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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Removal of the Magnetic Dead Layer by Geometric Design

The proximity effect is used to engineer interface effects such as magnetoelectric coupling, exchange bias, and emergent interfacial magnetism. However, the presence of a magnetic “dead layer” adversely affects the functionality of a heterostructure. Here in this paper, it is shown that by utilizing (111) polar planes, the magnetization of a manganite ultrathin layer can be maintained throughout its thickness. Combining structural characterization, magnetometry measurements, and magnetization depth profiling with polarized neutron reflectometry, it is found that the magnetic dead layer is absent in the (111)-oriented manganite layers, however, it occurs in the films with other orientations. Quantitative analysis of local structural and elemental spatial evolutions using scanning transmission electron microscopy and electron energy loss spectroscopy reveals that atomically sharp interfaces with minimal chemical intermixing in the (111)-oriented superlattices. The polar discontinuity across the (111) interfaces inducing charge redistribution within the SrTiO 3 layers is suggested, which promotes ferromagnetism throughout the (111)-oriented ultrathin manganite layers. The approach of eliminating problematic magnetic dead layers by changing the crystallographic orientation suggests a conceptually useful recipe to engineer the intriguing physical properties of oxide interfaces, especially in low dimensionality.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Pick-and-Place Transfer of Arbitrary-Metal Electrodes for van der Waals Device Fabrication

Van der Waals electrode integration is a promising strategy to create nearly perfect interfaces between metals and 2D materials, with advantages such as eliminating Fermi-level pinning and reducing contact resistance. However, the lack of a simple, generalizable pick-and-place transfer technology has greatly hampered the wide use of this technique. Here, we demonstrate the pick-and-place transfer of prefabricated electrodes from reusable polished hydrogenated diamond substrates without the use of any sacrificial layers due to the inherent low-energy and dangling-bond-free nature of the hydrogenated diamond surface. The technique enables transfer of arbitrary-metal electrodes and an electrode array, as demonstrated by successful transfer of eight different elemental metals with work functions ranging from 4.22 to 5.65 eV. We also demonstrate the electrode array transfer for large-scale device fabrication. The mechanical transfer of metal electrodes from diamond to van der Waals materials creates atomically smooth interfaces with no interstitial impurities or disorder, as observed with cross-section high-resolution transmission electron microscopy and energy-dispersive X-ray spectroscopy. As a demonstration of its device application, we use the diamond transfer technique to create metal contacts to monolayer transition metal dichalcogenide semiconductors with high-work-function Pd, low-work-function Ti, and semimetal Bi to create n- and p-type field-effect transistors with low Schottky barrier heights. We also extend this technology to air-sensitive materials (trilayer 1T’ WTe 2 ) and other applications such as ambipolar transistors, Schottky diodes, and optoelectronics. This highly reliable and reproducible technology paves the way for new device architectures and high-performance devices.

2D materials↗
DOE OSTI2023

Towards Quantum-Chemical Level Calculations of SARS-CoV-2 Spike Protein Variants of Concern by First Principles Density Functional Theory

The spike protein (S-protein) is a crucial part of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), with its many domains responsible for binding, fusion, and host cell entry. In this review we use the density functional theory (DFT) calculations to analyze the atomic-scale interactions and investigate the consequences of mutations in S-protein domains. We specifically describe the key amino acids and functions of each domain, which are essential for structural stability as well as recognition and fusion processes with the host cell; in addition, we speculate on how mutations affect these properties. Such unprecedented large-scale ab initio calculations, with up to 5000 atoms in the system, are based on the novel concept of amino acid–amino acid-bond pair unit (AABPU) that allows for an alternative description of proteins, providing valuable information on partial charge, interatomic bonding and hydrogen bond (HB) formation. In general, our results show that the S-protein mutations for different variants foster an increased positive partial charge, alter the interatomic interactions, and disrupt the HB networks. We conclude by outlining a roadmap for future computational research of biomolecular virus-related systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Atomic dynamics of electrified solid–liquid interfaces in liquid-cell TEM

