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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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DOE OSTI2026

Ab Initio Bulk Free Energy Surface of Proper Ferroelectrics

We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density functional theory (DFT) of proper ferroelectrics. The core of our approach is the metadynamics algorithm that extracts the polarization dependence of the FES from all-atom molecular dynamics simulations without an a priori ansatz. The rest of the FES is derived from the metadynamics trajectories that span the relevant phase space. We demonstrate our approach in the case of lead titanate. The errors across the phase transition, due to DFT numerics, all-atom molecular dynamics, and free energy evaluation by enhanced sampling, can be systematically controlled and are of the order of 1 meV/atom. The accuracy of the resulting ab initio FES is only limited by the adopted functional approximation of DFT.

Xie, Pinchen [Lawrence Berkeley National Laborator↗
DOE OSTI2022

Magnetic interactions of 4 f electrons in the topological insulator chalcogenide Bi 2 Se 3

Here, the gap opening mechanism of a topological insulator, the quantum anomalous Hall effect and the axion physics are still pressing open questions and a microscopic viewpoint to further understand the role of magnetism in topology is highly desirable. In this work we have performed a micro scopic investigation, by means of electron spin resonance (ESR) along with complementary bulk measurements, on the chalcogenide (Bi 1-x Gd x ) 2 Se 3 (x = 0, 0.001, 0.002 and 0.006). Our analysis of the Gd 3+ spin dynamics reveal no significant change of the Fermi surface as a function of Gd 3+ concentration, which indicates that the 4f magnetism is different from the non-local effects induced by transition metals (d electrons) substitutions. Additionally, we observe an unusual evolution of the Gd 3+ ESR spectra as a function of the applied magnetic field, which we discuss considering the magnetic interaction between Gd 3+ 4f electrons and impurity centers such as Se vacancies. This interaction would give rise to a local weak antilocalization effect surrounding the Gd 3+ ions. Such mechanism is observable due to particular details of the Gd 3+ 4f electrons magnetism in this system compared to d electrons. Our work points out that rare earth substitutions in this model topological insulator is a promising path to explore the axion insulating systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Influence of local symmetry on lattice dynamics coupled to topological surface states

Herein we investigate coupled electron-lattice dynamics in the topological insulator Bi 2 Te 3 with time-resolved photoemission and time-resolved x-ray diffraction. It is well established that coherent phonons can be launched by optical excitation, but selection rules generally restrict these modes to zone-center wave vectors and Raman-active branches. We find that the topological surface state couples to additional modes, including a continuum of surface-projected bulk modes from both Raman and infrared branches, with possible contributions from surface-localized modes when they exist. Our calculations show that this surface vibrational spectrum occurs naturally as a consequence of the translational and inversion symmetries broken at the surface, without requiring the splitting-off of surface-localized phonon modes. The generality of this result suggests that coherent phonon spectra are useful by providing unique fingerprints for identifying surface states in more controversial materials. These effects may also expand the phase space for tailoring surface state wave functions via ultrafast optical excitation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Observation of Fermi arcs in the type-II Weyl semimetal candidate WTe 2

We use ultrahigh resolution, tunable, vacuum ultraviolet laser angle-resolved photoemission spectroscopy (ARPES) to study the electronic properties of WTe 2 , a material that was predicted to be a type-II Weyl semimetal. The Weyl fermion states in WTe 2 were proposed to emerge at the crossing points of electron and hole pockets, and Fermi arcs connecting electron and hole pockets would be visible in the spectral function on (001) surface. Here we report the observation of such Fermi arcs in WTe 2 confirming the theoretical predictions. This provides strong evidence for type-II Weyl semimetallic states in WTe 2 . Here, we also find that trivial and topological domains coexist on the same surface of the sample due to the presence of inhomogeneous strain detected by scanning electron microscopy data. This is in agreement with the theoretical prediction that strain can drive this system from topological Weyl to trivial semimetal. WTe 2 therefore provides a tunable playground for studying exotic topological quantum effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Experimental and theoretical electronic structure and symmetry effects in ultrathin NbSe2 films

