Atomically Precise Surface and Interface Engineering via Atomic Layer Deposition to Enable High-Performance Materials, Detectors, and Instruments
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Anti?reflective coatings↗
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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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Heterojunctions in photovoltaic devices
Heterojunctions have interesting optical properties which make them attractive for solar cells. Several types of heterostructure solar cells have been investigated: heteroface, abrupt heterojunction, and graded-gap heterojunction solar cells. The primary advantage of heterostructure cells is the enhanced short-wavelength response although there is potential for low-cost cells with polycrystalline material. The improvement in solar-cell performance for heterojunctions depends upon the selection of semiconductors with useful energy gaps that are closely matched in lattice-spacing and thermal-expansion coefficients. The importance of the heterojunction interface and its dependence on material properties is discussed. Various fabrication methods are discussed and their application to the different types of heterostructures. Recent performance data for material systems representative of each type of heterostructure cell are discussed and considered in terms of maximum expected performance.
Feucht, D. L.↗
Fabrication of ceramic to metal graded structure for high temperature CSP receiver application using solid state additive manufacturing
The overarching goal of this project is to come up with an innovative joining solution for integration of SiC ceramic to structural materials such as stainless steels (SS)/Ni-base alloys, where intimate metallurgical bonding between SiC ceramic and the structural metallic alloy is demonstrated at the interface. Implementation of a simple, yet robust joining method would help in increasing the application space of SiC in a high-temperature CSP (concentrated solar power) plant, especially in the receiver section. This research goal has been achieved by creating a functionally graded material (FGM) interface between SiC and the selected structural material with the help of powder metallurgy (PM) approach and demonstrate intimate metallurgical bonding between monolithic RB-SiC and 316L stainless steel alloy blanks.
36 MATERIALS SCIENCE↗
Large bandgap observed on the surfaces of EuZn 2 As 2 single crystals
EuM 2 As 2 (M = Zn, Cd, In, Sn etc.) is an excellent material system for studying magnetism-tuned topological properties. However, discrepancies exist between experimental data and theoretical calculations regarding the bulk and surface bandgaps. In this work, cleaved EuZn 2 As 2 crystals are studied using scanning tunneling microscopy/spectroscopy and density functional theory calculations. Triangular-shaped defect-induced modifications in the local density of states help distinguish between Eu-terminated and AsZn-terminated surfaces. While large bandgaps (~1.5 eV at 77 K) are observed on both pristine surfaces, the bandgap size is found to be highly sensitive to local heterogeneity, tending to decrease. By combining experimental observations with theoretical simulations, we conclude that the reduced bandgap in heterogeneous regions arises from Zn vacancies and/or substitution by As atoms, both impacting greater in the Eu surface electronic properties than those in the AsZn surface. This demonstrates the intimate relationship between the electronic structure and magnetism in EuZn 2 As 2 .
interfaces↗
Controlling Deformation in Al/Ti: How Interface Roughness and Orientation Drive Bimetal Mechanics
The microstructural characteristics and morphology of interfaces in metals can be crucial in governing the initiation of plasticity and early deformation mechanisms under extreme conditions. During high-strain-rate deformation, these interfaces significantly affect dislocation nucleation, twinning, and other mechanisms that directly impact material strength and failure. Despite their importance, a substantial knowledge gap remains between the observed macroscopic material behavior and the underlying role of bimetal interfaces in plasticity initiation. Here, to address this gap, large-scale molecular dynamics simulations are performed on Al/Ti bimetal structures to examine the effect of interface characteristics on the onset of plasticity under uniaxial compression. Specifically, this study investigates how interface roughness (flat vs waveform interfaces) modifies the initiation of plastic events in the microstructure. Atomistic simulations indicate that interface roughness (a microscopic behavior) reduces the stress required for dislocation nucleation, thereby reducing the peak stress relative to a flat interface. For the square interface, the step height strongly influences plasticity initiation by setting the separation of locally flat regions. Varying the interface rotation relative to the loading direction (macroscopic behavior) reveals that the peak stress for both flat and waveform interfaces initially decreases and then increases with rotation, accompanied by a shift in dominant mechanisms—from Al twinning (flat) to interface sliding and Ti-dominated phase transformation and twinning at lower angles. The change in the stress-strain slope during initial compression reflects how rotation alters the resolved shear stress and activates different slip systems. Overall, the study provides valuable insights into the role of bimetal interfaces in controlling plasticity initiation and early deformation pathways for Al/Ti under extreme loading conditions.
