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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Reduced recombination via tunable surface fields in perovskite thin films

Here, the ability to reduce energy loss at semiconductor surfaces through passivation or surface field engineering is an essential step in the manufacturing of efficient photovoltaic (PV) and optoelectronic devices. Similarly, surface modification of emerging halide perovskites with quasi-two-dimensional (2D) heterostructures is now ubiquitous to achieve PV power conversion efficiencies (PCEs) >25%, yet a fundamental understanding to how these treatments function is still generally lacking. Here we use a unique combination of depth-sensitive nanoscale characterization techniques to uncover a tunable passivation strategy and mechanism found in perovskite PV devices that were the first to reach the >25% PCE milestone. Namely, treatment with hexylammonium bromide leads to the simultaneous formation of an iodide-rich 2D layer along with a Br halide gradient that extends from defective surfaces and grain boundaries into the bulk three-dimensional (3D) layer. This interface can be optimized to extend the charge carrier lifetime to record values >30 μs and to reduce interfacial recombination velocities to values as low as <7 cm s −1 .

Devices for energy harvesting↗
DOE OSTI2024

Charge Transfer in 2D Halide Perovskites and 2D/3D Heterostructures

Halide perovskites have emerged as a versatile class of materials, with applications spanning photovoltaics, light-emitting diodes, transistors, and photodetectors. The introduction of semiconducting ligands to form two-dimensional (2D) perovskites on the surface of three-dimensional (3D) perovskites in perovskite solar cells has been shown to enhance the performance and stability. To improve the interface properties between the 3D perovskite layer and charge carrier transport layers, understanding the charge transfer (CT) process in 2D perovskites is crucial. In this Perspective, we address common terminological inaccuracies in energy level descriptions, delineate methods for energy alignment characterization, and present practical instances of CT in 2D perovskite-incorporated solar cells. Furthermore, we emphasize the significance of precise terminology, appropriate measurement techniques, and rational design of 2D ligands to harness the full potential of 2D perovskites in optoelectronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Designing Antifouling and Antimicrobial Interfaces: Structural Characterization using CryoEM, Automated Microscopy, and AI Image Segmentation

The design of functionalized surfaces for interactions with biological systems is critical across sectors such as healthcare, energy, and agriculture. Tailoring materials for specific applications, such as antifouling and antimicrobial surfaces, demands a comprehensive understanding of topology and chemistry across multiple length and time scales on both biological and materials systems. This work presents the development and characterization of nanostructured surfaces with controlled topographies and chemistries that enhance bacterial membrane disruption, reduce biofilm formation, and improve antimicrobial and antifouling capabilities. Two specific use cases will be presented - the use of cellulose nanocrystals (CNCs) for bacterial growth inhibition and the development of antifouling surfaces to prevent protein and bacterial adsorption [1-4]. By leveraging large language models (LLMs) for image segmentation and training [5], we enable automated analysis of terabyte-scale cryogenic electron microscopy (cryoEM) datasets. This analysis provides statistical insights into the biotic/abiotic interface and facilitates automated electron microscopy experiments to mitigate time and dose. The integration of cryogenic electron tomography (cryoET) and cryogenic focused ion beam (cryoFIB) milling enables high-resolution, near-native-state imaging and 3D reconstructions of bio/material interfaces [6]. Orthogonal characterization techniques and computational modeling further enhances our understanding, offering a robust platform for the design and optimization of next-generation functional surfaces [7].