Layered quasi-two-dimensional transition-metal dichalcogenides (TMDCs), which can be readily made in ultrathin films, offer excellent opportunities for studying how dimensionality affects electronic structure and physical properties. Among all TMDCs, NbSe2 is of special interest; bulk NbSe2 hosts a charge-density-wave phase at low temperatures and has the highest known superconducting transition temperature, and these properties can be substantially modified in the ultrathin film limit. Motivated by these effects, we report herein a study of few-layer NbSe2 films, with a well-defined single-domain orientation, epitaxially grown on GaAs. Angle-resolved photoemission spectroscopy was used to determine the electronic band structure and the Fermi surface as a function of layer thickness; first-principles band-structure calculations were performed for comparison. The results show interesting changes as the film thickness increases from a monolayer (ML) to several layers. The most notable changes occur between a ML and a bilayer, where the inversion symmetry in bulk NbSe2 is preserved in the bilayer but not in the ML. Finally, the results illustrate some basic dimensional effects and provide a basis for further exploring and understanding the properties of NbSe2.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Study of CORC Conductors With Respect to Individual Tape Properties

CEA has been studying the advantages of a conductor based on an assembly of CORC cables in the high field zone of a hybrid Central Solenoid (CS) magnet for EU-DEMO. To this end, the detailed study of geometrical and electrical parameters of a CORC structure are studied in order to evaluate the cable’s electrical performance as well as to determine a number of important parameters (crossing points, contact surface etc…) as function of the cable structure. The paper first presents these geometrical and performance analyses. It will then try to introduce smeared models in order to reduce the cable’s performance to 1D tape scaling law using effective parameters. That reduction is of importance for use in thermohydraulic models. Finally, the paper will present the case study of a particular CORC conductor that is being procured and is foreseen to be tested in SULTAN in 2025. The paper also will try to give some predictive estimate of the cable performance and identify some of the unknowns related to current redistribution and joint resistance.

CORC↗
DOE OSTI2024

Accelerated Depth Computation for Surface Boxplots with Deep Learning

Functional depth is a well-known technique used to derive descriptive statistics (e.g., median, quartiles, and outliers) for 1D data. Surface boxplots extend this concept to ensembles of images, helping scientists and users identify representative and outlier images. However, the computational time for surface boxplots increases cubically with the number of ensemble members, making it impractical for integration into visualization tools. In this paper, we propose a deep-learning solution for efficient depth prediction and computation of surface boxplots for time-varying ensemble data. Our deep learning framework accurately predicts member depths in a surface boxplot, achieving average speedups of 6X on a CPU and 15X on a GPU for the 2D Red Sea dataset with 50 ensemble members compared to the traditional depth computation algorithm. Our approach achieves at least a 99% level of rank preservation, with order flipping occurring only at pairs with extremely similar depth values that pose no statistical differences. This local flipping does not significantly impact the overall depth order of the ensemble members.

Han, Mengjiao↗
DOE OSTI2016

Patterning corrosion-susceptible metallic alloys for digital image correlation in a scanning electron microscope: Patterning corrosion susceptible alloys for SEM-DIC

Here we investigate the self-assembly of gold nanoparticles on the surface of magnesium functionalized with 3-(aminopropyl)trimethoxysilane or 3-(mercaptopropyl)trimethoxysilane. These nanoparticles served as a speckle pattern for high magnification deformation tracking via digital image correlation combined with scanning electron microscopy. Controlling the pH of the gold nanoparticle suspension to a specific basicity passivated corrosion in magnesium and in three of its alloys to enable proper nanoparticle bonding and self-assembly. Magnesium was used as a model material as it is particularly difficult to modify for self-assembly because of its propensity to quickly form a thick oxide, hydroxide, and carbonate layer in the presence of oxygen, water, and carbon dioxide, respectively. Moreover, it corrodes in acidic and slightly basic solutions, further complicating the self-assembly process. Due to these difficulties, the successful self-assembly of nanoparticles on magnesium has not previously been reported, to the best of the authors' knowledge. This technique is potentially amendable to other corrosion-susceptible materials. Gold nanoparticles were self-assembled in a uniformly dispersed random distribution on pure cast magnesium, cast AM60 (Mg-6Al-0.5Mn), rolled WE43 (Mg-4Y-3Nd/Gd), and extruded ZE20 (Mg-2Zn-0.2Ce).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Binary pseudo-random array for calibration of interferometers with transmission spheres and cylinders

Binary pseudo-random array (BPRA) “white noise” artifacts are highly effective for characterizing the instrument transfer function (ITF) of surface topography metrology tools and wavefront measurement instruments. These BPRA artifacts feature all spatial frequencies within the instrument bandpass equally, resulting in a power spectral density with a white-noise-like character. This characteristic allows for direct ITF determination with uniform sensitivity across the entire spatial frequency range. We have developed a novel BPRA calibration standard that combines the diffractive pattern of a reflection computer-generated hologram (CGH) with the white noise generating BPRA pattern. By integrating these technologies using the same lithographic techniques, the resulting calibration sample enables ITF characterization of a Fizeau interferometer with a transmission sphere, or any nulling optic.

