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At least 775 records · Page 43

A Multi-Scale Computational Platform for Predictive Modeling of Corrosion in Al-Steel Joints (Final Report)

The research team proposed to develop innovative multi-scale models to predict corrosion and the resulting mechanical performances in aluminum-steel joints. The methods of joining considered are resistance spot welding, self-piercing riveting, and rivet-welding, all suitable for mass production applications. The multi-scale models integrate high throughput first-principle calculations based on density functional theory (DFT), high throughput calculation of phase diagrams (CALPHAD) modeling, and finite element method (FEM) simulations. These models are to be validated through laboratory experiments. Furthermore, the models are available as open source so as to enable scientists and engineers in the community to adapt and contribute to the development and application. The approaches rely on the research team’s extensive experience on the prediction of properties of individual phases at finite temperatures and variable compositions through DFT calculations, and our broad expertise on dissimilar material joining and their corrosion. The proposed computational framework enables high throughput computations for improved predictions of corrosion and the associated mechanical performance in dissimilar material joints, resulting in significant reduction in computational time needed by the current state-of-the-art methods. With the participation of researchers from three universities, an auto manufacturer, two manufacturing technology/equipment suppliers, and a software developer/vendor, the interdisciplinary research team applies the technical development on both phase-based modeling and laboratory experiments into the automobile body joining processes for validation and technology demonstration. The global cost of corrosion was estimated at about 3.4% of the global GDP in 2013. By using available corrosion control practices, it is estimated a saving between 15-35% of the cost of corrosion. In the U.S., more than $276 billion is spent repairing corrosion damage. Prediction of the corrosion and its impact on performance of the dissimilar material joints is critical for reducing the massive number of the current corrosion-based recalls for automobiles. Thus, the project goal is to develop models to enable predictive maintenance and end-of-life planning of multi-metal joints with risk of corrosion under different conditions such as exposure to high temperatures in summer and salt solutions in winter, quantified through its pH. An academia-industry consortium led by the University of Michigan and including Pennsylvania State University, University of Illinois Urbana-Champaign, University of Georgia, General Motors Company, Livermore Software Technology Corporation, and Optimal Process Technologies, LLC. created multi-scale models for prediction of corrosion in aluminum-steel joint structures such of them used in vehicle subassemblies – chassis and transmission systems. Starting from the first principle calculations, the team developed mathematical and data-driven models to predict the metallic components, which are formed during joining of two metals, for example aluminum and steel - a lightweight multilateral system which is currently used in more than 60% car bodies. These models were used for simulating chemical reactions that are happening when the joining metallic components are exposed to high temperatures and different pH values. The team was able to predict how the corrosion installs on the metallic components and how they lead to a sudden failure of components in cars. Newly developed machine learning algorithms combining Science, Technology, Engineering and Math disciplines, advanced finite element simulation and experimental validations have been integrated in a platform for prediction of the corrosion evolution and prediction the failure of joints under mechanical loadings and fatigue. Moreover, based on machine learning and inverse analysis, the team proposed solutions for designing new metallic alloys less susceptible to corrosion when joining multi-material assembles. An average of 4% error compared with experiments was achieved for the most common joints that are used in vehicle subassemblies.

36 MATERIALS SCIENCE↗

The Pressure Distribution over the Horizontal Tail Surfaces of an Airplane II

This investigation was undertaken to determine whether the results obtained upon model tail surfaces can be used to accurately predict loads upon the full-sized tail; and also to find the distribution of load when large elevator angles are used, as the loads from such angles can not be obtained readily in free flight. The method consisted in using a metal horizontal tail surface inside of which small air passages, connecting with a series of holes in the surface, led the pressure off from the tail in rubber tubes. In this way the pressure at each of these holes was measured by a manometer at several angles of attack and several to the loading under similar conditions in the full-sized airplane and the manner of distribution is quite similar in the two cases when there is no slip stream.

Norton, F H↗

Evaluation of bearing mounting design and excessive wear phenomena

The effect of bearing thermal growth on the effectiveness of the bearing preload springs on the space shuttle main engine high pressure oxygen turbopump (SSME HPTOP) were examined. The SSME HPTOP turbine end bearings, preload spring, and bearing mounting design were evaluated relative to spalling, excessive ball wear, possible thermal problems, and cage delamination. The magnitude of the thermal stresses required to cause high levels of ball wear were calculated. Plots of maximum sheer stress and maximum reversing shear versus the axial load for the 57 mm SSME HPTOP bearing were created. A plot of the bearing thermal growth versus preload spring deflection was generated. It was determined that metallic wear, rather than thermal growth, caused enlargement of the contact zone between ball and races, that high fatigue-inducing shear stresses are generated under increased loads, and that at temperatures between 100 and 150 deg C, the springs bottom out and very high loads are developed in the bearing. Allowance for adequate spring movement after assembly is recommended.

