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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Optimization and Comparison of Modern Offshore Wind Turbine Generators Using GeneratorSE 2.0

As the offshore wind industry keeps growing at a rapid pace, developers are bracing themselves for a huge demand in critical rare earth metals which will threaten an already vulnerable supply chain. The wind energy industry is addressing this problem by investing in modern generator technologies that employ magnets with reduced rare earth content and high-field magnets enabled by rare-earth-free superconductors. In this paper we introduce the National Renewable Energy Laboratory's newly advanced GeneratorSE 2.0, which is a design and optimization tool that was developed to investigate the feasibility of such modern generators. Two direct-drive generator topologies with different magnet materials and mounting arrangements are investigated: an outer-rotor, V-shaped interior permanent magnet generator, and an inner-rotor normally conducting armature, paired with a low-temperature superconducting field with race-track coils. These technologies were evaluated for a range of power ratings between 15 and 25 MW, which represent the next generation of offshore wind turbines for both fixed-bottom and floating applications. The analyses indicate a new trend favoring the low-temperature superconducting technology for the direct-drive system.

direct-drive generators↗
DOE OSTI2021

Surface Meteorology at Teller Mile 47 Watershed, Seward Peninsula, Alaska, Ongoing from 2018

Meteorological data are currently being collected at one location at the Teller Mile 47 (TL_MM47) Research Basin Site, Seward Peninsula (N64 58' 36.918", W166 12' 32.67", 67 meters above sea level). The site was installed and initial measurements started in September 2018 and it has operated continuously since then. The meteorological station is co-located with a continuous snow depth sensor and two soil pits for subsurface temperature and moisture measurements. These data are being collected to better understand the energy dynamics above the active layer and permafrost. They complement in-situ snow and soil measurements also at this location. The data could also be used as supporting measurements for other research and modeling activities. There are 35 comma separated value format (*.csv) files provided, where each file contains the full data for an individual parameter (e.g. air temperature at 1.5 meters above the ground surface (teller_m47_air_temperature_150cm_ags_Avg.csv) or soil temperature 20 centimeters below ground surface (teller_m47_dry_soil_pit_temperature_20cmbgs_Avg.csv)) plus the time in Universal Coordinated Time (UTC) and Alaska Standard Time (UTC time minus nine hours). The site was installed and initial measurements started in September 2018. It has been operated continuously since. Primary data gaps are due to battery failure or sensor failure. These data are being collected to better understand the surface energy dynamics above the active layer and permafrost. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 10-year research effort (2012-2022) to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy?s Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy?s Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Advancing Concentrating Solar Thermal Modeling Using System Advisor Model (SAM)

Concentrating solar thermal (CST) technologies play a critical role in enabling dispatchable power and high-temperature industrial heat applications. Accurate and flexible modeling tools are essential for evaluating system performance, guiding technology research and development, and informing investment decisions. The National Laboratory of the Rockies's System Advisor Model (SAM) is a widely used techno-economic simulation platform for CST systems, providing detailed performance and financial modeling capabilities for multiple CST system configurations. SAM integrates physics-based performance models with financial analysis to simulate the behavior of complex energy systems under realistic operating conditions. For CST technologies (including tower, parabolic trough, and linear Fresnel), SAM enables hourly simulations using site-specific weather data that ensure feasible operating conditions and convergence of mass and energy between core system components (i.e., solar field, receiver, thermal energy storage, and power cycle). These capabilities allow researchers and developers to evaluate annual energy production, capacity factors, levelized cost of energy (LCOE), and system dispatch strategies. A key advantage of SAM lies in its flexibility for parametric analysis and large-scale computational studies. Users can vary system design parameters such as heliostat field layout, receiver dimensions, thermal energy storage capacity, power block sizing, and installation cost assumptions to investigate their impact on system performance and financial metrics. When combined with automated scripting through LK, SDKTool, or Python interfaces, SAM enables high-throughput simulation workflows that support sensitivity analysis, technology benchmarking, and optimization studies. These approaches are particularly valuable for next-generation CST concepts, where design spaces are large and system interactions are complex. Another important capability of SAM is its support for dispatch optimization and thermal energy storage modeling, which are central to the value proposition of CST technologies. The ability to simulate integrated storage and flexible power generation allows researchers to explore strategies that maximize grid value, improve capacity utilization, and enhance integration with variable resources such as photovoltaic and wind generation. This poster will present an overview of SAM's thermal system modeling capabilities including concentrating solar. Additionally, we will highlight new feature developments including: 1) implementing Google's OR-Tools optimization platform for faster and more robust dispatch optimization, 2) developing a new power load following controller for modeling behind-the-meter applications, 3) enabling direct modeling of CSP-PV hybrid systems with the inclusion of battery storage, and 4) developing a multi-receiver falling particle Gen3 system model.