Williams, Alexis [ORNL] (ORCID:0000000252835822)↗
DOE OSTI2025

Sequential multidimensional heteroepitaxy of chalcogen-sharing 3D ZnSe and 2D MoSe 2 with quasi van der Waals interface engineering

Two-dimensional (2D) materials are emerging as a promising platform for epitaxial growth, largely free from the constraints of lattice constant and thermal expansion coefficient mismatches. Among them, transition metal dichalcogenides (TMDs), known for their superior electrical properties, are ideal for ultrathin semiconductor applications. Their unique epitaxial characteristics enable seamless integration with 3D materials, facilitating the development of gate stacks and heterojunction devices. In this regard, developing a process for growing high-quality 3D epitaxial materials before and after the growth of 2D TMDs and understanding the 2D/3D interface are crucial. This study demonstrates the sequential growth of fully epitaxial ZnSe/MoSe 2 /ZnSe heterostructures using metal-organic chemical vapor deposition. ZnSe and MoSe 2 , sharing chalcogen elements, enable large-area quasi van der Waals epitaxy with sharp interfaces without intermediate phase. Multiscale analysis involving transmission electron microscopy and density functional theory calculation reveals lattice commensurability, van der Waals gaps, termination, and interfacial reconstruction. Understanding these interactions is crucial for advancing multidimensional integration of 2D and 3D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cation Migration in Physically Paired 2D and 3D Lead Halide Perovskite Films

2D/3D interfaces provide long-term stability for the operation of metal halide perovskite solar cells. However, the cation migration under heat and light can disturb the interface and create a graded cation interface. This study has now probed the cation migration by physically pairing X 2 PbI 4 (X = butylammonium BA, oleylammonium OA, or phenethylammonium PEA) 2D film and (CH 3 NH 3 , MA)PbI 3 3D film at different temperatures and recording changes in the absorption and emission spectra. The migration of the methyl ammonium cation toward the 2D film slowly transforms the n = 1 layered phase into n = 2 and 3 layered phases. The 3D film, on the other hand, exhibits relatively small changes, as the inclusion of spacer cation has little effect on its phase. The apparent activation energy determined from the temperature-dependent cation migration kinetics (E a = 29– 50 kJ mol –1 ) indicates alkyl ammonium cations such as butyl ammonium migrate more readily into the 3D layer than aromatic cations such as PEA. As a result, the ease of migration of spacer cations between physically paired films suggests that the varied composition at the interface should be considered while evaluating the effectiveness of the 2D/3D design strategy for improving the performance of perovskite solar cells.

2D/3D perovskite↗
DOE OSTI2021

Shear wave generation by mode conversion in picosecond ultrasonics: Impact of grain orientation and material properties

Abstract Picosecond ultrasonics has seen wide application in the investigation of interfaces in semiconductors and 3D imaging in biological systems. Shear ultrasonic waves are important for elastic constant and grain orientation measurement in ceramic materials. In this study, we investigate the impact of grain orientation and material's elastic properties on the generation efficiency of shear waves by mode conversion at a transducer thin film/substrate interface. The solution of acoustic wave equations suggests that crystal grain orientation has a strong impact on the generated shear wave amplitude. This dependence is found to be closely related to the magnitude of longitudinal component of wave displacements. The applicability of analytical model is validated by the experimental results from time‐domain Brillouin scattering. Moreover, material properties determine acoustic wave amplitudes based on the acoustic mismatch model and, particularly, large elastic anisotropy defined by Zener ratio favors strong shear waves. In the light of this analysis, several recommendations on suitable grain orientations and film materials are made to facilitate shear wave detection.

Wang, Yuzhou↗
DOE OSTI2023

Non-Linear Optics at Twist Interfaces in h-BN/SiC Heterostructures

Understanding the emergent electronic structure in twisted atomically thin layers has led to the exciting field of twistronics. However, practical applications of such systems are challenging since the specific angular correlations between the layers must be precisely controlled and the layers have to be single crystalline with uniform atomic ordering. Here, in this work, an alternative, simple, and scalable approach is suggested, where nanocrystalline two-dimensional (2D) film on 3D substrates yields twisted-interface-dependent properties. Ultrawide-bandgap hexagonal boron nitride (h-BN) thin films are directly grown on high in-plane lattice mismatched wide-bandgap silicon carbide (4H-SiC) substrates to explore the twist-dependent structure-property correlations. Concurrently, nanocrystalline h-BN thin film shows strong non-linear second-harmonic generation and ultra-low cross-plane thermal conductivity at room temperature, which are attributed to the twisted domain edges between van der Waals stacked nanocrystals with random in-plane orientations. First-principles calculations based on time-dependent density functional theory manifest strong even-order optical nonlinearity in twisted h-BN layers. This work unveils that directly deposited 2D nanocrystalline thin film on 3D substrates could provide easily accessible twist-interfaces, therefore enabling a simple and scalable approach to utilize the 2D-twistronics integrated in 3D material devices for next-generation nanotechnology.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Investigating Application of LiDAR for Nuclear Power Plants

