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DOE OSTI2023

Multi-technique characterization of spray coated and roll-to-roll coated gas diffusion fuel cell electrodes

Here this work reports the characterization of catalyst layer (CL) structure and composition for a set of gas-diffusion electrodes (GDEs) fabricated by different coating methods with the goal of developing a better understanding of CL processing-structure-property-performance relationships. The CL coating techniques used in this study were ultrasonic spray coating, and two roll-to-roll (R2R) methods - gravure and slot die. Scanning transmission electron microscopy (STEM) coupled with X-ray energy dispersive spectroscopy (EDS) analysis of GDE cross-sections provided bulk information, while scanning electron microscopy (SEM) with EDS and X-ray photoelectron spectroscopy (XPS) were used to investigate the near surface and surface composition of the CLs that will be in direct contact with the membrane once the membrane electrode assembly (MEA) is constructed. This study demonstrates that common quantification parameters, namely the F:Pt ratio extracted from cross-sectional STEM-EDS maps and top-down CL measurements with SEM and XPS, along with roughness parameters quantified from SEM micrographs are useful parameters in explaining and potentially predicting performance trends. Additionally, it highlights the importance of understanding key CL surface properties for advancing the manufacturability of high-performance components for polymer electrolyte membrane (PEM) technologies.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2021

A review of technologies for welding magnesium alloys to steels

Here we review various state-of-the-art methods for welding magnesium alloys and steels using different joint configurations. Microstructural characterizations indicate that four microstructures may form at the Mg/steel interface after welding: unwelded gap, metal oxides, solid solutions, or intermetallic compounds. Reaction products at the Mg/steel interface vary with different welding methods, alloying elements in base materials, interlayers or coatings applied, and preparations of base material before welding. Regarding mechanical property characterization, (a) lap tensile shear testing for lap-welded and spot-welded joints, (b) tensile testing for butt-welded joints and (c) fatigue properties of lap-welded and spot-welded joints are summarized and compared, separately. Reaction products at the Mg/steel interface are correlated with mechanical properties. Finally, ways to enhance Mg/steel joint strength, such as introducing interlocking features during friction stir lap and butt welding, are discussed.

Wang, Tianhao↗

DOE OSTI2020

Thermally Driven Interfacial Degradation between Li 7 La 3 Zr 2 O 12 Electrolyte and LiNi 0.6 Mn 0.2 Co 0.2 O 2 Cathode

Solid-state batteries offer higher energy density and enhanced safety compared to the present lithium-ion batteries using liquid electrolytes. A challenge to implement them is the high resistances, especially at the solid electrolyte interface with the cathode. Sintering at elevated temperature is needed in order to get good contact between the ceramic solid electrolyte and oxide cathodes and thus to reduce contact resistances. Many solid electrolyte and cathode materials react to form secondary phases. It is necessary to find out which phases arise as a result of interface sintering and evaluate their effect on electrochemical properties. Herein, we assessed the interfacial reactions between LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) and Li 7 La 3 Zr 2 O 12 (LLZO) as a function of temperature in air. We prepared model systems by depositing thin-film NMC622 cathode layers on LLZO pellets. The thin-film cathode approach enabled us to use interface-sensitive techniques such as X-ray absorption spectroscopy in the near-edge as well as the extended regimes and identify the onset of detrimental reactions. We found that the Ni and Co chemical environments change already at moderate temperatures, on-setting from 500 °C and becoming especially prominent at 700 °C. By analyzing spectroscopy results along with X-ray diffraction, we identified Li 2 CO 3 , La 2 Zr 2 O 7 , and La(Ni,Co)O 3 as the secondary phases that formed at 700 °C. The interfacial resistance for Li transfer, measured by electrochemical impedance spectroscopy, increases significantly upon the onset and evolution of the detected interface chemistry. Our findings suggest that limiting the bonding temperature and avoiding CO 2 in the sintering environment can help to remedy the interfacial degradation.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Electro-Chemo-Mechanical Evolution at the Garnet Solid Electrolyte–Cathode Interface

