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Results for “interface morphology”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Interface morphology and dislocation-mediated processes during rapid solidification of thin films

Rapid solidification experiments have, in recent years, revealed a wealth of new microstructural phenomena that suggest a strong connection between the kinetics of solidification and the crystalline structures that emerge as a result. In this work, we investigate the interplay between interface morphology and defect-mediated processes during rapid solidification conditions using a Phase Field Crystal (PFC) model, enabling us to simultaneously and efficiently explore the physics of solidification and elasto-plasticity in the formalism of a single-field theory. We predict that there are two mechanisms by which dislocations emitted directly from the solid–liquid interface induce orientation gradients as well as the formation of subgrain boundaries within a single solidifying cell. We relate these mechanisms to the morphology of the moving solid–liquid interface and identify a suitable control parameter in the PFC model with which we can go between said morphologies by effectively changing the relative strength of the capillary length and kinetic coefficients of the solid–liquid interface. Thus, we are able to provide mechanistic explanations for several microstructural features (with an emphasis on orientation gradients and subgrain boundaries) observed during the rapid solidification of pure materials. We also provide a simple explanation for the formation of “jagged” subgrain boundaries, which is consistent with our experimental observations in rapidly solidified samples of Aluminum, whose mechanisms have thus far been unknown.

Interface morphology↗
DOE OSTI2025

Visualizing diverse lithium growth and stripping behaviors in anode-free solid-state batteries with operando X-ray tomography

Anode-free solid-state batteries (SSBs), which eliminate the need for lithium metal use during cell assembly, have the potential to enable high energy densities and simplified manufacturing. However, the factors that control lithium growth/stripping at the anode current collector are not well understood. Here, we use operando X-ray microcomputed tomography to comprehensively image and quantify lithium deposition and stripping under various conditions in three different Li|Li 6 PS 5 Cl|current collector cells, revealing diverse behavior that depends on interface morphology, cell resistance, and solid-state electrolyte (SSE) microstructure. A cell with high resistance exhibits extensive lithium filament growth across the entire current collector interface, with filaments that grow around pre-existing pores in the SSE rather than lithium filling these pores. Lithium filament formation is partially reversible, with the cracks shrinking as lithium metal is stripped. Uniform lithium deposition is achievable at low current densities in low-resistance cells, whereas higher current densities in these cells cause an increase in interfacial roughness, which is correlated with subsequent filamentary growth at the edges of the cell. These results provide insight into filamentary vs. planar lithium growth and highlight that the evolution of lithium is sensitively dependent on SSE microstructure and electrochemical processes.

25 ENERGY STORAGE↗
DOE OSTI2022

Over 31% efficient indoor organic photovoltaics enabled by simultaneously reduced trap-assisted recombination and non-radiative recombination voltage loss

Indoor organic photovoltaics (OPVs) have shown great potential application in driving low-energy-consumption electronics for the Internet of Things. There is still great room for further improving the power conversion efficiency (PCE) of indoor OPVs, considering that the desired morphology of the active layer to reduce trap-assisted recombination and voltage losses and thus simultaneously enhance the fill factor (FF) and open-circuit voltage for efficient indoor OPVs remains obscure. Herein, by optimizing the bulk and interface morphology via a layer-by-layer (LBL) processing strategy, low leakage current and low non-radiative recombination loss can be synergistically achieved in PM6:Y6-O based devices. Detailed characterizations reveal the stronger crystallinity, purer domains and ideal interfacial contacts in the LBL devices compared to their bulk-heterojunction (BHJ) counterparts. The optimized morphology yields a reduced voltage loss and an impressive FF of 81.5%, and thus contributes to a high PCE of 31.2% under a 1000 lux light-emitting diode (LED) illumination in the LBL devices, which is the best reported efficiency for indoor OPVs. Additionally, this LBL strategy exhibits great universality in promoting the performance of indoor OPVs, as exemplified by three other non-fullerene acceptor systems. Finally, this work provides guidelines for morphology optimization and synergistically promotes the fast development of efficient indoor OPVs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Morphologically Stable Li/Electrolyte Interface for All-Solid-State Batteries Enabled by 3D-Micropatterned Garnet

Morphological degradation at the Li/solid-state electrolyte (SSE) interface is a prevalent issue causing performance fading of all-solid-state batteries (ASSBs). To maintain the interfacial integrity, most ASSBs are operated under low current density with considerable stack pressure, which significantly limits their widespread usage. In this work, a novel 3D-micropatterned SSE (3D-SSE) that can stabilize the morphology of the Li/SSE interface even under relatively high current density and limited stack pressure is reported. Under the pressure of 1.0 MPa, the Li symmetric cell using a garnet-type 3D-SSE fabricated by laser machining shows a high critical current density of 0.7 mA cm –2 and stable cycling over 500 h under 0.5 mA cm –2 . This excellent performance is attributed to the reduced local current density and amplified mechanical stress at the Li/3D-SSE interface. These two effects can benefit the flux balance between Li stripping and creep at the interface, thereby pre-venting interfacial degradation such as void formation and dendrite growth.

