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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15

Mechanical studies of the solid electrolyte interphase on anodes in lithium and lithium ion batteries

A stable solid electrolyte interphase (SEI) layer is key to high performing lithium ion batteries for metrics such as calendar and cycle life. The SEI must be mechanically robust to withstand large volumetric changes in anode materials such as lithium and silicon, so understanding the mechanical properties and behavior of the SEI is essential for the rational design of artificial SEI and anode form factors. The mechanical properties and mechanical failure of the SEI are challenging to study, because the SEI is thin at only ~ 10 – 200 nm thick and is air sensitive. Furthermore, the SEI changes as a function of electrode material, electrolyte and additives, temperature, potential, and formation protocols. A variety of in situ and ex situ techniques have been used to study the mechanics of the SEI on a variety of lithium ion battery anode candidates; however, there hasn't been a succinct review of the findings thus far. Because of the difficultly of isolating the true SEI and its mechanical properties, there have been a limited number of studies that can fully de-convolute the SEI from the anode it forms on. A review of past research will be helpful for culminating current knowledge and helping to inspire new innovations to better quantify and understand the mechanical behavior of the SEI. This review will summarize the different experimental and theoretical techniques used to study the mechanics of SEI on common lithium ion battery anodes and their strengths and weaknesses.

25 ENERGY STORAGE↗

Transitory sensitivity in automatic chemical kinetic mechanism analysis

Abstract Detailed chemical kinetic mechanisms are necessary for resolving many important chemical processes. As the chemistry of smaller molecules has become better grounded and quantum chemistry calculations have become cheaper, kineticists have become interested in constructing progressively larger kinetic mechanisms to model increasingly complex chemical processes. These large kinetic mechanisms prove incredibly difficult to refine and time‐consuming to interpret. Traditional sensitivity analysis on a large mechanism can range from inconvenient to practically impossible without special techniques to reduce the computational cost. We first present a new time‐local sensitivity analysis we term transitory sensitivity analysis. Transitory sensitivity analysis is demonstrated in an example to accurately identify traditionally sensitive reactions at an 18,000x speed up over traditional sensitivities. By fusing transitory sensitivity analysis with more traditional time‐local branching, pathway, and cluster analyses, we develop an algorithm for efficient automatic mechanism analysis. This automatic mechanism analysis at a time point is able to identify the reactions a target is most sensitive to using transitory sensitivity analysis and then propose hypotheses why the reaction might be sensitive using branching, pathway, and cluster analyses. We implement these algorithms within the reaction mechanism simulator (RMS) package, which enables us to report the automatic mechanism analysis results in highly readable text formats and in molecular flux diagrams.

Johnson, Matthew S.↗

Small-scale mechanical testing and characterization of fuel cladding chemical interaction between HT9 cladding and advanced U-based metallic fuel alloy

Fuel cladding chemical interactions (FCCI) occurred on the interface between the nuclear metal fuel and cladding is the primary cause of cladding wastage, weakening cladding mechanical integrity, and placing fuel and cladding at risk. Although the microstructural and phase information of FCCI has been fairly understood, mechanical properties remain less studied due to limited reaction volume. Here, through a combining of advanced electron microscopy characterizations and small-scale mechanical testing techniques, including indentation and micro-tensile testing, this study investigated the microscale mechanical properties of FCCI between the ferritic/martensitic (F/M) HT9 cladding and an advanced Uranium (U)-based metallic fuel irradiated at the Advanced Test Reactor to 2.2% FIMA with peak inner cladding temperature reached to 650 °C. Mechanical testing results show significant hardening and embrittlement in the FCCI region. The brittle fracture of FCCI specimen is mainly attributed to the formation of nano-crystallized intermetallic σ-FeCr phase. Whereas mechanical softening was revealed in the unreacted HT9 matrix due to irradiation-induced microstructural and microchemical evolution, specifically, the disappearance of martensitic lath structure and the formation of Fe 2 Mo Laves phase precipitation which consumed the solid solution strengthening Mo from the F/M HT9 matrix. Due to the achieved high cladding temperature, this fuel pin is of particular significance for revealing the high-temperature irradiation effect on the mechanical properties of HT9 cladding. Therefore, the outcomes of this study are expected to contribute to the development of multi-scale mechanical behavior modeling of HT9 cladding for Generation IV reactors which requires cladding to run at higher temperature (above 600 ?).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Computational modeling of coupled mechanical damage and electrochemistry in ternary oxide composite electrodes