Solid-state batteries promise higher energy density and improved safety compared with lithium-ion batteries. However, electro-chemomechanical instabilities at the solid electrolyte interface with the cathode and the anode hinder their large scale implementation. Here, in this study, we focus on resolving electro-chemo-mechanical instability mechanisms and their onset conditions between a state-of-the-art cathode, LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622), and the garnet Li 7 La 3 Zr 2 O 12 (LLZO) solid electrolyte. We used thin-film NMC622 on LLZO pellets to place the interfacial region within the detection depth of the X-ray characterization techniques. The experimental probes of the near-interface region included in operando X-ray absorption spectroscopy and ex situ focused ion beam scanning electron microscopy. Electrochemical degradation was not observable during cycling at room temperature with 4.3 V versus Li/Li + charge voltage cutoff, or with stepwise potentiostatic hold up to 4.1 V versus Li/Li + . In contrast, secondary phases including reduced transition metal species (Ni 2+ , Co 2+ ) were found after cycling up to 4.3 V versus Li/Li + at 80 °C and during potentiostatic hold at 4.3 V versus Li/Li + (Ni 2+ ). Intergranular cracks between NMC622 grains and delamination at the NMC622|LLZO interface occurred readily after the first charge. These interface reaction products and mechanical failure lowered the capacity and cell efficiency due to partial loss of the NMC622 phase, partial loss of contact at the interface, and a higher polarization resistance. Electrochemical instability between delithiated NMC622 and LLZO could be mitigated by using a low charge voltage cutoff or cycling at lower temperature. Ways to engineer the mechanical properties to avoid crack deflection and delamination at the interface are also discussed for enhancing mechanical stability.

36 MATERIALS SCIENCE↗

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 OSTI2025

Dynamic Interfacial Architectures: Cruciferin‐Stabilized Oil/Water Interfaces for Sustainable Emulsions

Stabilizing oil-water interfaces in emulsions by plant-based proteins provides sustainable and tunable ways for designing emulsions with specific properties, for food, healthcare, and pharmaceuticals. Cruciferin, a protein from rapeseed, has great potential as green emulsifier, but details about its structure and mobility at oil-water interfaces are largely unknown. Here, these properties are studied with small angle neutron and x-ray scattering, and neutron spin echo spectroscopy, analyzed by atomistic modelling of scattering curves and coarse-grained modelling, to gain insight into interface coverage, and molecular conformation and mobility at the interface. Cruciferin assumes trimeric conformations at the interface, as in solution, but with its protrusions from the central core of the subunits (“arms”) more compressed. Interfacial mobility is only marginally lower than in solution, indicating the arms still transiently extend and preserve a network, for the first time revealing the mechanism how cruciferin forms highly elastic 2d gel-like oil-water interfaces, as observed in macroscopic rheology. The high interfacial mobility may help in self-repairing non-stabilized interfacial fractions, reducing coalescence. These findings provide a deeper molecular level understanding of proteins at oil-water interfaces, which can stimulate development of new plant-based emulsion products, and contribute to the global protein transition.

cruciferin↗

DOE OSTI2021

Hydro-chemo-mechanical phase field formulation for corrosion induced cracking in reinforced concrete

Steel corrosion induced cracking in reinforced concrete structures is often caused by volumetric straining at the steel-concrete interface. This volumetric strain is mainly controlled by the rate of generation of corrosion product, which depends on the diffusion of Cl{sup −} and dissolved O{sub 2} as well as the chemical reaction at the steel-concrete interface. While many numerical modeling techniques have been proposed to tackle this complex phenomenon, most have been limited to using staggered solution schemes, where the diffusion, chemical reaction, mechanical strain, and crack fields are solved for separately. Unfortunately, such approaches introduce numerical errors that can lead to unrealistic predictions. Therefore, a coupled solution, is needed to remove the formulation induced errors and understand this complex phenomenon. To provide a unifying solution framework for corrosion induced cracking in reinforced concrete, a phase field formulation is presented and implemented with FEM algorithms. The governing equations are derived from the system's free energy and Fick's law of diffusion. The proposed formulation was first validated in 1D by comparing the modeling results with the semi-analytical solution approximated via Laurent series to avoid singularities in the complex domain. 2D plane strain solutions to the embedded rebar undergoing corrosion induced cracking with pre-cracks are also presented and compared with the approximated solutions from linear elastic fracture mechanics theory (LEFM). The modeling of crack propagation enabled by the proposed formulation is also presented along with parametric studies to reveal the roles of the fracture toughness and permeability of the concrete on the corrosion induced cracking. A case study was also conducted on H-pile steel with concrete jackets to demonstrate the feasibility of modeling corrosion induced fracture in reinforced concrete structures with complex steel-concrete interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A Lagrangian Study of Interfaces at the Edges of Cumulus Clouds

