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At least 595 records · Page 33

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NASA NTRSDate not supplied

Influence of Microstructural Features on Austenite-Martensite Interfaces in NiTi Shape Memory Alloys

Shape memory alloys (SMAs) exhibit several unique thermomechanical properties due to a reversible martensitic phase transformation. A key aspect of this transformation is the austenite-martensite interface. Here we present a molecular dynamics (MD) simulation methodology to study the atomic-scale features of austenite-martensite interface migration under near-equilibrium conditions. In single crystals, the interfaces migrate rapidly with only a small thermodynamic driving force. In polycrystals, however, interface migration is significantly impeded due to the change in orientation relationship at grain boundaries and the stored elastic energy resulting from microstructural constraints. This behavior can be linked to several mechanisms associated with transformation width and hysteresis in SMAs, properties of great importance for applications involving actuation. Additionally, we will present preliminary MD simulation results on the influence of precipitates on the formation and migration of austenite-martensite interfaces.

Gabriel Plummer↗

NASA NTRSDate not supplied

Influence of Microstructural Features on Austenite-Martensite Interfaces in NiTi Shape Memory Alloys

Gabriel Plummer↗

DOE OSTI2024

In Situ Characterization of Interface Evolution in Argyrodite‐Based All‐Solid‐State Li Batteries

Interfacial stability is one of the critical challenges in all-solid-state Li metal batteries. Multiple processes such as solid electrolyte (SE) decomposition and lithium dendrite growth take place at the solid interfaces during cycling, leading to the overall cell failure. To deconvolute these complex processes, in situ characterization is of paramount importance to elucidate the interfacial evolution on the SE upon Li plating/stripping. Herein, an all-solid-state asymmetric in situ cell is developed that allows the direct visualization of the highly localized Li plating/stripping processes under the optical microscope. Moreover, this cell configuration enables reliable post-mortem chemical and morphological analysis of the intact SE/Li interface. Using combined scanning electron microscopy and energy-dispersive X-ray spectroscopy, the study reveals that the evolution of the Li argyrodite interface is strongly influenced by the current density, particularly in terms of chemical distribution and Li plating morphology. More specifically, the solid interface is LiCl-rich with the formation of Li cubes at low current densities, while high currents result in more uniform elemental distribution and filament morphology. These findings elucidate the dynamic evolution mechanism at solid interfaces and offer valuable guidance for developing stable solid interfaces in all-solid-state Li metal batteries.

Huang, Di↗

NASA NTRS1977

On the launch vehicle payload interface response

A method has been developed by which an estimate of the launch vehicle/payload interface response is derived from the interface responses obtained from missions with the identical launch vehicle but different payloads. This method requires knowledge of the launch vehicle eigenvalues, interface modal displacements, and the dynamic characteristics of the payloads. No other launch vehicle information is required. The organization responsible for the payload is able to perform loads and responses analysis resulting from a payload change without interfacing with the launch vehicle organization.

Chen, J. C.↗

DOE OSTI2020

In situ , in vivo , and in operando imaging and spectroscopy of liquids using microfluidics in vacuum

This review offers a succinct overview of the development of a vacuum-compatible microfluidic reactor system for analysis at the liquid vacuum interface (SALVI), and its diverse applications in in situ, in vivo, and in operando imaging of liquid surfaces as well as the air-liquid (a-l), liquid-liquid (l-l), and solid-liquid (s-l) interfaces in the past decade. SALVI is one of the first microfluidics-based reactors that has enabled direct analysis of volatile liquids in vacuum surface tools such as scanning electron microscopy (SEM) and time-of-flight secondary ion mass spectrometry (ToF-SIMS). Its integration into ambient and vacuum spectroscopy and microscopy is illustrated. Several applications are highlighted including (1) imaging nanoparticles in liquid using in situ SEM; (2) mapping the evolving l-l interface using in situ x-ray absorption spectroscopy and ToF-SIMS; (3) following complex a-l interfacial oxidation reaction products using in situ ToF-SIMS; (4) capturing biological interfaces of cells and microbes via in vivo multimodal and correlative imaging; and (5) monitoring the dynamic solid electrode and liquid electrolyte interface using in operando molecular imaging. Finally, outlook and recommendations are presented. Besides showing the holistic information volume obtained by real-time multiplexed imaging, this review intends to convey the importance of tool development in revolutionizing surface and interface analysis using vacuum platforms previously limited to solid surfaces. Microfluidics is manifested to be not limited to ambient conditions in many examples in this review. Moreover, fundamental interfacial phenomena underpinning mass and charge transfer can now be pursued in real time via innovated chemical imaging and spectroscopy.