14 SOLAR ENERGY↗
DOE OSTI2024

Imaging of voltage-controlled switching of magnetization in highly magnetostrictive epitaxial Fe–Ga microstructures

The magnetoelectric behavior of epitaxial Fe–Ga microstructures on top of a (001)-oriented PMN–PT piezoelectric substrate is imaged with magnetic X-ray microscopy. Additionally, the micron-scale strain distribution in PMN–PT is characterized by X-ray microdiffraction and examined with respect to the results of the Fe–Ga magnetoelectric switching. The magnetic reorientation of Fe–Ga is found to be strongly correlated with size, shape, and crystallographic orientation of the microstructures. In the case of square-shaped structures, size dictates the influence of the strain distribution on both the initialization of the ground state and on the magnetic reorientation during application of voltage. On the other hand, elliptical microstructures demonstrate completely different magnetic responses depending on the relative orientation of their long axis with respect to the crystallographic directions of the PMN–PT. This study demonstrates that engineering the behavior of highly magnetostrictive epitaxial microdevices is possible. It further elucidates that voltage-induced actuation can be largely tuned to achieve the desired type of magnetic switching ranging from vortex circulation reversal, domain wall motion, to a large rotation of magnetization. Because of the outstanding properties of the investigated material system, the reported findings are expected to be of great interest for the realization of next-generation energy-efficient magnetic memory and logic devices.

42 ENGINEERING↗
DOE OSTI2026

Bipolar Membranes Electrodialysis for Water Purification and Resource Recovery

Reverse osmosis concentrate (ROC) from inland brackish water desalination and wastewater recycling presents moderate salinity, posing significant challenges for treatment and disposal. Existing treatment technologies predominantly rely on energy-intensive thermal methods, large-area evaporation strategies, or deep-well disposal, which often result in the loss of water value. Electrified membrane brine treatment offers a promising alternative by utilizing renewable energy sources, enabling complete water recycling. This work proposes the development of next-generation bipolar membrane electrodialysis (BMED) systems capable of desalinating brine while simultaneously recovering valuable resources. However, several critical challenges remain in the areas of membrane engineering for BMED. These include: 1) decreased current efficiency during desalination due to the low conductivity of feed chambers, 2) fouling and scaling from multivalent ions and contaminants in the feed, and 3) the retention and carryover of ROC contaminants, including PFAS compounds. Our research focuses on the development of novel anion exchange membranes (AEMs) and cation exchange membranes (CEMs) based on synthesized multiblock copolymers. We investigate the effects of block length, ion exchange capacity (IEC), and polymer backbone structure on cation and anion transport (e.g., Na+, Cl-, OH-, H+) for both our synthesized membranes and commercial membranes. Fundamental properties of these membranes, such as water uptake, IEC, and ionic conductivity, are also evaluated to optimize performance for BMED applications.

08 HYDROGEN↗
NASA NTRS2018

Freeze Casting of LAGP for 3D Textured Solid-State Structural Electrolytes

In this study, all-solid-state structural lithium-ion batteries, a type of load bearing electrochemical energy storage that provides systems-level weight savings is being pursued for the realization of inherently safe next generation hybrid-electric and all-electric green aerospace propulsion systems. Currently investigated all-solid-state batteries do not meet the requirements for specific power and mechanical stability. To address these issues, freeze casting of lithium aluminum germanium phosphate (LAGP) electrolyte material has been explored for the creation of a textured 3D electrolyte scaffold with large interfacial surface area for high power discharge and hierarchical porosity for accommodation of active material volume changes during electrochemical cycling. We report the effects of freeze casting processing parameters on the microstructural development and mechanical performance of the scaffolds, characterized through scanning electron microscopy and ring-on-ring mechanical testing. Slurry composition and casting parameters such as solids loading, casting speed, tape angle, and temperature gradients have been modified to determine the impact on density, lamellar morphology, and final load-bearing performance.