Abstract Interfaces at the edge of an idealized, nonprecipitating, warm cloud are studied using direct numerical simulation (DNS) complemented with a Lagrangian particle tracking routine. Once a shell has formed, four zones can be distinguished: the cloud core, visible shell, invisible shell, and the environment. The union of the visible and invisible regions is the shell commonly referred to in literature. The boundary between the invisible shell and the environment is the turbulent–nonturbulent interface (TNTI), which is typically not considered in cloud studies. Three million particles were seeded homogeneously across the domain and properties were recorded along individual trajectories. The results demonstrate that the traditional cloud boundary (separating cloudy and noncloudy regions using thresholds applied on liquid condensate or updraft velocity) are some distance away from the TNTI. Furthermore, there is no dynamic difference between the traditional liquid-condensate boundary and the region extending to the TNTI. However, particles crossing the TNTI exhibit a sharp jump in enstrophy and a smooth increase in buoyancy. The traditional cloud boundary coincides with the location of minimum buoyancy in the shell. The shell premixes the entraining and detraining air and analysis reveals a highly skewed picture of entrainment and detrainment at the traditional cloud boundary. A preferential entrainment of particles with velocity and specific humidity higher than the mean values in the shell is observed. Large-eddy simulation of a more realistic setup detects an interface with similar properties using the same thresholds as in the DNS, indicating that the DNS results extrapolate beyond their idealized conditions.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1978

Infrared radiometer for measuring thermophysical properties of wind tunnel models

An infrared radiometer is described which was developed to measure temperature rises of wind tunnel models undergoing transient heating over a temperature range of -17.8 C to 260 C. This radiometer interfaces directly with a system which measures the effective thermophysical property square root of rho ck. It has an output temperature fluctuation of 0.26 C at low temperatures and 0.07 C at high temperatures, and the output frequency response of the radiometer is from dc to 400 hertz.

Corwin, R. R.↗

DOE OSTI2020

Electron Trapping and Ion Leaching at the Li-Modified Quartz–Water Interface

Electrons and ions at metal oxide-water interfaces have a critical role in many phenomena and applications, thus making their properties of considerable interest. We here investigate the behavior of a lithium impurity at the water interface with Li-doped SiO 2 using hybrid density functional based ab initio molecular dynamics simulations. We find that the excess electron donated by the lithium dopant localizes on a surface silicon atom and is partially solvated at the aqueous interface. While the position of the excess electron does not change during our ~60 ps simulation, the lithium cation diffuses from its initial position in the SiO 2 subsurface toward the interface and eventually leaches out of the oxide surface and becomes solvated by four water molecules, forming an aqueous Li+- electron complex at the interface. The degree of interaction between the localized electron and the lithium ion controls not only the energy level of the excess electron but also the extent of structural distortion and hydrogen-bonding at the interface. The results of our study can be relevant for understanding the initial stages of glass corrosion, where alkali ions are leached from the surface region by interactions with water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Interface Configuration Experiment: Preliminary Results

The Interface Configuration Experiment (ICE) was carried out on USML-1 to investigate liquid-gas interfaces in certain rotationally-symmetric containers having prescribed, mathematically derived shapes. These containers have the property that they admit an entire continuum of distinct equilibrium rotationally-symmetric interfaces for a given liquid volume and contact angle. Furthermore, it can be shown that none of these interfaces can be stable. It was found, after the containers were filled in orbit, that an initial equilibrium interface from the symmetric continuum re-oriented, when perturbed, to a stable interface that was not rotationally symmetric, in accordance with the mathematical theory.

Concus, Paul↗

DOE OSTI2020

Intrinsic Ion Transport Properties of Block Copolymer Electrolytes

Knowledge of intrinsic properties is of central importance for materials design and assessing suitability for specific applications. Self-assembling block copolymer electrolytes (BCEs) are of great interest for applications in solid-state energy storage devices. A fundamental understanding of ion transport properties, however, is hindered by the difficulty in deconvoluting extrinsic factors, such as defects, from intrinsic factors, such as the presence of interfaces between the domains. Here, we quantify the intrinsic ion transport properties of a model BCE system consisting of poly(styrene-block-ethylene oxide) (SEO) and lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt using a generalizable strategy of depositing thin films on interdigitated electrodes and self-assembling fully connected parallel lamellar structures throughout the films. Comparison between conductivity in homopolymer poly(ethylene oxide) (PEO)-LiTFSI electrolytes and the analogous conducting material in SEO over a range of salt concentrations (r, molar ratio of lithium ion to ethylene oxide repeat units) and temperatures reveals that between 20% and 50% of the PEO in SEO is inactive. Using mean-field theory calculations of the domain structure and monomer concentration profiles at domain interfaces-both of which vary substantially with salt concentration-the fraction of inactive PEO in the SEO, as derived from conductivity measurements, can be quantitatively reconciled with the fraction of PEO that is mixed with greater than a few volume percent of polystyrene. Despite the detrimental interfacial effects for ion transport in BCEs, the intrinsic conductivity of the SEO studied here (ca. 10 -3 S/cm at 90 degrees C, r = 0.085) is an order of magnitude higher than reported values from bulk samples of similar molecular weight SEO (ca. 10 -4 S/cm at 90 degrees C, r = 0.085). Finally, this work provides motivation and methods for pursuing improved BCE chemical design, interfacial engineering, and processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Microstructure, Transport, and Mechanics of Compacted Clay Simulated at the 0.1 μm Scale (1400 Smectite Clay Particles) Using a Coarse-Grained Model with Explicit Counterions