Kannel, J. W.↗

Pit growth kinetics in aluminum: effects of salt loading and relative humidity

Abstract The growth kinetics of localized corrosion, e.g. pits, in corrosive environments often controls the service life of metallic components. Yet, our understanding of these kinetics is largely based on coupon-level, e.g. mass-loss, studies which provide limited insights into the evolution of individual damage events. It is critical to relate observed cumulative loss trends, such as links between changing humidity and mass loss rates, to the growth kinetics of individual pits. Towards this goal, we leverage in-situ X-ray computed tomography to measure the growth rates of over sixty pits in aluminum in four different humid, chloride environments over ≈3 days of exposure. Pit growth rates and final volumes increased with increasing droplet volume, which was observed to increase with increasing humidity and salt loading. Two factors, droplet spreading and oxide jacking, dramatically increased pit growth rates and final volumes.

Noell, Philip J. (ORCID:0000000346998999)↗

Evidence of non-isentropic release from high residual temperatures in shocked metals measured with ultrafast x-ray diffraction

Shock experiments are widely used to understand the mechanical and electronic properties of matter under extreme conditions. However, after shock loading to a Hugoniot state, a clear description of the post-shock thermal state and its impacts on materials is still lacking. We used diffraction patterns from 100-fs x-ray pulses to investigate the temperature evolution of laser-shocked Al–Zr metal film composites at time delays ranging from 5 to 75 ns driven by a 120-ps short-pulse laser. We found significant heating of both Al and Zr after shock release, which can be attributed to heat generated by inelastic deformation. A conventional hydrodynamic model that employs (i) typical descriptions of Al and Zr mechanical strength and (ii) elevated strength responses (which might be attributed to an unknown strain rate dependence) did not fully account for the measured temperature increase, which suggests that other strength-related mechanisms (such as fine-scale void growth) could play an important role in thermal responses under shock wave loading/unloading cycles. Our results suggest that a significant portion of the total shock energy delivered by lasers becomes heat due to defect-facilitated plastic work, leaving less converted to kinetic energy. This heating effect may be common in laser-shocked experiments but has not been well acknowledged. High post-shock temperatures may induce phase transformation of materials during shock release. Another implication for the study is the preservability of magnetic records from planetary surfaces that have a shock history from frequent impact events.

42 ENGINEERING↗

Novel Mechanisms for the Formation of Dislocation Cell Patterns in BCC Metal

In this study, we present the first simulation results of the formation of dislocation cell wall microstructures in tantalum subjected to shock loading. Dislocation patterns and cell wall formation are important to understanding the mechanical properties of the materials in which they spontaneously arise, and yet the processing and self-assembly mechanisms leading to their formation are poorly understood. By employing transmission electron microscopy and discrete dislocation dynamics, we propose a new mechanism involving coplanar dislocations and pseudo-dipole mixed dislocation arrays that is essential to the pattern formation process. Our large-scale 3D DDD simulations demonstrate the self-organization of dislocation networks into cell walls in deformed BCC metal (tantalum) persisting at strain ε = 20%. The simulation analysis captures several crucial aspects of how the dislocation cell pattern affects metal plasticity, as observed in experiments. Although experimental evidence is inconclusive regarding whether cell wall formation takes place at the shock front, after the shock, during release, or when the sample has had enough time to relax post-recovery, our simulations indicate cell wall formation occurs after the shock and before release. The extended Taylor hardening composite model effectively considers the non-uniform dislocation density when cell walls form and accurately describes the corresponding flow stress.

36 MATERIALS SCIENCE↗

Evaluation of Composite Structural Materials for Heliostat Cost Reduction

Structures manufactured from steel comprise up to 40% of a CSP heliostat's cost. Composite structures represent a potential opportunity to reduce this cost. A reference heliostat structural model has been created with a reflector area of 25m 2 . The design, constructed of low-carbon steel, pro-vides baseline deflection and stiffness under a 21 m/s operating wind speeds. Wind loads on the tracker structure are determined for both operating and stow conditions. An established roster of suitable metal alternative materials is considered including: glass, basalt, and carbon reinforced polymer (GFRP, BFRP, and CFRP respectively). Three heliostat components are investigated: the pylon, torque tube, and the purlin-strut assembly. Composite material properties are substituted for those of steel, and the beams are re-sized to match the original steel components' deflection under given wind loads. Weight and cost changes resulting from this resizing are evaluated. It is found that GFRP and BFRP represent a 3X–6X cost premium for the same operating deflection character-istics as steel across all three investigated component classes; with weight reduction only achieved for the purlin-strut assembly. While CFRP components can achieve approximately 25–75% weight savings depending on the application, this comes with a 9X–14X cost increase over the steel base-line for tube-type structures and roughly 5X cost increase when replacing c-channel structures. This work does not rule out the possibility of cost savings when the heliostat design and kinematics to take advantage of composites' specific properties.