ceramics↗
DOE OSTI2025

Sub-microsecond Transformers for Jet Tagging on FPGAs

We present the first sub-microsecond transformer implementation on an FPGA achieving competitive performance for state-of-the-art high-energy physics benchmarks. Transformers have shown exceptional performance on multiple tasks in modern machine learning applications, including jet tagging at the CERN Large Hadron Collider (LHC). However, their computational complexity prohibits use in real-time applications, such as the hardware trigger system of the collider experiments up until now. In this work, we demonstrate the first application of transformers for jet tagging on FPGAs, achieving $\mathcal{O}(100)$ nanosecond latency with superior performance compared to alternative baseline models. We leverage high-granularity quantization and distributed arithmetic optimization to fit the entire transformer model on a single FPGA, achieving the required throughput and latency. Furthermore, we add multi-head attention and linear attention support to hls4ml, making our work accessible to the broader fast machine learning community. This work advances the next-generation trigger systems for the High Luminosity LHC, enabling the use of transformers for real-time applications in high-energy physics and beyond.

Laatu, Lauri [Imperial Coll., London]↗
DOE OSTI2026

Prototype Modeling for a Light-Trapping Planar-Cavity Enclosed Particle Solar Receiver

Concentrating solar thermal (CST) systems present a promising avenue for affordable and reliable energy production. Solar receivers are key components that determine the efficiency and longevity of these systems. Particle-based solar receivers have emerged as a compelling alternative to traditional technologies, offering several advantages that address limitations in current CST systems. This is especially true as next-generation CST technologies target applications including electricity generation, thermochemical processes, and industrial process heat, many of which necessitate higher operating temperatures than current commercial molten salt systems. Molten-salt thermal energy storage (TES) systems, commonly used in CSP, face challenges related to freezing and corrosion. Particle-based TES systems, in contrast, do not experience these issues, as particles are stable at high temperatures, exceeding 1000 degrees Celsius. This capability allows for a wider range of applications, including those requiring higher temperatures for industrial processes and efficient electricity generation. A novel innovation in particle-based solar receiver technology is the light-trapping planar cavity receiver (LTPCR) configuration developed by NREL. The LTPCR design consists of small cavity-like structures using opaque planar surfaces, enabling efficient capture and absorption of solar energy. A high incident flux concentration at the cavity aperture is absorbed on the receiver walls, and subsequently transferred to particles on the inside of cavities. The particles flow through the system, forming a fluidized bed inside of the receiver panels, effectively capturing the absorbed solar heat. Air is used as a fluidizing medium in this process to enhance particle heat transfer and mixing. The effectiveness of this design lies in its ability to manage solar flux conditions and ensure high solar-to-thermal receiver efficiency. A 100-kW prototype is currently being tested at the King Saud University in Saudi Arabia to assess the receiver performance. A range of modeling analyses for the optical, thermal, and mechanical effects were conducted to assess the performance of the receiver under on-sun conditions. The solar flux resulting from the KSU heliostat field was modeled using NREL SolTrace software and produced up to 600 kW/m2 at the receiver aperture. The solar flux absorbed on the receiver walls was then used within a computational fluid dynamics (CFD) model to predict wall temperature distributions along with radiation and convection loss. A two-phase CFD model was developed for the fluidized bed of silica sand inside the receiver panels to predict local wall-to-particle heat transfer coefficients, particle temperature distributions, and outlet temperature of the particles. We have also conducted analyses to understand the thermomechanical behavior of these innovative enclosed light-trapping solar receivers optimized for particle heating. We used finite element analysis (FEA) to predict the receiver's performance using temperature distributions obtained from CFD and based on the resulting stress profiles, evaluated creep-fatigue damage with a goal of achieving a 30-year service life. Analysis showed a significant impact of the particle-to-wall heat transfer coefficients (HTCs) on receiver performance, with higher HTCs resulting in reduced stress and increased lifespan. For instance, when using Inconel 740H, increasing the HTC from 800 W/m2 K to 1400 W/m2 K increased the creep life from 4,000 hours to over 100,000 hours. This highlights the importance of understanding and optimizing heat transfer in the design of high-efficiency receivers.