Munechika, K↗
DOE OSTI2024

Facet-dependent dispersion and aggregation of aqueous hematite nanoparticles

Nanoparticle aggregates in solution controls surface reactivity and function. Complete dispersion often requires additive sorbents to impart a net repulsive interaction between particles. Facet engineering of nanocrystals offers an alternative approach to produce monodisperse suspensions simply based on facet-specific interaction with solvent molecules. Here, we measure the dispersion/aggregation of three morphologies of hematite (α-Fe 2 O 3 ) nanoparticles in varied aqueous solutions using ex situ electron microscopy and in situ small-angle x-ray scattering. We demonstrate a unique tendency of (104) hematite nanoparticles to maintain a monodisperse state across a wide range of solution conditions not observed with (001)- and (116)-dominated particles. Density functional theory calculations reveal an inert, densely hydrogen-bonded first water layer on the (104) facet that favors interparticle dispersion. Results validate the notion that nanoparticle dispersions can be controlled through morphology for specific solvents, which may help in the development of various nanoparticle applications that rely on their interfacial area to be highly accessible in stable suspensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Fermi arcs in a doped pseudospin-1/2 Heisenberg antiferromagnet

High temperature superconductivity arises from an electronic state that remains poorly understood and is unstable against forming various other competing orders such as spin/charge density waves and electronic liquid crystal. A signature of this anomalous electronic state is its ‘strange’ metal behaviors at high temperatures. We report the observation of a homologous electronic state in a non-cuprate material Sr2IrO4 as evidenced by the unique cuprate Fermiology reproduced in this material. Upon surface electron doping through in situ deposition of alkali-metal atoms, angle-resolved photoemission spectra of Sr2IrO4 display disconnected segments of zero-energy states, known as ‘Fermi arcs’, and a gap as large as 80 meV. Its evolution toward a normal metal phase with a closed Fermi surface as a function of doping and temperature parallels that in the cuprates. Our result suggests a novel route to high temperature superconductivity.

Kim, Y. K.↗
DOE OSTI2020

Review—Polymer/Ceramic Interface Barriers: The Fundamental Challenge for Advancing Composite Solid Electrolytes for Li-Ion Batteries

Composite-solid electrolytes, in which ion-conducting polymers are combined with superionic ceramics, could revolutionize electrochemical-energy-storage devices enabling higher energy density, providing greater stability during operation and enhanced safety. However, the interfacial resistance between the ceramic and polymer phases strongly suppresses the ionic conductivity and presents the main obstacle to the use of these materials. Here, we emphasize the need for a distinct focus on reducing energy barriers to interfacial ion transport and improving the cation transference number. To achieve this goal, it is essential to develop a fundamental understanding of the parameters that influence the interfacial barriers to ion transport in composite electrolytes, and to understand the effect of the type of ceramic ("active" and "inert") and its content on ion-transport phenomena. We suggest that adapting the polymer chemistry, mainly directed on polymerized ionic liquids, (PolyILs), and combined with functionalization of the surface of ceramic nanoparticles is a promising route for overcoming the high-energy-barrier challenge. Owing to high content of ion-conducting ceramics and high t+ of PolyILs, the fractional contribution of the migrating cationic species to the total ionic conductivity of polymer-in-ceramic electrolytes via an interfacial percolation path, will be close to unity, thus eliminating complications that might arise from emerging concentration gradients during the operation of solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2016

Effect of Organic Cations on Hydrogen Oxidation Reaction of Carbon Supported Platinum

