni, Co, Fe)-based spinel oxide films deposited on α-Al 2 O 3 (0001) substrates, due to the emergence of a rock-salt interfacial layer consisting of antiferromagnetic CoO from interfacial reconstruction. We show that in Ni x Co y Fe 3–x–y O 4 (111)/α-Al 2 O 3 (0001) films, intrinsic exchange bias and interfacial reconstruction have consistent dependences on Co concentration y, while the Ni and Fe concentration appears to be less important. This work establishes a family of intrinsic exchange bias materials with great tunability by stoichiometry and highlights the strategy of interface engineering in controlling material functionalities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Anti-Stokes resonant x-ray Raman scattering for atom specific and excited state selective dynamics

Here, ultrafast electronic and structural dynamics of matter govern rate and selectivity of chemical reactions, as well as phase transitions and efficient switching in functional materials. Since x-rays determine electronic and structural properties with elemental, chemical, orbital and magnetic selectivity, short pulse x-ray sources have become central enablers of ultrafast science. Despite of these strengths, ultrafast x-rays have been poor at picking up excited state moieties from the unexcited ones. With time-resolved anti-Stokes resonant x-ray Raman scattering (AS-RXRS) performed at the LCLS, and ab initio theory we establish background free excited state selectivity in addition to the elemental, chemical, orbital and magnetic selectivity of x-rays. This unparalleled selectivity extracts low concentration excited state species along the pathway of photo induced ligand exchange of Fe(CO)5 in ethanol. Conceptually a full theoretical treatment of all accessible insights to excited state dynamics with AS-RXRS with transform-limited x-ray pulses is given—which will be covered experimentally by upcoming transform-limited x-ray sources.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Symmetry breaking during low-temperature domain formation in micron-sized magnetite crystals

We report the results of synchrotron Bragg Coherent x-ray Diffraction Imaging (BCDI) experiments to investigate domain formation in a micron-sized magnetite crystal undergoing the Verwey transition at low temperature. A strong splitting of the measured 311 Bragg reflection was observed in the low-temperature phase, indicating the formation of domains. BCDI revealed pronounced strain distributions, characterized by a clear layered stripe domain structure in real-space. Stripes were seen only along the [001] crystallographic direction, normal to the substrate surface direction, breaking the symmetry of the cubic high-temperature phase. It is argued that other domain directions were suppressed by the sample mounting orientation. More surprisingly, only a single domain orientation was observed, suggesting an additional symmetry-breaking influence originating from the shape of the crystal. Gaining insight into how thermal effects induce the formation of layered or striped phases offers a valuable framework for understanding the development of mesoscopic domains and strain patterns in functional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Towards automating structural discovery in scanning transmission electron microscopy *

Abstract Scanning transmission electron microscopy is now the primary tool for exploring functional materials on the atomic level. Often, features of interest are highly localized in specific regions in the material, such as ferroelectric domain walls, extended defects, or second phase inclusions. Selecting regions to image for structural and chemical discovery via atomically resolved imaging has traditionally proceeded via human operators making semi-informed judgements on sampling locations and parameters. Recent efforts at automation for structural and physical discovery have pointed towards the use of ‘active learning’ methods that utilize Bayesian optimization with surrogate models to quickly find relevant regions of interest. Yet despite the potential importance of this direction, there is a general lack of certainty in selecting relevant control algorithms and how to balance a priori knowledge of the material system with knowledge derived during experimentation. Here we address this gap by developing the automated experiment workflows with several combinations to both illustrate the effects of these choices and demonstrate the tradeoffs associated with each in terms of accuracy, robustness, and susceptibility to hyperparameters for structural discovery. We discuss possible methods to build descriptors using the raw image data and deep learning based semantic segmentation, as well as the implementation of variational autoencoder based representation. Furthermore, each workflow is applied to a range of feature sizes including NiO pillars within a La:SrMnO 3 matrix, ferroelectric domains in BiFeO 3 , and topological defects in graphene. The code developed in this manuscript is open sourced and will be released at github.com/nccreang/AE_Workflows .