14 SOLAR ENERGY↗
DOE OSTI2023

Aqueous Interfaces in Chemical Separations

Chemical separations play a vital role in refinery and reprocessing of critical materials, such as platinum group metals, rare earths, and actinides. The choice of separation system─whether it is liquid–liquid extraction (LLE), sorbents, or membranes─depends on specific needs and applications. In almost all separation processes, the desired metal ions adsorb or transfer across an aqueous interface, such as the solid/liquid interface in sorbents or oil/water interfaces in LLE. Despite these separation technologies being extensively used for decades, our understanding of the molecular-scale mechanisms governing ion adsorption and transport at interfaces remains limited. This knowledge gap presents a significant challenge in meeting the increasing demands for these critical materials due to their growing use in advanced technologies. Fortunately, recent advancements in surface-specific experimental and computational techniques offer promising avenues to bridge this gap and facilitate the development of next-generation separation systems. Interestingly, unanswered questions regarding interfacial phenomena in chemical separations hold great relevance to various fields, including energy storage, geochemistry, and atmospheric chemistry. Therefore, the model interfacial systems developed for studying chemical separations, such as amphiphilic molecules assembled at a solid/water, air/water, or oil/water interface, may have far-reaching implications, extending beyond separations and opening doors to addressing a wide range of scientific inquiries. This perspective discusses recent interfacial studies elucidating amphiphile–ion interactions in chemical separations of metal ions. Finally, these studies provide direct, molecular-scale information about solute and solvent behavior at aqueous interfaces, including multivalent and complex ions in highly concentrated solutions, which play key roles in LLE of critical materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Lattice thermal transport in two-dimensional alloys and fractal heterostructures

Abstract Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice thermal conductivity in these ultra-thin systems is challenging and the impact of dopant atoms and hetero-phase interfaces, introduced unintentionally during synthesis or as part of deliberate material design, on thermal transport properties is not understood. Here, we use non-equilibrium molecular dynamics simulations to calculate lattice thermal conductivity of $${\mathrm {(Mo|W)Se_2}}$$ ( Mo | W ) Se 2 monolayer crystals including $${\mathrm {Mo}}_{1-x}{\mathrm {W}}_x{\mathrm {Se_2}}$$ Mo 1 - x W x Se 2 alloys with substitutional point defects, periodic $${\mathrm {MoSe_2}|\mathrm {WSe_2}}$$ MoSe 2 | WSe 2 heterostructures with characteristic length scales and scale-free fractal $${\mathrm {MoSe_2}}|{\mathrm {WSe_2}}$$ MoSe 2 | WSe 2 heterostructures. Each of these features has a distinct effect on phonon propagation in the crystal, which can be used to design fractal and periodic alloy structures with highly tunable thermal conductivities. This control over lattice thermal conductivity will enable applications ranging from thermal barriers to thermoelectrics.

42 ENGINEERING↗
DOE OSTI2025

On Rate-Limiting Mechanisms in NMC Cathodes: The Interplay of Low and High Current Constraints

In this study, we investigate the rate performance limits in LiNi 0.6 Mn 0.2 Co 0.2 O 2 cathodes for lithium-ion batteries, focusing on how cathode thickness, porosity, and threshold voltage impact discharge capacity. By conducting galvanostatic discharge experiments across a wide range of current densities using cathodes of varying thicknesses and porosities, we identify two distinct rate-limiting mechanisms: ionic liquid-diffusion and Ohmic/charge-transfer limitations. Our findings show that thick, dense cathodes are primarily limited by lithium diffusion in the electrolyte, while thinner and more porous cathodes are dominated by Ohmic/charge-transfer limitations, particularly at higher lower cutoff voltages. Crucially, these results allow us to identify the rate-limiting mechanisms in different cathode configurations, offering clear insights into how cathode design can be optimized for improved performance. Understanding these mechanisms is essential for designing next-generation batteries with enhanced rate performance, which is critical for applications such as electric vehicles and renewable energy storage systems.