36 MATERIALS SCIENCE↗
Thermal Response and Ablation Programs for TPS Sizing Computation
The computer programs developed at NASA Ames Research Center for TPS sizing computation have been applied to many NASA's space missions, such as Mars Pathfinder, StarDust, Mars 2001, DS-II, and Saturn Entry Probe. These computer programs include FIAT (Fully Implicit Ablation and Thermal Response Program, MAT (Multi-component Ablation Thermochemistry Program), TPSX (Thermal Protection Systems Expert & Material Properties Database), and TPSGui (Thermal Protection Systems Graphical User Interface). For most planetary missions, the aerothermodynamics and material response are strongly coupled; thus a closed loop iteration technique between the FIAT and CFD (Computational Fluid Dynamics) codes has been developed to obtain the high fidelity bench mark TPS sizing solution. The computer codes and predictive methods are presented and discussed in detail.
Chen, Y. K.↗
Submillimeter and far-infrared line observations of M17 SW - A clumpy molecular cloud penetrated by ultraviolet radiation
Millimeter, submillimeter, and far-IR spectroscopic observations of the M17 SW star formation region are reported. Strong forbidden C II 158 micron and CO J = 7 - 6 line emission arises in an H II region/molecular cloud interface of several pc thickness. Weaker forbidden C II emission appears to be extended over 15 pc throughout the molecular cloud. CO J = 14 - 13 and forbidden O I 145 micron spectra indicate high temperatures and densities for both molecular and atomic gas in the interface. The results require the molecular cloud near the interface to be clumpy or filamentary. The extended forbidden C II emission throughout the molecular cloud has a level around 20 times higher than expected from a single molecular cloud interface exposed to an ultraviolet radiation field typical of the solar neighborhood. The high gas temperature of molecular material in the UV-illuminated interface region suggests that CO self-shielding and heating of CO by photoelectrons are important.
Stutzki, J.↗
Designing and Developing Web-Based Administrative Tools for Program Management
The task assigned for this internship was to develop a new tool for tracking projects, their subsystems, the leads, backups, and other employees assigned to them, as well as all the relevant information related to the employee (WBS (time charge) codes, time distribution, certifications, and assignments). Currently, this data is tracked manually using a number of different spreadsheets and other tools simultaneously by a number of different people; some of these documents are then merged into one large document. This often leads to inconsistencies and loss in data due to human error. By simplifying the process of tracking this data and aggregating it into a single tool, it is possible to significantly decrease the potential for human error and time spent collecting and checking this information. II. Objective The main objective of this internship is to develop a web-based tool using Ruby on Rails to serve as a method of easily tracking projects, subsystems, and points of contact, along with employees, their assignments, time distribution, certifications, and contact information. Additionally, this tool must be capable of generating a number of different reports based on the data collected. It was important that this tool deliver all of this information using a readable and intuitive interface.
Material↗
Strategies for Superconducting Transmon Qubits with Millisecond T$_1$ Relaxation Time
Significant strides have been made in extending qubit lifetimes by mitigating lossy materials at various surfaces and interfaces of superconducting transmon qubits. We have recently demonstrated a five-fold improvement of T$_1$ energy relaxation time by encapsulating the Nb surface to prevent native oxide formation. To further extend qubit coherence to millisecond timescales and beyond, we are actively exploring novel strategies. Such strategies include substrate preparation, alternative materials as low loss platforms, novel non-oxide forming low loss capping layers, optimized qubit designs & qubit packaging, and optimized Josephson junction materials, processing, and design. Qubit relaxation time T$_1$ measurements will be reported with best T$_1$’s in excess of a millisecond. This material is based upon work supported by the U.S. Department of Energy, Office of Science, National Quantum Information Science Research Centers, Superconducting Quantum Materials and Systems Center (SQMS) under contract number DE-AC02-07CH11359.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Automation of the ICME Workflow Incorporating Material Digital Twins at Different Length Scales Within a Robust Information Management System
Recent successes in Integrated Computational Materials Engineering (ICME) have demonstrated the potential in designing ‘fit-for-purpose’ materials for a given application in a cost and time efficient manner. However, the material design process must contain a level of judicious automation in the material decision process; that is implementing some optimization algorithms to truly enable the benefits of ICME, particularly when considering materials at multiple length and time scales. Furthermore, the ability to effectively store developed material models, experimental data used for validation, and link models at multiple length and time scales must be implemented to ensure traceability across the material design process, such that the data gathered can be leveraged towards efficient material design. To enable such an optimization scheme a robust framework must exist: (1) that can capture changes made at a given length scale, (2) automatically propagate changes upstream to the highest scale, and (3) evaluate the material’s performance at the structural level. In this work, a developed framework for tracking material changes, automatically running the necessary simulations to determine the properties at the next highest scale, and saving each iteration of the design process to maintain the application’s digital thread is presented for polymer matrix composites (PMCs). The Automated Information Management Across Organizations and Scales (AIMAOS) program offers users an interactive graphical user interface (GUI) for defining constituent materials, building lamina and laminates, and applying effective laminate properties to finite element and composite optimization third party software. At each length scale, the necessary input files are automatically written, and subsequent analysis tools are called to solve for effective properties at the next scale, which are then read by the AIMAOS tool and displayed to the user. As changes are made to the material at lower length scales, information is automatically propagated upstream to higher length scales, and changes made are automatically tracked and versioned to maintain traceability during the design process. The AIMAOS tools serves as the first step in enabling optimized design of composites from the nano to the macroscale for a given application.