3D-micropatterned garnet↗
DOE OSTI2024

Mechanical Milling – Induced Microstructure Changes in Argyrodite LPSCl Solid-State Electrolyte Critically Affect Electrochemical Stability

Microstructure of argyrodite solid-state electrolyte (SSE) critically affects lithium metal electrodeposition/dissolution. While the stability of unmodified SSE is mediocre, once optimized state-of-the-art electrochemical performance is achieved (symmetric cells, full cells with NMC811) without secondary interlayers or functionalized current collectors. Planetary mechanical milling in wet media (m-xylene) is employed to alter commercial Li 6 PS 5 Cl (LPSCl) powder. Quantitative stereology demonstrates how milling progressively refines grain and pore size/distribution in the SSE compact, increases its density, and geometrically smoothens the SSE-Li interface. Mechanical indentation demonstrates that these changes lead to reduced site-to-site variation in the compact's hardness. Milled microstructures promote uniform early-stage electrodeposition on foil collectors and stabilize solid electrolyte interphase (SEI) reactivity. Analysis of half-cells with bilayer electrolytes demonstrates the importance of microstructure directly contacting current collector, with interface roughness due to pore and grain size distribution being key. For the first time, short-circuiting Li metal dendrite is directly identified, employing 1.5 mm diameter “mini” symmetrical cell and cryogenic focused ion beam (cryo-FIB) electron microscopy. The branching sheet-like dendrite traverses intergranularly, filling the interparticle voids and forming an SEI around it. Importantly, mesoscale modeling reveals the relationship between Li-SSE interface morphology and the onset of electrochemical instability, based on underlying reaction current distribution.

25 ENERGY STORAGE↗
DOE OSTI2020

Many‐body response of benzene at monolayer MoS 2 : Van der Waals interactions and spectral broadening

Abstract Models of surface enhancement of molecular electronic response properties are challenging for two reasons: (a) molecule‐surface interactions require a simultaneous solution of the molecular and the surface dynamic response (a daunting task), and (b) when solving for the electronic structure of the combined molecule + surface system, it is not trivial to single out the particular physical effects responsible for enhancement. To tackle this problem, in this work, we apply a formally exact decomposition of the system's response function into subsystem contributions by using subsystem density functional theory (DFT), which grants access to dynamic polarizabilities and optical spectra. In order to access information about the interactions between the subsystems, we extend a previously developed subsystem‐based adiabatic connection fluctuation‐dissipation theorem of DFT to separate the additive from the nonadditive correlation energy and identify the nonadditive correlation as the van der Waals interactions. As an example, we choose benzene adsorbed on monolayer MoS 2 . We isolate the contributions to benzene's dynamic response arising from the interaction with the surface, and for the first time, we evaluate the enhancements to the effectiveness of C 6 coefficients as a function of benzene‐MoS 2 distance and adsorption site. We also quantify the spectral broadening of the benzene's electronic excited states due to their interaction with the surface. We find that the broadening has a similar decay law with the molecule‐surface distance as the leading van der Waals interactions (ie, R −6 ) and that the surface enhancement of dispersion interactions between benzene molecules is less than 5% but is still large enough (0.5 kcal/mol) to likely play a role in the prediction of interface morphologies.

Umerbekova, Alina↗
DOE OSTI2021

Comparison on the properties of ITZs in fly ash-based geopolymer and Portland cement concretes with equivalent flowability

Highlights: • Modelled ITZs can effectively avoid the effects caused by different factors and test locations of ITZ. • ITZ properties of PC and geopolymer concretes are compared based on equivalent flowability of binders. • Geopolymer ITZ exhibits stronger bonding than that of PC, and higher mechanical properties than geopolymer paste. • Strong ITZs in geopolymer concrete are attributed to the layer of gel-rich paste with dense microstructures. • Elastic modulus and hardness properties of ITZs in PC concrete are increased due to the CH crystals. This paper aims to compare the properties of interfacial transition zones (ITZs) in Portland cement (PC) concrete and geopolymer concrete. Portland cement and geopolymer pastes were designed with the equivalent flowability to provide similar mix and casting condition of ITZs. Two types of modelled ITZs were prepared to facilitate the nanoindentations across ITZs, microstructural characterization, and comparison on the properties of ITZs with less influential factors. The results showed that the interfacial bonding of ITZs between geopolymer matrix and aggregate is relatively stronger than the counterpart in the PC concrete. There is a high amount of crystalline hydration products in the ITZs of PC concrete, but a layer gel-rich paste with denser microstructures in the ITZs of geopolymer concrete. Additionally, the interface morphology and nanoindentation analysis indicate that the property of ITZs in the modelled geopolymer concrete is not poorer than that of the corresponding geopolymer paste.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Theory and simulations of linear and nonlinear two-dimensional Rayleigh–Taylor dynamics with variable acceleration