Performance degradation of ternary layered oxide cathodes largely originates from their loss of structural integrity in cyclic usage. Mechanical damage, such as intergranular fracture of the active particles, is not only a mechanical cleavage process but also interferes with electrochemical kinetics such as infiltration of liquid electrolyte, surface corrosion of the constituent primary particles, and may eventually isolate the primary grains from the electron conducting network. Here, in this work, we develop a computational framework that integrates electrochemistry of a LiNi x Mn y Co 1−x−y O 2 (NMC) composite cathode with mechanical damage of the active particles. To fully examine the intricate chemomechanical behavior of the electrode, we evaluate the effects of the anisotropic material properties, the influence of mechanical potential on Li transport, and the concurrent intergranular fracture and electrolyte penetration along the grain boundaries upon multiple cycles. Electrolyte infiltration benefits capacity retention but aggravates further mechanical damage by corrosion. Structural failure mostly occurs in the first charging due to the anisotropic mechanical strain between the primary grains, while the resulting damage remains stable in the later few cycles. The results are consistent with experimental observations and the integration of electrochemistry and mechanical failure enables a step further understanding of the complex mechanism of battery degradation.

Battery degradation↗

Transition Path Sampling Study of the Feruloyl Esterase Mechanism

Serine hydrolases cleave peptide and ester bonds and are ubiquitous in nature, with applications in biotechnology, in materials, and as drug targets. The serine hydrolase two-step mechanism employs a serine–histidine–aspartate/glutamate catalytic triad, where the histidine residue acts as a base to activate poor nucleophiles (a serine residue or a water molecule) and as an acid to allow the dissociation of poor leaving groups. This mechanism has been the subject of debate regarding how histidine shuttles the proton from the nucleophile to the leaving group. To elucidate the reaction mechanism of serine hydrolases, we employ quantum mechanics/molecular mechanics-based transition path sampling to obtain the reaction coordinate using the Aspergillus niger feruloyl esterase A (AnFaeA) as a model enzyme. The optimal reaction coordinates include terms involving nucleophilic attack on the carbonyl carbon and proton transfer to, and dissociation of, the leaving group. During the reaction, the histidine residue undergoes a reorientation on the time scale of hundreds of femtoseconds that supports the “moving histidine” mechanism, thus calling into question the “ring flip” mechanism. We find a concerted mechanism, where the transition state coincides with the tetrahedral intermediate with the histidine residue pointed between the nucleophile and the leaving group. Moreover, motions of the catalytic aspartate toward the histidine occur concertedly with proton abstraction by the catalytic histidine and help stabilize the transition state, thus partially explaining how serine hydrolases enable poor nucleophiles to attack the substrate carbonyl carbon. Rate calculations indicate that the second step (deacylation) is rate-determining, with a calculated rate constant of 66 s –1 . Altogether, these results reveal the pivotal role of active-site dynamics in the catalytic mechanism of AnFaeA, which is likely similar in other serine hydrolases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

New Mechanism for Yield Point Phenomena

Yield point phenomena (YPP) are widely attributed to discrete dislocation locking by solute atmospheres. An alternate YPP mechanism was recently suggested by simulations of Ta single crystals without any influence of solutes or discrete dislocations. The general meso-scale (GM) simulations consist of crystal plasticity (CP) plus accounting for internal stresses of geometrically necessary dislocation content. GM predicted the YPP while CP did not, suggesting a novel internal stress mechanism. The predicted YPP varied with crystal orientation and boundary conditions, contrary to expectations for a solute mechanism. The internal stress mechanism was probed by experimentally deforming oligocrystal Ta samples and comparing the results with independent GM simulations. Strain distributions of the experiments were observed with high-resolution digital image correlation. A YPP stress–strain response occurred in the 0–2% strain range in agreement with GM predictions. Shear bands appeared concurrent with the YPP stress–strain perturbation in agreement with GM predictions. At higher strains, the shear bands grew at progressively slower rates in agreement with GM predictions. It was concluded that the internal stress mechanism can account for the existence of YPP in a wide variety of materials including ones where interstitial-dislocation interactions and dislocation transient avalanches are improbable. Furthermore, the internal stress mechanism is a CP analog of various micro-scale mechanisms of discrete dislocations such as pile-up or bow-out. It may operate concurrently with strain aging, or either mechanism may operate alone. A suggestion was made for a future experiment to answer this question.