Effect of organic cations on hydrogen oxidation reaction (HOR) of carbon supported platinum (Pt/C) is investigated using three 0.1 M alkaline electrolytes, tetramethylammonium hydroxide (TMAOH), tetrabutylammonium hydroxide (TBAOH) and tetrabutylphosphonium hydroxide (TBPOH). Rotating disk electrode experiments indicate that the HOR of Pt/C is adversely impacted by time-dependent and potential-driven chemisorption of organic cations. In-situ infrared reflection adsorption spectroscopy experiments indicated that the specific chemisorption of organic cations drives the hydroxide co-adsorption on Pt surface. The co-adsorption of TMA + and hydroxide at 0.1 V vs. reversible hydrogen electrode is the strongest; consequently, complete removal of the co-adsorbed layer from Pt surface is difficult even after exposure the Pt surface to 1.2 V. Conversely, the chemisorption of TBP+ is the weakest, yet notable decrease of HOR current density is still observed. The adsorption energies, ΔE, for TMA + , TBA + , and TBP + on Pt (111) surface from density functional theory are computed to be -2.79, -2.42 and -2.00 eV, respectively. The relatively low adsorption energy of TBP + is explained by the steric hindrance and electronic effect. This study emphasizes the importance of cationic group on HOR activity of alkaline anion exchange membrane fuel cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Experimental and Theoretical Analysis of Ink Dispersion Stability for Polymer Electrolyte Fuel Cell Applications

The aggregate size in fuel cell catalyst inks depends on the type of dispersion medium, particle concentration, and addition of stabilizing agents. In this work, ink stability and particle size of carbon black and carbon black/Nafion dispersions in four non-aqueous media, viz., methanol, ethanol, isopropanol and ethyl acetate are studied. Based on visual inspection, isopropanol is found to be the best medium for dispersion of carbon black inks. To rationalize this observation, a semi-empirical model based on diffusion-limited aggregation was developed to evaluate the rate of particle aggregation and predict the ink stability time for each dispersion medium. The proposed model supports the experimental observation by qualitatively predicting the same relationship between carbon stability and the dispersion media. The model also showed that the dielectric constant of the dispersion medium and the particle zeta potential are primarily responsible for the ink stability. Particle size for the different inks was determined by dynamic light scattering with and without dilution. Experimental results show that Nafion is a strong stabilizing agent, increasing the ink stability and decreasing the particle size of carbon aggregates. The beneficial effects of Nafion are independent of its concentration and are observed even at Nafion volume fractions of 10 wt%. The interaction energy is found to be a strong function of the surface potential for the dispersion medium with a higher dielectric constant.

25 ENERGY STORAGE↗
DOE OSTI2023

Relationships between summertime surface albedo and melt pond fraction in the central Arctic Ocean: The aggregate scale of albedo obtained on the MOSAiC floe

As part of the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC), the HELiX uncrewed aircraft system (UAS) was deployed over the sea ice in the central Arctic Ocean during summer 2020. Albedo measurements were obtained with stabilized pyranometers, and melt pond fraction was calculated from orthomosaic imagery from a surface-imaging multispectral camera. This study analyzed HELiX flight data to provide insights on the temporal and spatial evolution of albedo and melt pond fraction of the MOSAiC floe during the melt season as it drifted south through Fram Strait. The surface albedo distributions showed peak values changing from high albedo (0.55–0.6) to lower values (0.3) as the season advanced. Inspired by methods developed for satellite data, an algorithm was established to retrieve melt pond fraction from the orthomosaic images. We demonstrate that the near-surface observations of melt pond fraction were highly dependent on sample area, offering insight into the influence of subgrid scale features and spatial heterogeneity in satellite observations. Vertical observations conducted with the HELiX were used to quantify the influence of melt pond scales on observed surface albedo as a function of sensor footprint. These scaling results were used to link surface-based measurements collected during MOSAiC to broader-scale satellite data to investigate the influence of surface features on observed albedo. Albedo values blend underlying features within the sensor footprint, as determined by the melt pond size and concentration. This study framed the downscaling (upscaling) problem related to the airborne (surface) observations of surface albedo across a variety of spatial scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Hydrogen Selective Exfoliated Zeolite Membranes