Many evaluation, assessment, and modeling tasks at nuclear power plants require spatial in-formation; this often requires physical visits to locations within the facility because the 2D or 3D schematics and current models do not contain enough detail or do not capture as-built and real-world conditions. These visits require extensive manual labor for not only the requesting party, but also support groups, such as security. Light Detection and Ranging (LiDAR) mapping is trying to solve that problem by providing very detailed 3D models for low costs. However, the use of these models can be very limited because either component reference information is missing and too costly to add or there is no way to extract specific spatial data needed for other tools. This report outlines two main efforts. First, to reduce the effort of “Tagging” data in large 3D models, a general Application Programming Interface (API) was developed to import a variety of existing plant database information into a 3D-visualization engine. Filters allow the user to have only zone-specific items listed; then, they can simply click and assign the information to a specific spot or component in the 3D model. The second part of the work is the development of an interface for importing pieces from the3D-LiDAR model into other systems needed for modeling and simulation, outlined around fire modeling. This interface allows for the retrieval of item location and boundaries, enabling the auto generation of models for varying tools.

3D Modelling↗
DOE OSTI2020

Design and Evaluation of a Tethered, Open Port Sampling Interface for Liquid Extraction-Mass Spectrometry Chemical Analysis

Presented in this work is a tethered, liquid-extraction-sampling interface designed for the mass spectrometric surface sampling/analysis of 3D objects. The tethered, open port sampling interface (TOPSI) incorporates a vacuum line between the sampling probe and ionization source, which enables the ability for an extended, tethered sample transfer line. Herein, several designs of the hand-held TOPSI are presented and evaluated on the basis of the analytical metrics of analyte transport time, peak width, and analyte sensitivity. The best analytical metrics were obtained with capillary flow resistances arranged in a particular order and the vacuum region set at 6.2 kPa. This TOPSI design incorporated a transfer capillary 1 m in length, while retaining a fast analyte transport time (12 s), short signal peak width (5 s baseline-to-baseline), and high analyte signal at 90% of that obtained with a regular open port sampling interface (OPSI). The hand-held TOPSI was demonstrated for the characterization of extracted small molecules and metabolites from the surface of mint and rosemary leaves.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

System and method for scalable optical interconnect for quantum computing

The present disclosure relates to an interconnect system for interfacing an electronic subsystem to a qubit package, wherein the qubit package has a plurality of independent qubits. The system makes use of an optical fiber cable having a plurality of optical fibers, which is interfaced to the electronic subsystem. A 3D optical structure is used which has a plurality of internal waveguides, and which is configured to interface the optical fiber cable to the qubit package. The 3D optical structure further has at least one subsystem for using the plurality of waveguides to receive signals of a first type from at least one of the qubits package or the optical fiber cable, to convert the signals from the first type to a second type, and to transmit the signals in the second type to the other one of the fiber optic cable or the qubit package.