42 ENGINEERING↗

Mechanical morphotype switching as an adaptive response in mycobacteria

Invading microbes face a myriad of cidal mechanisms of phagocytes that inflict physical damage to microbial structures. How intracellular bacterial pathogens adapt to these stresses is not fully understood. Here, we report the discovery of a virulence mechanism by which changes to the mechanical stiffness of the mycobacterial cell surface confer refraction to killing during infection. Long-term time-lapse atomic force microscopy was used to reveal a process of “mechanical morphotype switching” in mycobacteria exposed to host intracellular stress. A “soft” mechanical morphotype switch enhances tolerance to intracellular macrophage stress, including cathelicidin. Both pharmacologic treatment, with bedaquiline, and a genetic mutant lacking uvrA modified the basal mechanical state of mycobacteria into a soft mechanical morphotype, enhancing survival in macrophages. Our study proposes microbial cell mechanical adaptation as a critical axis for surviving host-mediated stressors.

59 BASIC BIOLOGICAL SCIENCES↗

ForceGen: End-to-end de novo protein generation based on nonlinear mechanical unfolding responses using a language diffusion model

Through evolution, nature has presented a set of remarkable protein materials, including elastins, silks, keratins and collagens with superior mechanical performances that play crucial roles in mechanobiology. However, going beyond natural designs to discover proteins that meet specified mechanical properties remains challenging. Here, we report a generative model that predicts protein designs to meet complex nonlinear mechanical property-design objectives. Our model leverages deep knowledge on protein sequences from a pretrained protein language model and maps mechanical unfolding responses to create proteins. Via full-atom molecular simulations for direct validation, we demonstrate that the designed proteins are de novo, and fulfill the targeted mechanical properties, including unfolding energy and mechanical strength, as well as the detailed unfolding force-separation curves. Our model offers rapid pathways to explore the enormous mechanobiological protein sequence space unconstrained by biological synthesis, using mechanical features as the target to enable the discovery of protein materials with superior mechanical properties.

59 BASIC BIOLOGICAL SCIENCES↗

Electro-Thermo-Mechanical (ETM) Study on Submarine Dynamic Power Cables (SDPC) for Offshore Wind Transmission

Understanding the failure mechanisms of submarine dynamic power cables (SDPC) is critical for innovative design to meet the 2035 cost reduction target of U.S. DOE Floating Offshore Wind Shot. This is important because the current design suffers a significant failure rate in the field. This project conducted a systematic electro-thermo-mechanical (ETM) experimental study on the power cores extracted from a 15kV power cable with three cores of copper conductor, ethylene propylene rubber (EPR) insulation, and continuously corrugated welded aluminum armor (CCWA). An ETM testing system was developed by integrating a high voltage (HV) amplifier, two ceramic heaters, and a rod-plate transverse compression setup into a mechanical testing machine. Increasing temperature from room temperature (RT, 22 degree C) to 90 degree C resulted in the 67% decrease in the failure mechanical load as defined by the dielectric breakdown. Under creep mechanical loading, the dielectric breakdown time was decreased by 70% for a given mechanical load when the specimen temperature increased from RT to 90oC. The failure strain in both monotonic and creep mechanical loading modes was related to the maximum mechanical load applied. Although the dielectric breakdown occurred in the ETM test, the post-test measurement revealed an impressive recovery of electric resistance. The failure analysis on cross section of tested specimens indicated a sizable gap across insulation layer near the area between copper conductor and loading rod, which apparently resulted from online dielectric failure and offline elastic recovery of components including conductor and insulation layer.