Interfacial Rayleigh–Taylor mixing is crucial to describing important natural and engineering processes, such as exploding supernovae, laser micromachining, hot spots in inertial confinement fusion, and optical telecommunications. These require the characterization of the time dependence of the driving acceleration. We compare our theoretical formulation based on group theory foundations with interface-capturing numerical simulations for linear and nonlinear two-dimensional Rayleigh–Taylor instabilities in a finite-sized domain with time-varying acceleration over broad ranges of Atwood numbers and acceleration exponents. Detailed corroboration between theory and simulations is provided for this foundational case. Both demonstrate the strong interfacial nature of Rayleigh–Taylor instabilities, which suggests that practical flow fields can be reconstructed from the derived fluid potential using the proposed theory. A robust agreement is also obtained for the early and late-time evolution of the amplitudes of the bubble and spike, which demonstrate that the Rayleigh–Taylor flow can transition to the mixing regime even for a single-mode initial perturbation. Corroboration with experiments of high energy density plasmas motivated by studies of supernovae is also achieved. In addition, a long-standing puzzle in Rayleigh–Taylor dynamics on the interplay between the acceleration, the shear, and the interface morphology in the theory and simulations is resolved by accounting for finite viscosity of the fluids. The characterization of Rayleigh–Taylor instabilities as a highly interfacial phenomenon provides valuable insight into its multiscale nature, which enhances the design and understanding of numerous processes of practical interest.

42 ENGINEERING↗
DOE OSTI2022

Experimental Procedure and Results for Contact Thermal Conductance Measurements performed during FY 2021

Weapons Test Engineering groups at LANL are responsible for testing and simulating weapon assemblies and subassemblies in support of qualification and certification of nuclear weapon systems. The complex nature of the assemblies themselves coupled with the loading environments, gives rise to low confidence and high uncertainties in the interpretation of both experimental and simulated results. In an effort to reduce these uncertainties, a project was started at LANL to perform focused and systematic experiments combined with simulations to increase confidence in both arenas. A key goal of the work performed under the Delivery Environments (DE) Testbeds to Reduce Uncertainties in Simulations and Tests TRUST program, focuses on identifying and minimizing sources of uncertainty associated with experimental and computational techniques. Specifically, with the above as motivation, a measurement procedure was developed by MST-8 to perform thermal conductivity measurements on cylinders of both similar and dissimilar metallic systems as a function of loading conditions and varying material interface morphologies between these components.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Enhancing ion transport in charged block copolymers by stabilizing low symmetry morphology: Electrostatic control of interfaces

Recently, the interest in charged polymers has been rapidly growing due to their uses in energy storage and transfer devices. Yet, polymer electrolyte-based devices are not on the immediate horizon because of the low ionic conductivity. In the present study, we developed a methodology to enhance the ionic conductivity of charged block copolymers comprising ionic liquids through the electrostatic control of the interfacial layers. Unprecedented reentrant phase transitions between lamellar and A15 structures were seen, which cannot be explained by well-established thermodynamic factors. X-ray scattering experiments and molecular dynamics simulations revealed the formation of fascinating, thin ionic shell layers composed of ionic complexes. The ionic liquid cations of these complexes predominantly presented near the micellar interfaces if they had strong binding affinity with the charged polymer chains. Therefore, the interfacial properties and concentration fluctuations of the A15 structures were crucially dependent on the type of tethered acid groups in the polymers. Overall, the stabilization energies of the A15 structures were greater when enriched, attractive electrostatic interactions were present at the micellar interfaces. Contrary to the conventional wisdom that block copolymer interfaces act as “dead zone” to significantly deteriorate ion transport, this study establishes a prospective avenue for advanced polymer electrolyte having tailor-made interfaces.