Patra, Susant K.↗
DOE OSTI2024

Diffusion-Limited Kinetics in Reactive Systems

A proper representation of chemical kinetics is vital to understanding, modeling, and optimizing many important chemical processes. In liquid and surface phases, where diffusion is slow, the rate at which the reactants diffuse together limits the overall rate of many elementary reactions. Commonly, the textbook Smoluchowski theory is utilized to estimate effective rate coefficients in the liquid phase. On surfaces, modelers commonly resort to much more complex and expensive Kinetic Monte Carlo (KMC) simulations. Here, in this study, we extend the Smoluchowski model to allow the diffusing species to undergo chemical reactions and derive analytical formulas for the diffusion-limited rate coefficients for 3D, 2D, and 2D/3D interface cases. With these equations, we are able to demonstrate that when species react faster than they diffuse they can react orders of magnitude faster than predicted by Smoluchowski theory, through what we term “the reactive transport effect”. We validate the derived steady-state equations against particle Monte Carlo (PMC) simulations, KMC simulations, and non-steady-state solutions. Furthermore, using PMC and KMC simulations, we propose corrections that agree with all limits and the computed data for the 2D and 2D/3D interface steady-state equations, accounting for unique limitations in the associated derived equations. Additionally, we derive equations to handle couplings between diffusion-limited rate coefficients in reaction networks. We believe these equations should make it possible to run much more accurate mean-field simulations of liquids, surfaces, and liquid–surface interfaces accounting for diffusion limitations and the reactive transport effect.

Johnson, Matthew Sean↗
DOE OSTI2023

Splitting interfaces in 4d $ \mathcal{N} $ = 4 SYM

We discuss entanglement entropies in 4d interface CFTs based on 4d $ \mathcal{N} $ = 4 SYM coupled to 3d $ \mathcal{N}$ = 4 degrees of freedom localized on an interface. Focusing on the entanglement between the two half spaces to either side of the interface, we show that applying the Ryu-Takayanagi prescription in general leads to multiple natural entangle- ment entropies. We interpret the different entropies as corresponding to different ways of assigning the 3d degrees of freedom localized on the interface to the two half spaces. We contrast these findings with recent discussions of universal relations for entanglement entropies in 2d interface CFTs and formulate generalized relations for 4d interface CFTs which incorporate our results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Synchrotron experiment and simulation studies of magnesium-steel interface manufactured by impact welding

The effective weight reduction in the automotive industry by the wide adoption of lightweight magnesium (Mg) alloys demands high-quality joint between magnesium alloys and massively-used steels in order to wring the excess weight with strength and safety assurance. However, Mg-steel joint is difficult to achieve because there is no mutual solubility between magnesium and steel and huge disparity in physical properties. An impact-based welding method recently showed successful Mg-steel joining. In this work, the characteristics of Mg-steel interface joined by the impact welding method were investigated. Synchrotron high-energy X-ray computed tomography and diffraction were applied to characterize the microstructure across Mg-steel interface. Results revealed a deposit layer formed at the joint interface where Fe-rich particles spread deep into the Mg matrix. High-resolution 3D morphology of Mg-steel interface demonstrated the trapped pores and cracks inside the deposit layer. Finally, the formation of the deposit layer and the void/cracking evolution were analyzed by using finite element models. These findings provide insights into the immiscible Mg-steel joining process.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Performance Evaluation of Augmented Teleoperation of Contact Manipulation Tasks

At Argonne National Laboratory, an enhanced telerobotic concept has been suggested by providing augmented virtual fixtures for precise and dexterous manipulation. The proposed technology incorporated a human-robot interface that can assist personnel on the processes of Deactivation and Decommissioning in sites of high radiation. It has been implemented on a dual-arm robot system, known as Baxter, by integrating the Robotic Operating System (ROS) with 3D sensors and visual-haptic operator interface. However, what remained before its practical utilization is the capability for precisely placing the virtual fixtures. To this end, the objectives involved camera calibration, which required hardware fabrication and setup, as well as modification and implementation of ROS. The goal of this Research and Development is to develop an augmented-reality- based operator interface for human-inclusive, intelligent, and autonomous robotic system for the Deactivation and Decommissioning (D and D) of radioactive sites. The objectives are to develop: Collaborative Robot; Multi-modal Mixed-Reality Human-Robot Interface; Intelligent and Autonomous Behaviors. In order to achieve this, Baxter's Head-Kinect camera and Left-Hand camera need to be calibrated to overlap the real environment with the simulated environment. Camera calibration, which is crucial for precisely placing the virtual fixtures, was successful after running the simulations. The real and simulated environments overlapped, permitting the utilization of augmented teleoperation and the dexterous manipulation of Baxter for D and D applications in nuclear sites. Future steps: Performance evaluation of augmented teleoperation of contact manipulation tasks: Multiple-Camera 3D Reconstruction and Automation. Oculus Interface: Augmented reality and machine learning for enhanced telerobotic operation (Augmented Tele-autonomy): Machine-learning techniques for complex and flexible autonomous robotic behaviors. Interactive remote operation of robotic systems. Mesh cutting with simulation and real robot.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