42 ENGINEERING↗

DOE OSTI2024

Shock-induced twinning/detwinning and spall failure in Cu–Ta nanolaminates at atomic scales

Here, this study provides new insights into the role of interfaces on the deformation and failure mechanisms in shock-loaded Cu–Ta–Cu trilayer system. The thickness of the Ta layer, piston velocities, and shock pulse durations were varied to explore the impact of impedance mismatch and loading conditions on spallation behavior and twin formation. It was found that the interfaces play a crucial role in the dynamic response of these multilayered systems since secondary reflection waves generated at the interfaces significantly affected the peak stress and pressure profiles, influencing void nucleation and failure modes. In the trilayer systems, failure predominantly occurred at interfaces and within the Ta layer, with void nucleation sites and twinning behavior being markedly different compared to single-crystal Cu and Ta. Increasing the Ta layer thickness modified the wave interactions, leading to different failure locations. Higher piston velocities were associated with increased spall strength by enhancing wave interactions and void formation, particularly at the interfaces and within the Ta layer, under specific configurations. Additionally, shorter shock pulse durations facilitated earlier initiation of the release fan, reducing twin formation and altering the failure dynamics by accelerating twin annihilation and pressure release.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Theory of capillary tension and interfacial dynamics of motility-induced phases

The statistical mechanics of equilibrium interfaces has been well-established for over a half century. In the past decade, a wealth of observations have made increasingly clear that a new perspective is required to describe interfaces arbitrarily far from equilibrium. In this work, beginning from microscopic particle dynamics that break time-reversal symmetry, we derive the linear interfacial dynamics of coexisting motility-induced phases. Doing so allows us to identify the athermal energy scale that excites interfacial fluctuations and the nonequilibrium surface tension that resists these excitations. Our theory identifies that, in contrast to equilibrium fluids, this active surface tension contains contributions arising from nonconservative forces which act to suppress interfacial fluctuations and, crucially, is distinct from the mechanical surface tension of Kirkwood and Buff. Here we find that the interfacial stiffness scales linearly with the intrinsic persistence length of the constituent active particle trajectories, in agreement with simulation data. We demonstrate that at wavelengths much larger than the persistence length, the interface obeys surface-area minimizing Boltzmann statistics with our derived nonequilibrium interfacial stiffness playing a role identical to that of equilibrium systems.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Electrochemical Imaging of Interfaces in Energy Storage via Scanning Probe Methods: Techniques, Applications, and Prospects

Developing a deeper understanding of dynamic chemical, electronic, and morphological changes at interfaces is key to solving practical issues in electrochemical energy storage systems (EESSs). To unravel this complexity, an assortment of tools with distinct capabilities and spatiotemporal resolutions have been used to creatively visualize interfacial processes as they occur. This review highlights how electrochemical scanning probe techniques (ESPTs) such as electrochemical atomic force microscopy, scanning electrochemical microscopy, scanning ion conductance microscopy, and scanning electrochemical cell microscopy are uniquely positioned to address these challenges in EESSs. We describe the operating principles of ESPTs, focusing on the inspection of interfacial structure and chemical processes involved in Li-ion batteries and beyond. We discuss current examples, performance limitations, and complementary ESPTs. Finally, we discuss prospects for imaging improvements and deep learning for automation. We foresee that ESPTs will play an enabling role in advancing EESSs as we transition to renewable energies.