Electrified solid–liquid interfaces (ESLIs) play a key role in various electrochemical processes relevant to energy, biology and geochemistry. The electron and mass transport at the electrified interfaces may result in structural modifications that markedly influence the reaction pathways. For example, electrocatalyst surface restructuring during reactions can substantially affect the catalysis mechanisms and reaction products. Despite its importance, direct probing the atomic dynamics of solid–liquid interfaces under electric biasing is challenging owing to the nature of being buried in liquid electrolytes and the limited spatial resolution of current techniques for in situ imaging through liquids. Here, with our development of advanced polymer electrochemical liquid cells for transmission electron microscopy (TEM), we are able to directly monitor the atomic dynamics of ESLIs during copper (Cu)-catalysed CO 2 electroreduction reactions (CO 2 ERs). Our observation reveals a fluctuating liquid-like amorphous interphase. It undergoes reversible crystalline–amorphous structural transformations and flows along the electrified Cu surface, thus mediating the crystalline Cu surface restructuring and mass loss through the interphase layer. Furthermore, the combination of real-time observation and theoretical calculations unveils an amorphization-mediated restructuring mechanism resulting from charge-activated surface reactions with the electrolyte. Our results open many opportunities to explore the atomic dynamics and its impact in broad systems involving ESLIs by taking advantage of the in situ imaging capability.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Ultrathin Lutetium Oxide Film as an Epitaxial Hole-Blocking Layer for Crystalline Bismuth Vanadate Water Splitting Photoanodes

Here a novel ultrathin lutetium oxide (Lu 2 O 3 ) interlayer is integrated with crystalline bismuth vanadate (BiVO4) thin film photoanodes to facilitate carrier transport through atomic-scale interface control. The epitaxial Lu 2 O 3 2 O 3</sub interlayer modulates the electronic conduction pathways along structural grain boundaries and determines the overall device performance. This study provides more information on the nature of interface-engineered carrier transport for efficient photoelectrode heterostructure design.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Universal Superconductivity in FeTe and All‐Iron‐Based Ferromagnetic Superconductor Heterostructures

Abstract Ferromagnetism (FM) and superconductivity (SC) are two of the most famous macroscopic quantum phenomena. However, nature normally does not allow SC and FM to coexist without significant degradation. Here, the first fully iron‐based SC/FM heterostructures, composed of Fe(Te,Se) and Fe 3 GeTe 2 , are introduced, and it is shown that this system exhibits both strong FM and high‐temperature SC with an atomically sharp interface. From this study, it is also discovered that minute level of various cationic dopants can drive otherwise non‐superconducting FeTe films into a SC state. This suggests that the ground state of FeTe is so close to the SC state that it can be driven in and out of the SC state with various other perturbations. Altogether, this shows that Fe‐Te‐based heterostructures provide a unique opportunity to manipulate magnetism, superconductivity, and topological physics, paving the way toward new superconducting technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine learning-driven descriptions of protein dynamics at solid-liquid interfaces

This chapter has described how ML has enabled quantitative analysis of HS-AFM data to discover the physical phenomena governing protein dynamics and ordering at solid-liquid interfaces. The research detailed in this chapter modeled the rotation models of protein nanorods, the discovery of which would otherwise not be possible. By tracking the trajectories of individual protein rods from frame to frame, it was possible to model Brownian type motion and behaviors and Levy-flight dynamics that had not previously been shown. We also described the application of the Python package AtomAI, which has been developed specifically to analyze and extract physical phenomena, providing exemplar code for training an ensemble of deep neural networks to produce the semantic segmentation of AFM data and functions for encoding and decoding local environments. We last described a combinatorial approach to analyze very noisy data with a densely covered substrate where the emergence of order for the protein liquid crystals could be elucidated. By combining the methods from Case 1 and 2, it was possible to obtain the center of mass and angle for each rod in the images and track the assembly of the rods over time into a 2D liquid crystal array on the surface of mica.

protein dynamics, solid-liquid interfaces, atomic ↗
DOE OSTI2024

Strain-modulated intercalated phases of Pb monolayer with dual periodicity in SiC(0001)-graphene interface