Brandon L Hearley↗
Direct Determination of 3C/4H Silicon Carbide Heterophase Interfaces by Electron Ptychography
Silicon carbide is a technologically relevant material that can exist in various structural polymorphs, each with its own electronic properties. Through the controlled growth of abrupt interfaces between the polymorphs, systems with emergent properties arise from differences in local bonding and stacking sequences. Determining the structure of these interfaces provides important insights into predicting and ultimately controlling their properties. Here, in this study, we use multislice electron ptychography (MEP) to qualitatively and quantitatively analyze interfaces between 3C and 4H silicon carbide in three dimensions. Two distinct interfaces are investigated: a coherent interface between $(1\bar{1}1)$ (3C) and $(0001)$ (4H) , and an incoherent interface between $(1\bar{1}2)$ (3C) and $(1\bar{1}00)$ (4H) . At the coherent interface, MEP enables direct quantification of a sharp boundary with an inclined step, whereas at the incoherent interface, local atomic displacements are determined along dislocation cores. By quantifying the spatial distribution and atomic-scale structure of these interfaces in three dimensions, this study provides insight into the complexity of silicon carbide heteropolytype interfaces, paving the way for theoretical modeling and the development of design rules to achieve desired properties.
heterophase interface↗
Demystifying In Situ Pyrolysis Chemistry for High-Performance Polyanionic Cathodes in Sodium-Ion Batteries
In this article, the carbon coating strategy has emerged as an indispensable approach to improve the conductivity of polyanionic cathodes. However, owing to the complex reaction process between precursors of carbon and cathode, establishing a unified screening principle for carbonaceous precursors remains a technical challenge. Herein, we reveal that carbonaceous precursor pyrolysis chemistry undeniably influences the formation process and performance of Na 3 V 2 (PO 4 ) 3 (NVP) cathodes from in situ insights. By investigating three types of carbonaceous precursors, it is found that O/H-containing functional groups can provide more bonding sites for cathode precursors and generate a reducing atmosphere by pyrolysis, which is beneficial to the formation of polyanionic materials and a uniform carbon coating layer. Conversely, excessive pyrolysis of functional groups leads to a significant amount of gas, which is detrimental to the compactness of the carbon layer. Furthermore, the substantial presence of residual heteroatoms diminishes graphitization. In this case, it is demonstrated that carbon dots (CDs) precursors with suitable functional groups can comprehensively enhance the Na+ migration rate, reversibility, and interface stability of the cathode material. As a result, the NVP/CDs cathode displays outstanding capacity retention, maintaining 92% after 10,000 cycles at a high rate of 50 C. Altogether, these findings provide a valuable benchmark for carbon source selection for polyanionic cathodes.
25 ENERGY STORAGE↗
Nanotechnology Infrared Optics for Astronomy Missions
We have used the "MicroStripes" code (Flomerics, Inc.) to perform full-, near- and far-field diffraction modeling of metal mesh performance on substrates. Our Miles Code software, which approximates the full calculation in a quick, gui-based window, is useful as an iterative device by adjusting the input parameters (index of refraction, thickness, etc.) to provide agreement with the full calculation. However, despite the somewhat extravagant claims by the MicroStripes manufacturer, this code is also not perfect because numerous free parameters must be set. Key among these, as identified in our earlier papers and proposal documents, is the high frequency (i.e., far IR) character of the real and imaginary parts of the index of refraction of the metal mesh, the high frequency character of the real and imaginary parts of the index of refraction of the substrate, and the character of the interface between the mesh and the substrate material, and in particular the suppression (or possible enhancement) of surface effects at the interface.
Frogel, Jay↗
Solidification Furnace for In Situ Observation of Bulk Transparent Systems and Image Analysis Methods
This paper aims to describe the experimental framework of the Directional Solidification Insert (DSI), installed onboard the International Space Station (ISS), dedicated to the in situ and real-time characterization of the dynamic selection of the solid-liquid interface morphology in bulk samples of transparent materials under diffusive growth conditions. The in situ observation of the solid-liquid interface is an invaluable tool for gaining knowledge on the time-evolution of the interface pattern because the initial morphological instability evolves nonlinearly and undergoes a reorganization process. The result of each experiment, characterized by the sample concentration, a thermal gradient and a pulling rate, is a large number of images. Interpretation of these images necessitates a robust identification of each cell/dendrite position and size during the entire solidification. Several image analysis methods have been developed to achieve this goal reliably despite varying contrast and noise levels, and are described in details. Typical solidification experiments are presented and the dynamics of the pattern formation are analyzed to illustrate the application of the image analysis methods.