25 ENERGY STORAGE↗

DOE OSTI2025

Spatially resolved charge-transfer kinetics at the quantum dot–microbe interface using fluorescence lifetime imaging microscopy

Integrating the optoelectronic properties of quantum dots (QDs) with biological enzymatic systems to form microbe-semiconductor biohybrids offers promising prospects for both solar-to-chemical conversion and light-modulated biochemical processes. Developing these nano–bio hybrid systems necessitates a deep understanding of charge-transfer dynamics at the nano–bio interface. Photoexcited carrier transfer from QDs to microbes is driven by complex interactions, with emerging insights into the relevant thermodynamic and kinetic factors. The heterogeneities of both microbes and QD ensembles pose significant challenges in mechanistic understanding, which is critical for designing advanced nano–bio hybrids. We used fluorescence lifetime imaging microscopy to analyze charge transfer between a CdSe QD film andShewanella oneidensismicrobes. We correlated the spatiotemporal fluorescence data with an analytical model. Our analysis revealed two distinct distributions of QD de-excitation pathways. The characteristics of these distributions: 1) a faster transfer rate ( k ¯ E T 1 = 1.5 10 9 s - 1 ), with a lower acceptor number ( N ¯ a 1 = 0.03 ) and 2) a slower transfer rate ( k ¯ E T 2 = 4.1 10 8 s - 1 ) with a higher acceptor number ( N ¯ a 2 = 0.18 ). We assign these distributions to the indirect and direct electron transfer mechanisms, respectively. Our findings demonstrate how spectroscopic imaging can uncover fundamental electron transfer mechanisms at complex interfaces, offering valuable design principles for future nano–bio hybrids.

Science & Technology - Other Topics↗

NASA NTRS1999

Intelligent Command and Control Systems for Satellite Ground Operations

This grant, Intelligent Command and Control Systems for Satellite Ground Operations, funded by NASA Goddard Space Flight Center, has spanned almost a decade. During this time, it has supported a broad range of research addressing the changing needs of NASA operations. It is important to note that many of NASA's evolving needs, for example, use of automation to drastically reduce (e.g., 70%) operations costs, are similar requirements in both government and private sectors. Initially the research addressed the appropriate use of emerging and inexpensive computational technologies, such as X Windows, graphics, and color, together with COTS (commercial-off-the-shelf) hardware and software such as standard Unix workstations to re-engineer satellite operations centers. The first phase of research supported by this grant explored the development of principled design methodologies to make effective use of emerging and inexpensive technologies. The ultimate performance measures for new designs were whether or not they increased system effectiveness while decreasing costs. GT-MOCA (The Georgia Tech Mission Operations Cooperative Associate) and GT-VITA (Georgia Tech Visual and Inspectable Tutor and Assistant), whose latter stages were supported by this research, explored model-based design of collaborative operations teams and the design of intelligent tutoring systems, respectively. Implemented in proof-of-concept form for satellite operations, empirical evaluations of both, using satellite operators for the former and personnel involved in satellite control operations for the latter, demonstrated unequivocally the feasibility and effectiveness of the proposed modeling and design strategy underlying both research efforts. The proof-of-concept implementation of GT-MOCA showed that the methodology could specify software requirements that enabled a human-computer operations team to perform without any significant performance differences from the standard two-person satellite operations team. GT-VITA, using the same underlying methodology, the operator function model (OFM), and its computational implementation, OFMspert, successfully taught satellite control knowledge required by flight operations team members. The tutor structured knowledge in three ways: declarative knowledge (e.g., What is this? What does it do?), procedural knowledge, and operational skill. Operational skill is essential in real-time operations. It combines the two former knowledge types, assisting a student to use them effectively in a dynamic, multi-tasking, real-time operations environment. A high-fidelity simulator of the operator interface to the ground control system, including an almost full replication of both the human-computer interface and human interaction with the dynamic system, was used in the GT-MOCA and GT-VITA evaluations. The GT-VITA empirical evaluation, conducted with a range of'novices' that included GSFC operations management, GSFC operations software developers, and new flight operations team members, demonstrated that GT-VITA effectively taught a wide range of knowledge in a succinct and engaging manner.

Mitchell, Christine M.↗

DOE OSTI2022

Origin of layered perovskite device efficiencies revealed by multidimensional time-of-flight spectroscopy

Mixtures of layered perovskite quantum wells with different sizes form prototypical light-harvesting antenna structures in solution-processed films. Gradients in the bandgaps and energy levels are established by concentrating the smallest and largest quantum wells near opposing electrodes in photovoltaic devices. Whereas short-range energy and charge carrier funneling behaviors have been observed in layered perovskites, our recent work suggests that such light-harvesting processes do not assist long-range charge transport due to carrier trapping at interfaces between quantum wells and interstitial organic spacer molecules. Here, we apply a two-pulse time-of-flight technique to a family of layered perovskite systems to explore the effects that interstitial organic molecules have on charge carrier dynamics. In these experiments, the first laser pulse initiates carrier drift within the active layer of a photovoltaic device, whereas the second pulse probes the transient concentrations of photoexcited carriers as they approach the electrodes. The instantaneous drift velocities determined with this method suggest that the rates of trap-induced carrier deceleration increase with the concentrations of organic spacer cations. Overall, our experimental results and model calculations suggest that the layered perovskite device efficiencies primarily reflect the dynamics of carrier trapping at interfaces between quantum wells and interstitial organic phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2006