Clay-rich geomaterials play a critical role in many subsurface systems. The macroscale properties of these materials (low permeability, high ionic conductivity, high swelling pressure, etc.) are sensitive to molecular-level adsorption and hydration interactions at clay−water interfaces. Efforts to develop multiscale simulation approaches to predict these properties reveal a scale gap between atomistic simulations (typically limited to systems smaller than 10 nm) and continuum-scale models (which use computational grid elements with dimensions ≳ 10 μm). In this study, we present a coarse-grained (CG) framework that partly bridges this gap by simulating compacted smectite clay assemblages with dimensions of 0.1 μm containing 1,400 clay particles across a range of dry densities (1,050 to 1,850 kg·m −3 ) and Na/Ca counterion compositions (Na fraction ranging from 0.2 to 1). The simulated systems, along with their reconstructed binary three-dimensional pore networks, are used to evaluate the microstructure, pore size distribution, tortuosity, ion diffusivity, and swelling pressure of compacted smectite clay. Results show that our approach captures important features of the mesoscale heterogeneity of compacted clays, including tactoid formation, hierarchical porosity, and anisotropic pore networks. Results also reveal how compaction and counterion composition govern emergent behaviors, including dominant pore sizes, directional transport, and electrochemical response. This work highlights the potential of CG simulations to bridge molecular and continuum scales and to advance geotechnical and environmental applications involving clay-rich materials as well as related nanoporous media such as geopolymers and calcium-silicate-hydrate. However, the results also suggest that accurate prediction of certain microstructural and mechanical properties (e.g., swelling pressure) may require even larger-scale systems on the order of 1 μm.

02 PETROLEUM↗

DOE OSTI2022

Fundamental Investigations into the Properties and Performance of Advanced Materials

Intelligent engineering designs require an accurate understanding of material behavior, since any uncertainties or gaps in knowledge must be counterbalanced with heightened factors of safety, leading to overdesign. Therefore, building better structures and pushing the performance of new components requires an improved understanding of the thermomechanical response of advanced materials under service conditions. This dissertation provides fundamental investigations of several advanced materials: thermoset polymers, a common matrix material for fiber-reinforced composites and nanocomposites; aluminum alloy 7075-T6 (AA7075-T6), a high-performance aerospace material; and ceramic matrix composites (CMCs), an advanced composite for extreme-temperature applications. To understand matrix interactions with various interfaces and nanoinclusions at their fundamental scale, the properties of thermoset polymers are studied at the atomistic scale. An improved proximity-based molecular dynamics (MD) technique for modeling the crosslinking of thermoset polymers is carefully established, enabling realistic curing simulations through its ability to dynamically and probabilistically perform complex topology transformations. The proximity-based MD curing methodology is then used to explore damage initiation and the local anisotropic evolution of mechanical properties in thermoset polymers under uniaxial tension with an emphasis on changes in stiffness through a series of tensile loading, unloading, and reloading experiments. Aluminum alloys in aerospace applications often require a fatigue life of over 109 cycles, which is well over ii the number of cycles that can be practically tested using conventional fatigue testing equipment. In order to study these high-life regimes, a detailed ultrasonic cycle fatigue study is presented for AA7075-T6 under fully reversed tension-compression loading. The geometric sensitivity, frequency effects, size effects, surface roughness effects, and the corresponding failure mechanisms for ultrasonic fatigue across different fatigue regimes are investigated. Finally, because CMCs are utilized in extreme environments, oxidation plays an important role in their degradation. A multiphysics modeling methodology is thus developed to address the complex coupling between oxidation, mechanical stress, and oxygen diffusion in heterogeneous carbon fiber-reinforced CMC microstructures.