Programming languages↗
The Anisotropic Adsorption of De Novo Allosteric Two‐Component Protein Fibers on Mica Surfaces
Protein adsorption at solid–liquid interfaces underlies many biomedical and materials applications, yet the mechanisms governing adsorption of proteins and their assemblies remain poorly understood. Here we investigate de novo–designed proteins that self-assemble into three fibrillar morphologies — small (S), large (L), and helical (H)—on muscovite mica. S-fibers are metastable, forming first but diminishing as L- and H-fibers develop and deposit. Adsorption of both fibers and monomers depends on fiber morphology and solvent environment, which is modulated by the substrate. The anisotropic surface features of the fiber types—long axis of S- and L-fibers and helical grooves of H-fibers—correlate with specific crystallographic directions on mica (001). S- and L-fibers align along the unique lattice axis, while the substrate-facing groove of H-fibers preferentially aligns along the remaining symmetry-related directions. Increasing potassium chloride (KCl) concentrations to molar levels alters adsorption, decreasing monomer coverage relative to fibers. These observations, interpreted through the effect of interfacial interface, indicate that ion-mediated modulation of hydration layers governs electrostatic interactions and alignment. This study reveals how coupling between protein topography, substrate crystallography, and hydration structure dictates selective adsorption and orientation of protein assemblies, offering insights for rational biomolecular material design.
AFM↗
The detrimental ratio ( ρ ): A critical metric complementing coulombic loss for long calendar-life silicon-based lithium-ion batteries
Silicon (Si) is a promising high-capacity anode in lithium-ion batteries but suffers from chronic chemical degradation and capacity fading during calendar aging, greatly hindering its automobile applications. Electrolyte engineering currently relies on conventional evaluation criteria of reducing coulombic consumption, which implicitly presume its equivalence to irreversible capacity loss and complicates battery development. Here, we introduce the detrimental ratio p to quantify the fraction of parasitic species that permanently degrades active material. This metric is independent and crucially complements total coulombic consumption for accurate performance evaluation. We systematically investigate multiple electrolyte formulations using high-precision leakage current measurements, open-circuit-voltage experiments, and post-mortem characterizations. Although some electrolytes exhibit similarly low coulombic consumption, they diverge significantly incapacity retention and p. Especially, dimethyl-carbonate-based localized-high concentration electrolyte can synergically achieve low coulombic consumption and detrimental ratio p during calendar aging, owing to its chemically inert and structurally resilient solidelectrolyte interface with minimal isolated Si material. By contrast, increasing fluoroethylene carbonate (FEC) additive content suppresses electrolyte breakdown but suffers aggravated chemical degradation of more LixSi isolation for irreversible capacity loss with arising p. This study critically reveals that the chemistry-characteristic detrimental ratio p establishes physically informed performance evaluation to pave the way for accelerating battery development.
Calendar aging↗
Adherence of sputtered titanium carbides
The study searches for interface treatment that would increase the adhesion of TiC coating to nickel- and titanium-base alloys. Rene 41 (19 wt percent Cr, 11 wt percent Mo, 3 wt percent Ti, balance Ni) and Ti-6Al-4V (6 wt percent Al, 4 wt percent V, balance Ti) are considered. Adhesion of the coatings is evaluated in pin-and disk friction tests. The coatings and interface regions are examined by X-ray photoelectron spectroscopy. Results suggest that sputtered refractory compound coatings adhere best when a mixed compound of coating and substrate metals is formed in the interfacial region. The most effective type of refractory compound interface appears to depend on both substrate and coating material. A combination of metallic interlayer deposition and mixed compound interface formation may be more effective for some substrate coating combinations than either alone.
Brainard, W. A.↗
Ballistic-Electron-Emission Microscopy Techniques for Nanometer-scale Characterization of Interfaces
Semiconductor interface properties are among the most important phenomena in materials science and technology. The study of metal/semiconductor Schottky barrier interfaces has been the primary focus of a large research and development community for decades. Throughout the long history of interface investigation, the study of interface defect electronic properties have been seriously hindered by the fundamental experimental difficulty of probing subsurface structures. A new method, Ballistic-Electron-Emission Microscopy (BEEM), has been developed which not only enables spectroscopic probing of subsurface interface properties, but also, provides nanometer-resolution imaging capabilities. BEEM employs Scanning Tunneling Microscopy (STM) and a unique spatially localized ballistic electron spectroscopy method...
Bell, L. D.↗