Gesture-Controlled Interfaces for Self-Service Machines

Gesture-controlled interfaces are software- driven systems that facilitate device control by translating visual hand and body signals into commands. Such interfaces could be especially attractive for controlling self-service machines (SSMs) for example, public information kiosks, ticket dispensers, gasoline pumps, and automated teller machines (see figure). A gesture-controlled interface would include a vision subsystem comprising one or more charge-coupled-device video cameras (at least two would be needed to acquire three-dimensional images of gestures). The output of the vision system would be processed by a pure software gesture-recognition subsystem. Then a translator subsystem would convert a sequence of recognized gestures into commands for the SSM to be controlled; these could include, for example, a command to display requested information, change control settings, or actuate a ticket- or cash-dispensing mechanism. Depending on the design and operational requirements of the SSM to be controlled, the gesture-controlled interface could be designed to respond to specific static gestures, dynamic gestures, or both. Static and dynamic gestures can include stationary or moving hand signals, arm poses or motions, and/or whole-body postures or motions. Static gestures would be recognized on the basis of their shapes; dynamic gestures would be recognized on the basis of both their shapes and their motions. Because dynamic gestures include temporal as well as spatial content, this gesture- controlled interface can extract more information from dynamic than it can from static gestures.

Cohen, Charles J.↗

DOE OSTI2022

Relaxation and Aging of Nanosphere Assemblies at a Water–Oil Interface

The relaxation and aging of an assembly of spherical nanoparticles (NPs) at a water-oil interface are characterized in situ by grazing incidence X-ray photon correlation spectroscopy. The dynamics of the interfacial assembly is measured while the interface saturates with NPs. Weak attractions between NPs lead to gel-like structures in the assembly, where the in-plane ordering is inhibited by the broad size distribution of the NPs. Structural rearrangements on the length scale of the NP-NP center-to-center distances proceed by intermittent fluctuations instead of continuous cooperative motions. Here, the coexistence of rapid and slow NP populations is confirmed, as commonly observed in soft glass-forming materials. Dynamics are increasingly slowed as the NPs initially segregate to the locally clustered interface. The structural relaxation of the NPs in these localized clusters is 5 orders of magnitude slower than that of free particles in the bulk. When the interface is nearly saturated, the time for relaxation increases suddenly due to the onset of local jamming, and the dynamics slow exponentially afterward until the system reaches collective jamming by cooperative rearrangements. This investigation provides insights into structural relaxations near the glass transition and the evolution of the structure and dynamics of the assemblies as they transition from an isotropic liquid to a dense disordered film.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

PotLib 2023: New version of a potential energy surface library for chemical systems