Intercalation of metal atoms at the SiC(0001)-graphene (Gr) interface can provide confined 2D metal layers with interesting electronic properties. The intercalated Pb monolayer (ML) has shown the coexistence of the Gr(10 x 10)-moiré and a stripe phase, which still lacks understanding. Using density functional theory calculation and thermal annealing with ab initio molecular dynamics as motivated by experiment, we have studied the formation energy of Gr/Pb/SiC(0001) for different Pb coverages. Near the coverage of a Pb(111)-like ML mimicking the (10 x 10)-moiré, we find a slightly more stable stripe structure, where one half of the structure has compressive strain with Pb occupying the Si-top sites and the other half has tensile strain with Pb off the Si-top sites. This stripe structure along the Gr zigzag direction has a periodicity of 2.3 nm across the [1$\overline{2}$10] direction agreeing with the previous observations using scanning tunneling microscopy. Analysis with electron density difference and density of states show the tensile region has a more metallic character than the compressive region, while both are dominated by charge transfer from Pb ML to SiC(0001). As a result, the small energy difference between the stripe and Pb(111)-like structures means the two phases are almost degenerate and can coexist, which explains the experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Persistent compositions of non-stoichiometric compounds with low bulk diffusivity: A theory and application to Nb3Sn superconductors

Non-stoichiometric compounds may develop a composition gradient when they are formed by reactive diffusional processes. This paper reports an interesting phenomenon that in compounds with low bulk diffusivities, which rely mainly on grain boundary diffusion for their growth, the final bulk compositions may be far from equilibrium, with a very low bulk diffusivity leading to fixed (persistent) compositions – one such example is Nb 3 Sn, a superconductor. We investigated the microchemistry at the reactive interface using atom probe tomography to clarify the diffusion reaction mechanism for this low-bulk-diffusivity case and thus propose a theory for what determines the compound composition, using Nb 3 Sn as an example for concreteness. Using certain approximations, we derive an explicit analytical equation that illustrates what factors determine its composition profile. We compare our model with the known facts of Nb 3 Sn and see good agreement. In particular, this model predicts that internal oxidation may lead to higher Sn contents than conventional, non-oxidized Nb 3 Sn. Our measurements show that this is indeed true, and that the internally-oxidized Nb 3 Sn also has higher upper critical fields, achieving up to 28.2 T at 4.2 K. We discuss the general applicability of this model to non-stoichiometric compounds with low bulk diffusivity, and propose it as a tool to help in the design and processing of such materials for compositional control.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Cascading microstructures in aluminum-steel interfaces created by impact welding

With the rising need to develop light weight structures joining dissimilar metals is inevitable. Thus a fundamental understanding of the microstructure evolution and bond formation mechanism is necessary. In this work we probe the welded interface in aluminum and steel joined using vaporizing foil actuator welding (VFAW) a novel impact welding process. The goal of such a detailed characterization campaign is to understand the bond formation mechanism. The study demonstrates that the interfacial microstructure has a pronounced hierarchical nature. At the macro scale, the interface is characterized by a wavy interface which is a result of extensive plastic deformation that accompanies the process. Detailed transmission electron microscopy shows evidence for the formation of a liquid film at the interface resulting in significant inter diffusion of Fe. The solidified structure at the interface consisted of crystalline α-Al and an amorphous metastable Al-Fe intermetallic compound similar to the observations in rapid solidification of Al-Fe alloys. The sub-nm scale characterization of the interface using atom probe tomography showed two distinct zones 1. A magnesium (5 at.%) and oxygen (15 at.%) rich (not detectable using energy dispersive spectroscopy) which was probably from the decomposition of the surface oxide film 2. The rapidly solidified reaction zone consisting of primary crystalline α-Al and an amorphous Al-Fe (15 at.%)-O (0.5 at.%)-Si (1.5 at.%).Based on these observations a mechanism for the bond formation is presented.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Exciton–Phonon Coupling Induces a New Pathway for Ultrafast Intralayer-to-Interlayer Exciton Transition and Interlayer Charge Transfer in WS 2 –MoS 2 Heterostructure: A First-Principles Study