14 SOLAR ENERGY↗

Research study on multi-KW-DC distribution system

A detailed definition of the HVDC test facility and the equipment required to implement the test program are provided. The basic elements of the test facility are illustrated, and consist of: the power source, conventional and digital supervision and control equipment, power distribution harness and simulated loads. The regulated dc power supplies provide steady-state power up to 36 KW at 120 VDC. Power for simulated line faults will be obtained from two banks of 90 ampere-hour lead-acid batteries. The relative merits of conventional and multiplexed power control will be demonstrated by the Supervision and Monitor Unit (SMU) and the Automatically Controlled Electrical Systems (ACES) hardware. The distribution harness is supported by a metal duct which is bonded to all component structures and functions as the system ground plane. The load banks contain passive resistance and reactance loads, solid state power controllers and active pulse width modulated loads. The HVDC test facility is designed to simulate a power distribution system for large aerospace vehicles.

Berkery, E. A.↗

Evaluation of Ti-48Al-2Nb Under Fretting Conditions

An investigation was conducted to examine the fretting behavior of lambda-TiAl (Ti-48Al-2Cr-2Nb) in contact with a nickel-base superalloy (Inconel 718) in air at temperatures from 23 to 550 C. Fretting wear experiments were conducted with 9.4-mm-diameter hemispherical Inconel (IN) 718 pins in contact with Ti-48Al-2Cr-2Nb flats (and the reverse) at loads from 1 to 40 N and fretting frequencies from 50 to 160 Hz with slip amplitudes from 50 to 200 microns for 1 to 20 million fretting cycles. The results were similar for both combinations of pin and flat. Reference fretting wear experiments were also conducted with 9.4-mm-diameter hemispherical Ti-6Al-4V pins in contact with IN718 flats. The interfacial adhesive bonds between Ti-48Al-2Cr-2Nb and IN718 in contact were generally stronger than the cohesive bonds in the cohesively weaker Ti-48Al-2Cr-2Nb. The failed Ti-48Al-2Cr-2Nb subsequently transferred to the IN718 surface at any fretting condition. The wear scars produced on Ti-48Al-2Cr-2Nb contained metallic and oxide wear debris, scratches, plastically deformed asperities, cracks, and fracture pits. Oxide layers readily formed on the Ti-48Al-2Cr-2Nb surface at 550 C, but cracks easily occurred in the oxide layers. Factors including fretting frequency, temperature, slip amplitude, and load influenced the fretting behavior of Ti-48Al-2Cr-2Nb in contact with IN718. The wear volume loss of Ti-48Al-2Cr-2Nb generally decreased with increasing fretting frequency. The increasing rate of oxidation at elevated temperatures up to 200 C led to a drop in wear volume loss at 200 C. However, the fretting wear increased as the temperature was increased from 200 to 550 C. The highest temperatures of 450 and 550 C resulted in oxide film disruption with generation of cracks, loose wear debris, and pits on the Ti-48Al-2Cr-2Nb wear surface. The wear volume loss generally increased as the slip amplitude increased. The wear volume loss also generally increased as the load increased. Increasing slip amplitude and increasing load both tended to produce more metallic wear debris, causing severe abrasive wear in the contacting metals.

Miyoshi, Kazuhisa↗

Use of Less Reactive Materials and More Stable Gases to Reduce Corrosive Wear When Lubricating with Halogenated Gases

The gases CF2Cl-CF2Cl, CF2Cl2, and CF2Br-CF2Br were used to lubricate metals, cermets, and ceramics in this study. One of the criteria for determining the effectiveness of a reactive-gas-lubricated systems is the stability of the halogen-containing gas molecule. The carbon-to-halogen bond in the ethane molecule has extremely good thermal stability superior to the methane analogs (CF2Cl2 and CF2Br2) used in earlier research. For this reason, the ethane compounds CF2Cl-CF2Cl and CF2Br-CF2Br were considered as high-temperature lubricants. Friction and wear studies were made with a hemisphere (3/16-in. rad.) rider sliding in a circumferential path on the flat surface of a rotating disk (21/2-in. diam. ). The specimens of metal alloys, cermets, and ceramics were run In an atmosphere of the various gases with a load of 1200 grams, sliding velocities from 75 to 8000 feet per minute, and temperatures from 75 to 1400 F. The gas CF2Cl-CF2Cl was found to be an effective lubricant for the cermet LT-LB (59.0 Cr, 19.0 Al2O3, 20.0 Mo, 2.0 Ti) and the ceramic Al2O3 sliding on Stellite Star J (cobalt-base alloy) at temperatures to 1400 F. The bromine-containing gas CF2Br-CF2Br was found to give friction and wear values that can be considered to be in a region of effective boundary lubrication for the cermet K175D (nickel-bonded metal carbide) sliding on the metal Hastelloy R-235 (nickel-base alloy) at temperatures to 1200 F.