POTLIB is a library of global and semiglobal potential energy surface subprograms. The library currently features 410 entries, including both single-state entries and multi-state entries. When one calls the routine of a single-state entry, it returns the ground-electronic-state adiabatic potential energy surface at the input geometry. In addition, some entries also return the gradient of the surface. Further, when one calls a multi-state entry, it returns a diabatic potential energy matrix (DPEM). If the entry also has the gradient of the DPEM, one can compute adiabatic surfaces, their gradients, and the nonadiabatic coupling vectors (NACs) from the DPEM and its gradient by diagonalization. Some but not all the routines conform to one of a set of standard interfaces. The goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics programs. Systems in the library include CHArO 2 , CHN 2 O + , CH 2 O, CH 2 O 2 , CH 3 N 2 , CH 3 O, CH 4 , CH 4 Br, CH 4 Cl, CH 4 F, CH 4 O, CH 4 OCl, CH 4 OF, CH 4 OH, CH 5 , CH$^{+}_{5}$, CH 5 N, CH 5 O 2 , CH 8 O 2 , C 2 H 2 N 2 O, C 2 H 2 O, C 2 H 4 N, C 2 H 4 O 4 , C 2 H 6 Cl, C 2 H 6 F, C 2 H 6 H, C 2 H 6 O, C 2 H 6 OH, C 2 H 7 , C 2 O 2 , C 3 H 4 O 2 , C 3 H 7 NO, C 6 H 6 O, C 6 H 6 S, C 7 H8S, HBrCl, HCl 2 , HF 2 , HI 2 , HLiF, HNaF, HO 2 , HO 3 , HOBr, HSiO, H 2 Br, H 2 ClO, H 2 F, H 2 F 2 , H 2 FO, H 2 Na, H 2 O, H 2 O 2 , H 2 OBr, H 3 , H 3 Cl, H 3 ClN, H 3 ClO, H 3 N, H 3 O, H 3 O 2 , H$^{+}_{3}$, H 3 S, H 4 ClSi, H 4 N, H 4 NO, H 4 O 2 , H 5 GeO, H 5 Si, H$^{+}_{7}$, Al m H n , Al n , Ar N O, K 2 Rb 2 , NO 2 , N 2 O, N 2 O 2 , N 3 , N 4 , O 3 , and O 4 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Recent Progress in Solid‐State Lithium Batteries through Cathode Microstructure Engineering

A high‐performance cathode is necessary to realize the great potentials of solid‐state batteries such as high energy density and long cycle life. It is also needed to validate electrolyte performance, which is lacking. Currently, cathodes for solid‐state batteries are thinner and have lower cathode active material content than their lithium‐ion battery counterpart, resulting from insufficient conductivity and limiting the battery energy density. This review article provides an overview of recent development in cathode microstructures and their impact on battery properties, including compatibility between cathode and electrolyte, cathode architecture design, interface engineering, correlation between material properties, cathode processing approaches, and performance, as well as the advanced characterization methods used to understand the above correlations . Some perspectives on future development are shared including utilizing in situ and operando characterization tools to better understand dynamic evolution of the cathode/electrolyte interface, adapting artificial intelligence and machine learning to design and optimize cathode structures. The article is aimed to promote research interest on cathode development and advance solid‐state battery technologies.

cathode engineering↗

DOE OSTI2022

Smoothed boundary method for simulating incompressible flow in complex geometries

Simulating flow through porous media with explicit considerations of complex microstructures is very challenging using conventional sharp-interface methods because of the difficulties in generating meshes conformal to complex geometries. In this work, a diffuse interface embedded boundary method known as the Smoothed Boundary Method (SBM) is utilized to facilitate simulations of fluid dynamics involving complex geometries. In diffuse-interface methods, the geometry is described by a domain parameter. The SBM allows the straightforward reformulation of the time-dependent Navier-Stokes equations in terms of this domain parameter, using only algebraic identities. Thus, enforcing the appropriate boundary conditions at the irregular embedded boundary is greatly simplified. Adaptive mesh refinement is used to increase the accuracy of the diffuse interface method by allowing thinner interfacial thickness to be used in the domain parameter. Here, the SBM-formulated Navier-Stokes equations are solved with the Finite Difference Method on refined mesh systems. Sharp-interface Finite Element Method simulations using the commercial software COMSOL on body-conforming meshes are also provided for comparison. Favorable agreement between the two methods is observed. Since it is no longer necessary for the mesh to conform to the complex geometry, the grid system for the SBM simulations can be generated rapidly and without additional manual interventions, making the entire simulation process more expedient.

36 MATERIALS SCIENCE↗

DOE OSTI2022

How Stable Is the 2D/3D Interface of Metal Halide Perovskite under Light and Heat?

In this study, a (PEA) 2 PbI 4 (2D) layer deposited on a MAPbI 3 (3D) film undergoes a transformation upon photoirradiation and thermal treatment. The decrease in absorption and emission of the 2D layer during light and heat exposure, which shows migration of the PEA + cation within the 3D film, points out the dynamic nature of the 2D/3D interface and intermixing of the two phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1978

Drive train dynamic analysis

A method for parametric variations in drive train dynamic analysis is described. The method models the individual components of a drive system, forms the appropriate system interface coordinates and, calculates the system dynamic response at particular frequencies. Application of the method for prediction of the dynamic response characteristics of a helicopter transmission, and a comparison of results with test data are also included.

Giansante, N.↗