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Electric Field Control of Phonon Lifetimes and Thermal Conductivity in Relaxor-Based Ferroelectric

The demand for high energy efficiency drives intense interest in thermal-management technology. Phonons are a major contributor to heat transfer in solids and controlling them through external stimuli is a key challenge for thermal management due to their weak interactions with applied fields. We report significant changes in phonon transport with the application of an electric field over a broad temperature range in a relaxor-based ferroelectric using neutron-scattering and -transport measurements. Phonon lifetimes increase along the applied poling field and this results in a tripling of the thermal conductivity in that direction. We also observe a suppression of nanoscale antiferroelectric fluctuations along the poling direction and argue that this increases the phonon lifetimes. Our results highlight a promising yet underexplored route to realistic solid-state heat switching from electric-field-modified nanostructures altering the phonon lifetimes in disordered functional materials.

Phonons↗
DOE OSTI2026

Designing and Utilizing Material Acceleration Platforms: Need for Workforce Development

In the quest to accelerate scientific discovery, the materials science field is rapidly moving toward the implementation of robotics and artificial intelligence driven workflows. Our recent summer school “Future Labs: Robotic Synthesis Coupled with Machine Learning for Energy Materials” provided learning opportunities for students, researchers, and educators in the materials science community. We describe this experience and provide our perspective on which new directions could be pursued to enable the future workforce to acquire cross-disciplinary skills.

Educational policy↗
DOE OSTI2020

Control of magnetic properties of MnBi 2 Te 4 using a van der Waals ferroelectric III 2 -VI 3 film and biaxial strain

Using the first-principles calculations, we systematically investigated magnetic properties of a MnBi 2 Te 4 (MBT) monolayer in contact with III 2 -VI 3 two-dimensional ferroelectric substrates. As the electric polarization in the ferroelectric films is switched, a semiconductor to half-metal transition occurs in MBT, and its magnetic easy axis in several cases reorients. As an example, the Curie temperature of MBT/In 2 Se 3 can be enhanced to 21.5 or 32 K under the influence of electric polarization and biaxial strain, much higher than that of the pristine MBT monolayer, which is 14.5 K in our calculations. Our results in this work suggest effective ways to tune magnetic properties of MBT and provide useful insights for the further development of these important van der Waals functional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Modulating effect of evanescent waves on thin film growth

Atomic-scale smooth thin films are keys to successful integration and proper function of many multilayer-structured devices. However, the intrinsic islandlike growth mode prevents human beings from realizing such ultrasmooth films of many important functional materials. To solve this problem, we propose a negative entropy-infusing method that employs evanescent waves to enhance the downward interlayer diffusion of adatoms and thus transform the islandlike growth mode to the layer-by-layer growth mode. In this work, the formulas of the optical force and the lowered diffusion barrier were derived, and the application of this theory on a simplified example demonstrates significantly improved surface morphologies through numerical simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Modeling and experimental validation of dynamical effects in Bragg coherent x-ray diffractive imaging of finite crystals

Bragg coherent diffractive imaging (BCDI) is a noninvasive microscopy technique that can visualize the shape and internal lattice deviations of crystals with nanoscale spatial resolution and picometer deformation sensitivity. Its strain imaging capability relies on Fourier transform–based iterative phase retrieval algorithms, which are mostly developed under the kinematical approximation. Such approximation prohibits the application of BCDI on larger crystals, which are commonly seen in most emerging functional materials. Understanding the dynamical effect in BCDI, as well as developing a validated method for modeling BCDI at the dynamical diffraction limit, is crucial for applying BCDI to hierarchical systems that contain micron-sized crystals and grains. Thus we report a comparative study on the impact of dynamical diffraction effects by comparing the reconstruction results from two measurements of the same crystal. Forward simulation is implemented to show subtle changes of interference fringes in the diffraction pattern due to the dynamical diffraction, and is compared directly with the experimental data.

36 MATERIALS SCIENCE↗