17 WIND ENERGY↗

A concurrent irradiation-mechanics multiscale coupling model

The vast majority of our current knowledge regarding the basic mechanisms controlling irradiation effect on mechanical properties is based almost entirely on the results of post-irradiation experiments or theoretical models. However, the concurrent effects of irradiation, mechanical stress, and thermal damage on the failure phenomena of materials and components remain largely unexplored due to its internal multiscale-multiphysics coupling nature. Here, we present here a concurrent irradiation-mechanics multiscale coupling model. The concurrent evolutions of nanoscale irradiation defect clusters, microscale dislocation configurations, and mechanical responses are well captured based on coupling cluster dynamics, discrete dislocation dynamics, and the finite element methods using an effective time marching scheme. Model predictions of defect densities and size are in general agreement with experimental observations. Irradiation hardening is shown to take place also in samples undergoing concurrent irradiation-mechanical loading, similar to samples tested post-irradiation. However, the occurrence of plastic flow localization and dislocation channel formation is not accompanied with apparent yield drop (softening) under concurrent irradiation-mechanical loading conditions, which is different from the post-irradiation case.

42 ENGINEERING↗

Origin of mechanical and dielectric losses from two-level systems in amorphous silicon

Amorphous silicon contains tunneling two-level systems, which are the dominant energy loss mechanisms for amorphous solids at low temperatures. These two-level systems affect both mechanical and electromagnetic oscillators and are believed to produce thermal and electromagnetic noise and energy loss. However, it is unclear whether the two-level systems that dominate mechanical and dielectric losses are the same; the former relies on the coupling between phonons and two-level systems, with an elastic field coupling constant γ while the latter depends on a two-level systems dipole moment p0, which couples to the electromagnetic field. Mechanical and dielectric loss measurements as well as structural characterization were performed on amorphous silicon thin films grown by electron beam deposition with a range of growth parameters. Samples grown at 425 °C show a large reduction of mechanical loss (34 times) and a far smaller reduction of dielectric loss (2.3 times) compared to those grown at room temperature. Additionally, mechanical loss shows lower loss for thicker films, while dielectric loss shows lower loss for thinner films. Overall, analysis of these results indicate that mechanical loss correlates with atomic density, while dielectric loss correlates with dangling-bond density, suggesting a different origin for these two energy dissipation processes in amorphous silicon.

36 MATERIALS SCIENCE↗

Two–Photon Polymerized Shape Memory Microfibers: A New Mechanical Characterization Method in Liquid

Two-photon polymerization (TPP) is widely used to create 3D micro- and nanoscale scaffolds for biological and mechanobiological studies, which often require the mechanical characterization of the TPP fabricated structures. To satisfy physiological requirements, most of the mechanical characterizations need to be conducted in liquid. However, previous characterizations of TPP fabricated structures are all conducted in air due to the limitation of conventional micro- and nanoscale mechanical testing methods. In this study, a new experimental method is reported for testing the mechanical properties of TPP-printed microfibers in liquid. The experiments show that the mechanical behaviors of the microfibers tested in liquid are significantly different from those tested in air. By controlling the TPP writing parameters, the mechanical properties of the microfibers can be tailored over a wide range to meet a variety of mechanobiology applications. In addition, it is found that, in water, the plasticly deformed microfibers can return to their predeformed shape after tensile strain is released. The shape recovery time is dependent on the size of microfibers. The experimental method represents a significant advancement in mechanical testing of TPP fabricated structures and may help release the full potential of TPP fabricated 3D tissue scaffolds for mechanobiological studies.

36 MATERIALS SCIENCE↗

Mechanical properties of an Al 10 Nb 20 Ta 15 Ti 30 V 5 Zr 20 A2/B2 refractory superalloy and its constituent phases