Schichtel, Jacob J.↗

NASA NTRS2001

Morphological Stability of Faceted Interfaces

The major focus of this investigation is to study the fundamentals of layer spreading mechanisms during growth of doped Ge (a facet forming material), and to determine the conditions for morphological instability of vicinal solid-liquid interfaces. The investigation will also lead to the determination of the effect of dopants on the layer growth kinetics, step free energy, and dopant capture by the advancing ledges. The theoretical treatment of growth of faceted interfaces indicates that the kinetics of a step on a growing vicinal interface considerably depends on its angle of inclination, the melt concentration, and characteristics of flow currents in the melt. The morphological stability of the interface also depends on these parameters, as well as on the density and spreading velocity of the steps. However, the treatment of the instability of the interface by the layer growth mechanism is rather difficult because it requires exact knowledge of the thermal and solutal fields, hydrodynamics of the melt, and supercooling at the interface. The results of recent space experiments of the principal investigator involving directional solidification of faceted Bi-Sn alloys have shown that the morphological stability of various crystallographic orientations is significantly affected by the anistropy in interfacial properties of the faceted alloy in general, and the interface kinetics in particular. These findings have also raised many important and fundamental questions, particularly with respect to the behavior of interfacial steps, which need to be addressed via additional groundbased and microgravity experiments. For the present investigation we will use a novel crystal growth technique which provides axial heat flux close to the solid-liquid boundary. The Axial Heat Processing (AHP) technique allows for precise control and determination of the heat and mass transfer close to the crystallization front, and the establishment of a planar interface over the entire cross-section of the growing crystal.

Abbaschian, Reza↗

DOE OSTI2023

SA508 low alloy steel to 316L stainless steel dissimilar metal joint made by powder metallurgy hot isostatic pressing

Joining ferritic SA508 low alloy steel (LAS) and austenitic 316 L stainless steel (SS) via powder metallurgy hot isostatic pressing (PM-HIP) was evaluated as an alternative method to welding. This study investigated the mechanical and microstructural evolutions of the bimetallic interface under different joint designs and heat treatments. Here, the direct joining of dissimilar metal alloys by PM-HIP method resulted in two designs: 1) powder SA508 to solid bar 316 L (P508–B316L) and 2) powder 316 L solid bar SA508 (P316L-B508). In both cases, P508–B316L and P316L-demonstrated satisfactory tensile strength, however, high hardness and severe depreciation in toughness were located on the bimetallic interface. The mechanisms responsible for the detrimental mechanical properties were verified. Large oxides were observed in P508–B316L due to the prior powder boundary (PPB) oxides present in SA508 powder. The intense sensitization occurred from the formation of M 23 C 6 carbides, consequently from the slow cooling after PM-HIP in P316L-B508. Post-HIP heat treatments were explored to reduce the distance of carbide formation; however, the heat treatment could not eliminate the carbides. The experimental results were compared to the diffusion couple simulation as a function of carbide formation with distance. The analysis also showed the high hardness at the bimetallic interface was primarily contributed by solid solution strengthening. In conclusion, the direct joining of P316L-B508 and P508–B316L via PM-HIP was deemed to be unfeasible, and a transitional material is necessary to impede the diffusion of carbon.

316L stainless Steel↗

NASA NTRSDate not supplied

The Measurement of Shear Strain in Impact Ice Using a Modified Lap Joint Test and Digital Image Correlation

The results of ice adhesion testing efforts are typically quantified using the maximum shear stress sustained at the interface before the ice detaches from the underlying substrate. While this singular value can be useful for understanding the role icing wind tunnel conditions and substrate surface properties have on the strength of the ice-substrate interface, it does not capture the mechanical behavior of the ice during an experiment. To better understand the deformation of the ice sample and ice-substrate interface during testing, digital image correlation was applied to the lap-joint shear test methodology utilized at NASA Glenn Research Center. Preparation of the sample surface for digital image correlation, initial parsing of the correlation data, and the time synchronization of data from multiple sources are discussed. Using the directional components of deformation measured via digital image correlation, a novel approach to calculating the interfacial shear strain is presented. Results from analyzing several impact ice samples consistently reveals a non-linear response in the ice during mechanical loading which occurs prior to sample delamination, a behavior not observable in the force and displacement data gathered from the testing apparatus. Both the full and small angle forms of the engineering shear strain are evaluated, with the full shear strain form providing considerably lower noise levels. The transition of sample response from near the interface to the bulk behavior of the ice under shear loading is discussed with results from several samples being presented.

Ice adhesion↗

NASA NTRSDate not supplied

The Measurement of Shear Strain in Impact Ice Using a Modified Lap Joint Test and Digital Image Correlation

: Ice Adhesion, Digital Image Correlation, Experim↗