Buckley, Donald H.↗

Simulation of dislocation evolution in microparticle impacts over a wide range of impact velocities

We report the dynamic loading environment created by high velocity microparticle impacts is very difficult to model. The extremely high strain rates, large deformations, and high temperatures affect the flow stress of the material in ways that standard flow stress models cannot capture. Plastic deformation and strain hardening in metals is controlled by the motion of dislocations. Dislocations can be nucleated, stored as forest dislocations, or be annihilated as loading progresses. A comprehensive accounting of dislocation density change is needed to accurately describe rate and temperature dependent dislocation glide and evolution across the wide rage of loading conditions present in microparticle impact problems. Therefore, we implement and apply a newly proposed flow stress model (Hunter and Preston, 2015, 2022) that is then coupled with mobile and immobile dislocation density evolution equations. This model is implemented in Los Alamos National Laboratory’s hydrodynamics code, FLAG, to model copper-on-copper microparticle impacts. This new strength model allows for accurate simulation of particle rebound and flattening across a wide range of impact velocities.

36 MATERIALS SCIENCE↗

Adhesion and friction of single-crystal diamond in contact with transition metals

An investigation was conducted to examine the adhesion and friction of single-crystal diamond in contact with various transition metals and the nature of metal transfer to diamond. Sliding friction experiments were conducted with diamond in sliding contact with the metals yttrium, titanium, zirconium, vanadium, iron, cobalt, nickel, tungsten, platinum, rhenium and rhodium. All experiments were conducted with loads of 0.05 to 0.3 N, at a sliding velocity of 0.003 m per minute, in a vacuum of 10 to the -8th Pa, at room temperature, and on the (111) plane of diamond with sliding in the 110 line type direction. The results of the investigation indicate that the coefficient of friction for diamond in contact with various metals is related to the relative chemical activity of the metals in high vacuum. The more active the metal, the higher the coefficient of friction. All the metals examined transferred to the surface of diamond in sliding.

Miyoshi, K.↗

Tuned Reactivity at the Lithium Metal–Argyrodite Solid State Electrolyte Interphase

Thin intermetallic Li 2 Te–LiTe 3 bilayer (0.75 µm) derived from 2D tellurene stabilizes the solid electrolyte interphase (SEI) of lithium metal and argyrodite (LPSCl, Li 6 PS 5 Cl) solid-state electrolyte (SSE). Tellurene is loaded onto a standard battery separator and reacted with lithium through single-pass mechanical rolling or transferred directly to SSE surface by pressing. State-of-the-art electrochemical performance is achieved, e.g., symmetric cell stable for 300 cycles (1800 h) at 1 mA cm -2 and 3 mAh cm -2 (25% DOD, 60 µm foil). Cryo-stage focused ion beam (Cryo-FIB) sectioning and Raman mapping demonstrate that the Li 2 Te–LiTe 3 bilayer impedes SSE decomposition. The unmodified Li–LPSCl interphase is electrochemically unstable with a geometrically heterogeneous reduction decomposition reaction front that extends deep into the SSE. Decomposition drives voiding in Li metal due to its high flux to the reaction front, as well as voiding in the SSE due to the associated volume changes. Analysis of cycled SSE found no evidence for pristine (unreacted) lithium metal filaments/dendrites, implying failure driven by decomposition phases with sufficient electrical conductivity that span electrolyte thickness. In conclusion, DFT calculations clarify thermodynamic stability, interfacial adhesion, and electronic transport properties of interphases, while mesoscale modeling examines interrelations between reaction front heterogeneity (SEI heterogeneity), current distribution, and localized chemo-mechanical stresses.