The objective of this project was to develop and evaluate an innovative membrane technology at process conditions that would be representative of Integrated Gasification Combined Cycle (IGCC) advanced power generation with pre-combustion capture of carbon dioxide (CO 2 ). This research focused on hydrogen (H 2 )-selective zeolite membranes that could be utilized to separate conditioned syngas into H 2 -rich and CO 2 -rich components. Both experiments and process design and optimization calculations were performed to evaluate the concept of ultra-thin membranes made from zeolites nanosheets. In this work, efforts in the laboratory were made to tackle two fundamental challenges in application of zeolite membranes in harsh industrial environments, namely, membrane thickness and membrane stability. Conventional zeolite membranes have thicknesses in the micron range, limiting their performance. In this research, we developed a method for fabrication of ultimately thin zeolite membranes based on zeolite nanosheets. A range of layered zeolites (MWW, RWR, NSI structure types) suitable for hydrogen separation was successfully exfoliated to their constituent nanosheets. Further, membranes were made from one of these zeolites, MWW, to demonstrate the potential of this group of materials. Moreover, long-term steam stability of these zeolites (up to 6 months) was investigated in high concentrations of steam (35 mol% and 95 mole%), high pressure (10 barg), and high temperatures (350 °C and 600 °C) relevant to conditions of water-gas-shift and steam methane reforming reactions. It was found that certain nanosheets are stable, and that stability depends on the concentration of structural defects. Additionally, models that represent a water-gas-shift (WGS) membrane reactor equipped with the zeolite membrane were developed for systems studies. These studies had the aim of analyzing the effect of the membrane reactor integration into IGCC plants in terms of performance and economic aspects of the plants. Specifically, simulation and design optimization studies were performed using the developed stand-alone membrane reactor models to identify the membrane selectivity and permeance characteristics necessary to achieve desired targets of CO 2 capture and H 2 recovery, as well as guide the selection of the optimal reactor design that minimizes the membrane cost as a function of its surface area required. The isothermal membrane reactor model was also integrated into IGCC system models using both the MATLAB and Aspen software platforms and techno-economic analyses of the integrated plants have been carried out to evaluate the feasibility of replacing current technologies for pre-combustion capture by the proposed novel approach in terms of satisfying stream constraints and achieving the DOE target goal of 90% CO 2 capture. The results of the performed analyses based on present value of annuity calculations showed break even costs for the membrane reactor within the feasible range for membrane fabrication. However, the predicted membrane performance used in these simulations exceeded the performance achieved experimentally. Therefore, further work is required to improve membrane performance.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2016

Quantifying the effect of nighttime interactions between roots and canopy physiology and their control of water and carbon cycling on feedbacks between soil moisture and terrestrial climatology under variable environmental conditions

The primary objective of this project is to characterize and quantify how the temporal variability of hydraulic redistribution (HR) and its physiological regulation in unmanaged and complex forests is affecting current water and carbon exchange and predict how future climate scenarios will affect these relationships and potentially feed back to the climate. Specifically, a detailed study of ecosystem water uptake and carbon exchange in relation to root functioning was proposed in order to quantify the mechanisms controlling temporal variability of soil moisture dynamic and HR in three active AmeriFlux sites, and to use published data of two other inactive AmeriFlux sites. Furthermore, data collected by our research group at the Duke Free Air CO2 enrichment (FACE) site was also being utilized to further improve our ability to forecast future environmental impacts of elevated CO2 concentration on soil moisture dynamic and its effect on carbon sequestration and terrestrial climatology. The overarching objective being to forecast, using a soil:plant:atmosphere model coupled with a biosphere:atmosphere model, the impact of root functioning on land surface climatology. By comparing unmanaged sites to plantations, we also proposed to determine the effect of land use change on terrestrial carbon sequestration and climatology through its effect on soil moisture dynamic and HR. Our simulations of HR by roots indicated that in some systems HR is an important mechanism that buffers soil water deficit, affects energy and carbon cycling; thus having significant implications for seasonal climate. HR maintained roots alive and below 70% loss of conductivity and our simulations also showed that the increased vapor pressure deficit at night under future conditions was sufficient to drive significant nighttime transpiration at all sites, which reduced HR. This predicted reduction in HR under future climate conditions played an important regulatory role in land atmosphere interactions by affecting whole ecosystem carbon and water balance. Under future climatic scenarios, HR was reduced thus affecting negatively plant water use and carbon assimilation. The discrepancy between the predicted and actual surface warming and atmospheric water vapor caused by the persistence of evapotranspiration during the dry season, increasing energy transfer in the form of latent heat. Under those simulations, we also evaluated how the hydraulic properties of soil and xylem limited the rate of carbon uptake, and carbon net ecosystem exchange. The multilayered hydraulically driven soil vegetation atmosphere carbon and water transfer model was designed to represent processes common to vascular plants, so that ecosystem atmosphere exchange could be captured by the same processes at different sites. Those models shown to be well suited for investigating the impact of drought on forest ecosystems because of its explicit treatment of water transport to leaves. This modeling work also confirmed that unmanaged, mixed hardwood site are more resilient to climatic variations than an adjacent pine plantation, but that future climatic conditions will reverse this trends.

54 ENVIRONMENTAL SCIENCES↗