Refractory superalloys (RSAs) are a new class of high-temperature structural materials consisting of a nanometer-sized mixture of two coherent A2 (disordered BCC) and B2 (ordered) phases. While these RSAs typically exhibit superior mechanical properties at elevated temperatures, they suffer from limited plasticity at lower temperatures, often attributed to the continuous ordered B2 matrix in these two-phase alloys. To knowledgably control the microstructure and mechanical properties of these alloys, the properties of the constitutive phases in RSAs should be known. Currently this information is absent. Here, in the present work, the microstructure and mechanical properties (at 20–1200 °C) of a candidate Al 0.5 NbTa 0.8 Ti 1.5 V 0.2 Zr RSA and two single-phase alloys, which compositions correspond to the compositions of the A2 and B2 phases in the selected RSA, are reported. Interestingly, and quite unexpectedly, the intrinsic mechanical behavior of the constituent A2 and B2 phases, deciphered for the first time in the present study, revealed that they are softer and substantially more ductile than the parent two-phase RSA. Furthermore, the ordered B2 phase exhibits a deformation twinning mechanism leading to twinning induced plasticity (TWIP) coupled with a low APB energy and activity of 1/2<111> dislocations. These mechanisms are thought to be responsible for the high plasticity of the ordered B2 phase. The results presented here question the current assumption that the ordered B2 phase in these RSAs has limited plasticity and strongly indicate that the nature of the B2/A2 interface boundaries and coherency strengthening play an important role in controlling the mechanical properties of the two-phase RSA.

36 MATERIALS SCIENCE↗

Winds of fortune? Understanding the geographic, sociodemographic, and temporal distribution of benefit mechanisms from land-based wind projects in the United States

Despite decades of research on factors shaping local responses to wind development, there is relatively little known about benefit mechanisms (e.g., agreements, funds, donations) used by developers in the U.S. land-based wind sector. To address this gap, we collected benefit mechanism data across all current utility-scale land-based wind projects installed between 1982 and 2024 (n = 1047), finding that just under one-third of projects had a benefit mechanism attached to them. We find the use of benefit mechanisms has become more common over time, is associated with larger projects, and varies by region. In terms of host community characteristics, the use of benefit mechanisms is associated with characteristics like higher education level, higher percent white, higher percent Republican, higher decision-making capacity, lower unemployment rate, and higher poverty rate. Building on a theoretical framework of purposes, we discuss what these findings could suggest about the motivations driving developers' use of these mechanisms, such as increasing local acceptance of a wind project or supporting distributive fairness. This first-of-its-kind study builds a comprehensive understanding of how benefit mechanisms have been used in the U.S. wind industry throughout its history, which can inform future approaches to benefit-sharing across sectors.

17 WIND ENERGY↗

Modeling of fluid injection-induced fault reactivation using coupled fluid flow and mechanical interface model

The present study is aimed at developing a numerical model to reproduce coupled hydro-mechanical processes associated with fault reactivation by fluid injection in low permeability rock, as part of the DECOVALEX-2019 project Task B. We proposed a modeling approach for simulating the processes using the TOUGH-FLAC simulator, and modeled a fault reactivation experiment conducted at Mont Terri Rock Laboratory in Switzerland. The first step of the study involved benchmark calculations considering a simplified fault plane and geometry. Fluid flow along a fault was modeled using elements of aperture-sized thickness on the basis of Darcy's law and the cubic law in TOUGH2, whereas the mechanical behavior of a single fault was represented by zero-thickness interface elements in FLAC3D upon which a slip and/or separation is allowed. A methodology to connect a TOUGH2 volume element to a FLAC3D interface element was developed for handling the hydro-mechanical interactions on the fault during fluid injection. Two different fault models for describing the evolutions of hydraulic aperture by elastic fracture opening and failure-induced aperture increase were considered in the benchmark calculations. In the coupling process, the changes in geometrical features and hydrological properties induced by mechanical deformation were continuously updated. The transient responses of the fault and host rock to stepwise pressurization were examined during the simulation. The hydro-mechanical behavior, including the injection flow rate, pressure distribution around the borehole, stress conditions, and displacements in normal and shear directions were monitored in the surrounding rock and along the fault. The results of benchmark calculations suggest that the developed model reasonably represents the hydro-mechanical behavior of a fault and the surrounding rock. This modeling approach was applied to the fault reactivation experiment of the Mont Terri Rock Laboratory. In this interpretive modeling, a parametric study was conducted to examine the effects of input parameters regarding in situ stress and fault properties on the hydro-mechanical responses of the fault to water injection. Then, an optimal parameter set to reproduce the field experiment results was chosen by trial-and-error. The injection flow rate and pressure response during fault reactivation closely matched those obtained at the site, which indicates the capability of the model to appropriately capture the progressive pathway evolution during fault reactivation tests at the site. Finally, the anchor displacements were overestimated by the model, but a fair agreement was obtained in terms of the order of magnitude and the variation tendency.