Despite the weak, van der Waals interlayer coupling, photoinduced charge transfer vertically across atomically thin interfaces can occur within surprisingly fast, sub-50 fs time scales. An early theoretical understanding of charge transfer is based on a noninteracting picture, neglecting excitonic effects that dominate optical properties of such materials. We employ an ab initio many-body perturbation theory approach, which explicitly accounts for the excitons and phonons in the heterostructure. Our large-scale first-principles calculations directly probe the role of exciton-phonon coupling in the charge dynamics of the WS 2 /MoS 2 heterobilayer. We find that the exciton-phonon interaction induced relaxation time of photoexcited excitons at the K valley of MoS 2 and WS 2 is 67 and 15 fs at 300 K, respectively, which sets a lower bound to the intralayer-to-interlayer exciton transfer time and is consistent with experiment reports. We further show that electron-hole correlations facilitate novel transfer pathways that are otherwise inaccessible to noninteracting electrons and holes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Cold Seeded Epitaxy and Flexomagnetism in GdAuGe Membranes Exfoliated From Graphene/Ge(111)

Remote and van der Waals epitaxy are promising approaches for synthesizing single crystalline membranes for flexible electronics and discovery of new properties via extreme strain; however, a fundamental challenge is that most materials do not wet the graphene surface. We develop a cold seed approach for synthesizing smooth intermetallic films on graphene that can be exfoliated to form few nanometer thick single crystalline membranes. Our seeded GdAuGe films have narrow X-ray rocking curve widths of 9–24 arc seconds, which is 2 orders of magnitude lower than their counterparts grown by typical high temperature methods, and have atomically sharp interfaces observed by transmission electron microscopy. Upon exfoliation and rippling, strain gradients in GdAuGe membranes induce an antiferromagnetic to ferri/ferromagnetic transition. Finally, our smooth, ultrathin membranes provide a clean platform for discovering new flexomagnetic effects in quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Tunneling Hot Spots in Ferroelectric SrTiO 3

Strontium titanate (SrTiO 3 ) is the “silicon” in the emerging field of oxide electronics. While bulk properties of this material have been studied for decades, new unexpected phenomena have recently been discovered at the nanoscale, when SrTiO 3 forms an ultrathin film or an atomically sharp interface with other materials. One of the striking discoveries is room-temperature ferroelectricity in strain-free ultrathin films of SrTiO 3 driven by the TiSr antisite defects, which generate a local dipole moment polarizing the surrounding nanoregion. Here, we demonstrate that these polar defects are not only responsible for ferroelectricity, but also propel the appearance of highly conductive channels, “hot spots”, in the ultrathin SrTiO 3 films. Using a combination of scanning probe microscopy experimental studies and theoretical modeling, we show that the hot spots emerge due to resonant tunneling through localized electronic states created by the polar defects and that the tunneling conductance of the hot spots is controlled by ferroelectric polarization. Our finding of the polarization-controlled defect-assisted tunneling reveals a new mechanism of resistive switching in oxide heterostructures and may have technological implications for ferroelectric tunnel junctions. It is also shown that the conductivity of the hot spots can be modulated by mechanical stress, opening a possibility for development of conceptually new electronic devices with mechanically tunable resistive states.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Deliberately Designed Atomic-Level Silver-Containing Interface Results in Improved Rate Capability and Utilization of Silver Hollandite for Lithium-Ion Storage

α-MnO 2 -structured materials are generally classified as semiconductors, thus we present a strategy to increase electrochemical utilization through design of a conductive material interface. Surface treatment of silver hollandite (Ag x Mn 8 O 16 ) with Ag + (Ag 2 O) provides significant benefit to the resultant electrochemistry, including a decreased charge transfer resistance, and a 2-fold increase in deliverable energy density at high rate. The improved function of this designed interface relative to conventional electrode fabrication strategies is further highlighted.