25 ENERGY STORAGE↗

Activity and selectivity for CO 2 methanation of clusters and nanoplates of ruthenium dispersed on ceria: In-situ studies with XAFS and DRIFTS

The performance of Ru/CeO 2 catalysts under CO 2 hydrogenation conditions was studied using in situ X-ray absorption fine structure (XAFS) and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) to understand the structural evolution and chemical nature of each component under reaction conditions. The catalysts were prepared using a reverse microemulsion method that maximized the dispersion of RuOx particles on ceria. A RuO x → Ru transformation was observed upon exposure of the RuO x /CeO 2 systems to H 2 at 250 °C. For a sample with 5% molar Ru, two-dimensional clusters (2-4 atoms) of Ru formed on top of the ceria support. An increase in the loading of ruthenium to 20% molar led to the formation of nanoplates of the metal 2-3 atomic layers thick. Both Ru structures were highly dispersed on ceria. They were oxidized after exposure to CO 2 at 250 °C. However, under CO 2 /H 2 mixture, they remained in a metallic state as two-dimensional clusters and nanoplates. In situ DRIFTS studies, the 5% and 20% Ru/CeO 2 catalysts showed distinct reaction intermediates when exposed to CO 2 or CO 2 /H 2 (1/4) reaction mixtures. Normalized to the Ru molar percentage, the 5% Ru/CeO 2 system was the most active catalyst exhibiting a selectivity of ~ 60% CH 4 and 40% CO at 250 °C. On the other hand, under the same reaction conditions, the 20% Ru/CeO 2 system was less active but had a CH 4 selectivity close to 80%. In conclusion, these results highlight the importance of the structure of the metallic Ru particles as a factor that determines the catalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Locally Confined Polysulfide-Reactive Electrolytes for Shuttle-Free Sodium–Sulfur Batteries

Sodium-sulfur batteries promise high-energy-density and sustainable electrochemical energy storage but suffer from uncontrolled polysulfides dissolution and high sodium reactivity. These challenges fundamentally originate from poor electrolyte-electrode compatibility. Current electrolyte research inadequately addresses the trade-off between minimal polysulfides solvation and stabilizing sodium interfaces. Here, we present a locally-confined polysulfide-reactive electrolyte strategy that mediates the polysulfide dissolution dynamics and sodium stability by leveraging an electrophilic solvating species with a localized high-concentration electrolyte. This design enables shuttle-free cell operation by synergistically restricting the global solvating power of the electrolyte through intermolecular interactions and locally scavenging sparingly dissolved polysulfides via electrolyte electrophilicity. The precisely confined surface reaction facilitates a protective cathode-electrolyte interface, realizing a quasi-solid-state sulfur conversion in our liquid ether-based electrolyte, which crucially avoids crossover-induced catastrophic sodium-metal degradation. The proposed electrolyte demonstrates long-term cycling of high-mass-loading sulfur cathodes (> 3 mg S cm −2 with commercial carbon host and 70 wt% sulfur content), which afford 710 mA h g −1 over 400 cycles in coin cells and steady pouch cell operation over 180 cycles. Furthermore, this work establishes a scalable electrolyte design protocol that regulates the reaction chemistry of highly reactive electrodes, offering a pathway toward sustainable renewable energy storage.

25 ENERGY STORAGE↗

Thermomechanical Modeling of Copper

The plastic deformation of metals is a dissipative process. Some fraction of the plastic work is converted to heat which, given the temperature dependent response of metals, produces a thermal-mechanical coupling. In various cases, for instance when the loading is dynamic, this interaction can impact the resulting response of a material and/or system. Thus, appropriately capturing the heat generation from plastic work is necessary for various solid mechanics analysis. Determination of the fraction of work converted to heat has been long studied. Recent developments have demonstrated that the fraction is not constant but depends on various state variables. Resolving these features requires combined modeling and experimental studies. To this end, 304L stainless steel – a poor thermal conductor – was recently subjected to such an investigation. Advanced modeling capabilities were deployed to assess novel thermomechanically coupled experiments. As a complement to that study, in the current work a similar investigation is performed on copper – a good thermal conductor – to assess performance on the opposite end of the spectrum. The current document discusses these modeling efforts.

36 MATERIALS SCIENCE↗

Energy absorption mechanisms during crack propagation in metal matrix composites

The stress distributions around individual fibers in a unidirectional boron/aluminum composite material subjected to axial and transverse loadings are being studied utilizing a generalized plane strain finite element analysis. This micromechanics analysis was modified to permit the analysis of longitudinal sections, and also to incorporate crack initiation and propagation. The analysis fully models the elastoplastic response of the aluminum matrix, as well as temperature dependent material properties and thermal stress effects. The micromechanics analysis modifications are described, and numerical results are given for both longitudinal and transverse models loaded into the inelastic range, to first failure. Included are initially cracked fiber models.

Murphy, D. P.↗