58 GEOSCIENCES↗

Insight into the deformation features and capacity loss mechanisms of lithium-ion pouch cells under spherical indentation conditions

Mechanical deformation under extreme conditions is one of the important reasons for the failure of lithium-ion batteries in automotive application. However, the deformation features and component failure of lithium-ion cells to external loading has never been a design consideration. Here, in this study, we conduct spherical indentation tests on a dozen of lithium-ion cells with different capacities under different control mode conditions to investigate their deformation features and capacity loss mechanisms. The experimental results show that, under mechanical deformation conditions, internal faults of cells occur in stages, and energy accumulation and sudden release are two key processes of cell's mechanical failure. The cells' state of charge is the main factor affecting their thermal runaway behaviors. In addition, a finite element model is developed to simulate the deformation features and the failure mechanism of key components of lithium-ion pouch cells; the 3D x-ray computed tomography is employed to demonstrate its internal configuration. With this model, the force-strain response, the deformation features as well as the size of the failure area of lithium-ion cells under spherical indentation conditions are accurately predicted. In 3D x-ray computed tomography images, unique mud cracks in cooper current collector are observed, and the influence mechanisms of the isolated fragments on the cell capacities are revealed. These results may provide useful information for the mechanical structure design of the components of lithium-ion pouch cells.

25 ENERGY STORAGE↗

Thermo-mechanical characterization of shale using nanoindentation

Abstract Shale can be a potential buffer for high-level radioactive nuclear wastes. To be an effective buffer while subject to waste heat, shale's mechanical response at elevated temperature must be known. Many researchers have experimentally characterized the mechanical behavior of various shales at different length scales in adiabatic conditions. However, its mechanical performance at elevated temperatures at the nano-scale remains unknown. To investigate the temperature dependency of nanomechanical properties of shale, we conducted both experimental and numerical studies. In this study, we measured mechanical and fracture properties of shale, such as hardness, elastic modulus, anisotropy, and fracture toughness from 25 °C up to 300 °C at different bedding planes. Statistical analysis of the results suggests that hardness and fracture toughness significantly increased at temperatures from 100 to 300 °C; while, temperature does not have a significant impact on elastic modulus. Data also shows that the bedding plane orientations have a substantial impact on both mechanical and fracture properties of shale at the nano-scale leading to distinct anisotropic behavior at elevated temperature below 100 °C. Additionally, we numerically investigated the mechanical performance of the shale samples at room temperature to gain an insight into its mechanical response through the thickness. Numerical results were validated against the experimental results, confirming the simulation can be used to predict shale deformation at the nano-scale or potentially be used in multi-scale simulations.

36 MATERIALS SCIENCE↗

Computational Elucidation of Mechanical Degradation in NMC Cathodes: Impact on Cell Performance

Next-generation lithium ion batteries are expected to demonstrate superior energy and power density with longer cycle life for successful electrification of the automobile, aviation, and marine industries. Adoption of lithium metal anodes with solid electrolytes can help to achieve that goal given that the dendrite-related issues are solved eventually. Another possibility is to use Ni-rich high-capacity NMC cathode materials with liquid and/or solid electrolytes, which presently experiences rapid capacity fade while charged to higher voltages. Several mechanical and chemical degradation mechanisms are active within these NMC-based cathode particles. Recent experimental research activities attempted to correlate the mechanical damage with the capacity fade experienced by Ni-rich LiNi x Mn y Co z O 2 (x+y+z = 1) (NMC) cathodes. Here, a computational framework is developed in this study capable of quantifying the evolution of inter primary particle and cathode/electrolyte interfacial fracture experienced by the poly- and single-crystalline NMC cathodes during charge/discharge operation. Influences of mechanical degradation on the overall cell capacity, while operating with liquid and/or solid electrolytes, are successfully characterized. Decreasing the size of the cathode primary particles, or the size of the single-crystalline cathodes, can mitigate the overall mechanical degradation, and subsequent capacity fade, experienced by NMC cathodes. The developed theoretical methodology can help the engineers and scientists to better understand the mechanical degradation mechanism prevalent in Ni-rich NMC cathodes and build superior lithium ion-based energy storage devices for the application in next-generation devices.

25 ENERGY STORAGE↗