25 ENERGY STORAGE↗
DOE OSTI2020

Extreme Antiscaling Performance of Slippery Omniphobic Covalently Attached Liquids

Scale formation presents an enormous cost to the global economy. Classical nucleation theory dictates that to reduce the heterogeneous nucleation of scale, the surface should have low surface energy and be as smooth as possible. Past approaches have focused on lowering surface energy via the use of hydrophobic coatings and have created atomically smooth interfaces to eliminate nucleation sites, or both, via the infusion of low-surface-energy lubricants into rough superhydrophobic substrates. Although lubricant-based surfaces are promising candidates for antiscaling, lubricant drainage inhibits their utilization. Here, we develop methodologies to deposit slippery omniphobic covalently attached liquids (SOCAL) on arbitrary substrates. Similar to lubricant-based surfaces, SOCAL has ultralow roughness and surface energy, enabling low nucleation rates and eliminating the need to replenish the lubricant. To enable SOCAL coating on metals, we investigated the surface chemistry required to ensure high-quality functionalization as measured by ultralow contact angle hysteresis (<3°). Using a multilayer deposition approach, we first electrophoretically deposit (EPD) silicon dioxide (SiO 2 ) as an intermediate layer between the metallic substrate and SOCAL. The necessity of EPD SiO 2 is to smooth (<10 nm roughness) as well as to enable the proper surface chemistry for SOCAL bonding. To characterize antiscaling performance, we utilized calcium sulfate (CaSO 4 ) scale tests, showing a 20× reduction in scale deposition rate than untreated metallic substrates. Descaling tests revealed that SOCAL dramatically decreases scale adhesion, resulting in rapid removal of scale buildup. Furthermore, our work not only demonstrates a robust methodology for depositing antiscaling SOCAL coatings on metals but also develops design guidelines for the creation of antifouling coatings for alternate applications such as biofouling and high-temperature coking.

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

Electrokinetic Analysis of Poorly Conductive Electrocatalytic Materials

While many factors can influence the activity of the electrochemical interface at atomic and molecular levels, the electron and ion transport have a big impact on the overall electrochemical performance. Here, we investigate how electrical resistance (conductivity) of the electrode affects the measured electrocatalytic activity using the hydrogen evolution reaction as a model reaction. We clearly demonstrate the effect of the poor electronic conductivity of MoS 2 on the electrochemical performance, as both values of the exchange current density as well as the Tafel slope depend on the level of utilization of the active material and the ohmic losses. A quantitative analysis using the composite electrode model is provided, showing the importance of the experimental conditions and good control of electrode/electrolyte system for the proper evaluation and comparison of electrocatalysts’ kinetic parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

In Situ Imaging Reveals Efficient Charge Separation in Monolayer MoS 2 –WS 2 Type-II Heterojunctions

Covalently bonded in-plane two-dimensional (2D) transition metal dichalcogenide (TMD) heterojunctions with atomically sharp interfaces hold great promise for photocatalytic applications in solar energy conversion and environmental remediation; however, their spatially resolved charge distribution and transport, particularly under operando conditions, remain poorly understood. Here, we employ photoscanning electrochemical microscopy (photo-SECM) to directly visualize photoinduced charge separation in monolayer MoS 2 –WS 2 in-plane heterojunctions. Spatial separation of photogenerated carriers is observed, with electrons accumulating in MoS 2 and holes in WS 2 , leading to strongly asymmetric interfacial kinetics: Fc + reduction proceeds rapidly on MoS 2 (0.6 cm s –1 ), whereas Fc oxidation on WS 2 is significantly slower (0.008 cm s –1 ). High-resolution surface photovoltage microscopy (SPVM) enables a quantitative comparison of charge-separation capacity across architectures. The in-plane MoS 2 –WS 2 heterojunction shows the largest photovoltage contrast (−35 mV in MoS 2 , 20 mV in WS 2 ), exceeding the vertical heterojunction (−18 mV in MoS 2 , 11 mV in WS 2 ) and the individual monolayers (−12 mV for MoS 2 , – 1 mV for WS 2 ), establishing the following trend: in-plane > vertical > monolayers. Ultraviolet photoelectron spectroscopy (UPS) indicates that this directional charge separation is driven by intrinsic type-II band alignment, while photoluminescence (PL) imaging shows that the interface acts as a recombination center that limits efficient carrier extraction. These results provide direct experimental evidence of type-II-driven charge separation in in-plane heterojunctions and offer critical insights for interface design in high-efficiency photocatalytic and optoelectronic systems.

electrical properties↗