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

Deconvoluting Effects of Lithium Morphology and SEI Stability at Moderate Current Density Using Interface Engineering

Lithium (Li)-morphology and solid electrolyte interphase (SEI) are among the most significant performance regulators in Li-metal batteries (LMBs). While both Li-morphology and SEI composition play key roles in the cyclability of LMBs, less is understood about the individual contributions of each factor to overall Li reversibility, particularly at a practical current density (1 mA cm −2 ) at which the kinetics of both factors are not naturally separated. Herein, an interface engineering approach is introduced to deconvolute the impacts of Li-morphology and SEI composition on battery performance. By using interfacial nanofilms with differing resistivity (resistive HfO 2 versus conductive ZnO), the morphology of Li is varied, and by virtue of similar acidic character of the nanofilms, the formation of anion-rich SEIs is maintained. It is established that although the surface acidity of the thin films enables preformation of a more anion-rich SEI, it is not preserved after Li plating. It is further shown that resistance-controlled, low-surface-area Li-morphology exhibits up to threefold increase in stable cycle life when tested in multiple electrolytes. Overall, these findings explain why Li-morphological control is more advantageous for performance improvement than preformed SEI modulation due to the inherent challenges in SEI preservation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

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↗
DOE OSTI2021

Stability-based optimization of ACRT for the growth of CZT by the traveling heater method

Numerical modeling is employed to study the effects of several accelerated crucible rotation technique (ACRT) rotation schedules on the growth of cadmium zinc telluride (CZT) by the traveling heater method (THM). In conjunction with these analyses, a measure is developed to estimate the amplitude of disturbances associated with cellular interface growth morphologies that develop over time and across the melt-solid interface. Furthermore, this disturbance amplitude measure is used to assess the ability of ACRT to stabilize the growth interface and thereby minimize inclusion formation processes. Notably, our analyses reveal that interfacial instability is not well correlated with melt undercooling, explaining why classical ACRT approaches to reduce undercooling by mixing may not stabilize growth. Computations show that interface stability is best achieved via rotation schedules that accentuate outward Ekman flows during spin-up and, during spin-down, eliminate Taylor-Görtler flows and minimize inward Ekman flows.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Flux Synthesis of A-site Disordered Perovskite La 0.5 M 0.5 TiO 3 (M$=$Li, Na, K) Nanorods Tailored for Solid Composite Electrolytes

Inorganic fillers play an important role in improving the ionic conductivity of solid composite electrolytes (SCEs) for Li-ion batteries. Among inorganic fillers, perovskite-type lithium lanthanum titanate (LLTO) stands out for its high bulk Li + conductivity on the order of 10 -3 S cm -1 at room temperature. According to a literature survey, the optimal LLTO filler should possess the following characteristics: i) a single-crystal structure to minimize grain boundaries; ii) a small particle size to increase the filler/polymer interface area; iii) a 1D morphology for efficient interface channels; and iv) cubic symmetry to facilitate rapid bulk Li + diffusion within the filler. However, the synthesis of single crystal, 1D LLTO nanomaterials with cubic symmetry is challenging. Herein, a flux strategy is developed to synthesize La 0.5 M 0.5 TiO 3 (LMTO, M$=$Li, Na, and K) single-crystal nanorods with an A-site-disordered, cubic perovskite phase. The flux media promotes the oriented growth of nanorods, prevents nanorods from sintering, and provides multiple alkali metal ion doping at M sites to stabilize the cubic phase. SCEs compositing the Li + -conducting LMTO nanorods as fillers and poly[vinylene carbonate- co -lithium sulfonyl(trifluoromethane sulfonyl)imide methacrylate] matrix exhibit more than twice the conductivity of the neat polymer electrolyte (30.6 vs 14.0 µS cm -1 at 303 K).

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

Microstructure development during rapid alloy solidification

Abstract Solidification processing of structural alloys can take place over an extremely wide range of solid–liquid interface velocities spanning six orders of magnitude, from the low-velocity constitutional supercooling limit of microns/s to the high-velocity absolute stability limit of m/s. In between these two limits, the solid–liquid interface is morphologically unstable and typically forms cellular-dendritic microstructures, but also other microstructures that remain elusive. Rapid developments in additive manufacturing have renewed the interest in modeling the high-velocity range, where approximate analytical theories provide limited predictions. In this article, we discuss recent advances in phase-field modeling of rapid solidification of metallic alloys, including a brief description of state-of-the-art experiments used for model validation. We describe how phase-field models can cope with the dual challenge of carrying out simulations on experimentally relevant length- and time scales and incorporating nonequilibrium effects at the solid–liquid interface that become dominant at rapid rates. We present selected results, illustrating how phase-field simulations have yielded unprecedented insights into high-velocity interface dynamics, shedding new light on both the absolute stability limit and the formation of banded microstructures that are a hallmark of rapid alloy solidification near this limit. We also discuss state-of-the-art experiments used to validate those insights. Graphical abstract

36 MATERIALS SCIENCE↗