An implicit, sharp numerical treatment of viscous terms at arbitrarily shaped liquid-gas interfaces in evaporative flows

We report a novel methodology for accurate treatment of viscous terms in evaporation problems. The proposed scheme is an extension of the sharp viscous treatment of Kang et al. (2000) [7] to 3D phase change problems. To ensure accuracy and grid converging solutions, a new implicit approach to computing viscous fluxes across the phase interfaces is proposed, which was previously unavailable in fixed grid numerical schemes. Analytical relations were derived for the jump in velocity gradients across the 2D and 3D phase interfaces, an important constituent of the proposed scheme. The relations show a non-vanishing jump in the tangential gradients across the phase interface that are associated with evaporative flux and interfacial curvature. The proposed methodology demonstrated first order accuracy in canonical test cases. It is general and applicable to arbitrarily oriented interfaces, and can be readily implemented in existing evaporation flow solvers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

From Obsolete to Optimal (ATR Demineralized Water System)

My project was migrating a Human-Machine Interface (HMI) and Programmable Logic Controller (PLC) program from legacy software to a modern platform, enhancing operational efficiency and eliminating unsupported, obsolete equipment. Initially, I used a migration tool to transfer the programs to the new software, then manually updated variables to align with the new PLC. I optimized the PLC code by leveraging new scaling features in the I/O cards, removing over 45 obsolete rungs, and enhancing clarity with functional tag aliases. Next, I modernized the HMI's visuals with an updated color scheme and 3D buttons. I developed multiple interface versions iteratively refining them based on operator feedback. I also designed and created a dedicated "Rounds" screen incorporating insights from a previous intern’s project to streamline daily rounds. To improve clarity, consistency, and efficiency I redesigned the entire interface. Adding visual indicators to enhance operational awareness: red is used for values outside normal specifications, green for normal operating modes, yellow for manual mode, and grey for offline units. Additionally, I added a dynamic visual representation of tank levels, creating PLC logic to show the level in inches as well as inches and feet. I then incorporated a navigation sidebar to facilitate efficient screen transitions. Risk of human error was mitigated by defining narrow input ranges for tank level shutoff and password protecting setpoint changes. I also fixed issues with datatypes that caused inaccuracies in the original code. Overall, this comprehensive upgrade significantly enhanced the HMI's functionality, user experience, and operational reliability.

47 - OTHER INSTRUMENTATION↗
DOE OSTI2023

Hardness Measurements and Interface Behavior of SiC-B 4 C-Si Multiple Phase Particulate Composites Made with Melt Infiltration and Additive Manufacturing

Reaction-bonded SiC-B 4 C-Si ceramic composites were binder jet 3D-printed and subsequently pressureless-melt-infiltrated with molten Si. The addition of B 4 C aided the Si infiltration to produce a highly dense composite. The microstructures and phases of these composites were examined. The measured hardness values of each constituent with Vickers and nanoindentation matched the bulk values, and the macro-hardness values with Knoop and spherical indentation represented the bulk, composite hardness values of all three phases together, which was close to a rule of mixtures value. For particulate-based composites, this is a significant finding. The interfacial bonds of SiC and Si were imaged using scanning transmission electron microscopy to view intimacy, whereas the crack propagation was examined with carefully placed indents. This work demonstrated that pressureless melt infiltration with a reactive particle provides a method to shape non-wetting reaction-bonded ceramic composites with limited shrinkage and high density and provides insights into the mechanical behavior with numerous indentation techniques.

36 MATERIALS SCIENCE↗