Brischetto, Martin (ORCID:0000000339865813)↗
DOE OSTI2022

Digestion processes and elemental analysis of oxide and sulfide solid electrolytes

Detailed elemental analysis is essential for a successful development and optimization of material systems and synthesis methods. This is especially relevant for Li- and Na-containing compounds, found in state-of-the-art and next-generation battery systems. Their materials’ properties and thus the final device performance strongly depend on the crystal structure, the stoichiometry, and defect chemistry, e.g., influencing charge carrier concentration and activation energies for vacancy transport. However, a detailed quantitative analysis of light elements in a heavy matrix, featuring a broad range of solubilities and vapor pressures, is often difficult and associated with large uncertainties and thus neglected in favor of just reporting the stoichiometry as “weighed in.” Here, in this work, we report several approaches to digest and dissolve various oxide and sulfide-based materials, used in next-generation Li batteries, for elemental analysis via optical emission spectroscopy. These include the most common solid electrolytes Li-La-Ti–O, a perovskite material (LLTO), and Li-La-Zr-O which has garnet structure (LLZO). Additionally, a facile thermal digestion process is reported for a surrogate sulfide solid electrolyte (Na 2 S). The digestion procedures reported here are suitable for almost any laboratory environment and, when applied, will improve understanding of the synthesis-structure–property correlations needed to advanced batteries with all solid-state configurations.

Malkowski, Thomas F.↗
DOE OSTI2023

Evaluating the Simulation of CONUS Precipitation by Storm Type in E3SM

Abstract Conventional low‐resolution (LR) climate models, including the Energy Exascale Earth System Model (E3SMv1), have well‐known biases in simulating the frequency, intensity, and timing of precipitation. Approaches to next‐generation E3SM, whether the high‐resolution (HR) or multiscale modeling framework (MMF) configuration, improve the simulation of the intensity and frequency of precipitation, but regional and seasonal deficiencies still exist. Here we apply a methodology to assess the contribution of tropical cyclones (TCs), extratropical cyclones (ETCs), and mesoscale convective systems (MCSs) to simulated precipitation in E3SMv1‐HR and E3SMv1‐MMF relative to E3SMv1‐LR. Across the United States, E3SMv1‐MMF provides the best simulation in terms of precipitation accumulation, frequency and intensity from MCSs and TCs compared to E3SMv1‐LR and E3SMv1‐HR. All E3SMv1 configurations overestimate precipitation amounts from and the frequency of ETCs over CONUS, with conventional E3SMv1‐LR providing the best simulation compared to observations despite limitations in precipitation intensity within these events.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Desiccants enabling energy-efficient buildings: A review

Buildings account for about 39% of the total energy consumption in the United States. Developing highly energy-efficient and environmentally friendly systems that are either actively or passively integrated into buildings plays a crucial role in decarbonizing the building sector. Among various technologies, desiccant-based energy systems have received particular attention in recent years due to their unique advantages, such as being thermally driven using low-grade waste or solar energies and being reliable over a wide range of operating ranges. Extensive research efforts have been exerted on desiccant-enabled technologies at both material and system levels aiming to increase their performance and achieve high technological readiness levels. The present review paper comprehensively discusses research works made at the system level. It overviews desiccant-based air conditioning systems, desiccant-based humidity pumps, desiccant-based thermal energy storage systems, and desiccant-based appliances. The study identifies challenges and opportunities to accelerate the commercialization of desiccant-enabled technologies. It is found that desiccant materials offer great promise to improve energy efficiency and functionality of future buildings through decoupling the latent and sensible cooling loads in air conditioning systems, humidity pumps integrated into building facades, and next-generation appliances. However, commercial viability and widespread acceptance of desiccant-based systems have been hampered by several major obstacles, including liquid and air flow mal-distribution and inferior thermo-physical properties of desiccant materials resulting in low ab/adsorption and regeneration rates and bulky/costly systems.

25 ENERGY STORAGE↗
DOE OSTI2020

High Current Cycling in a Superconcentrated Ionic Liquid Electrolyte to Promote Uniform Li Morphology and a Uniform LiF-Rich Solid Electrolyte Interphase

High-energy-density systems with fast charging rates and suppressed dendrite growth are critical for the implementation of efficient and safe next-generation advanced battery technologies such as those based on Li metal. However, there are few studies that investigate reliable cycling of Li metal electrodes under high-rate conditions. in this work, by employing a superconcentrated ionic liquid (IL) electrolyte, we highlight the effect of Li salt concentration and applied current density on the resulting Li deposit morphology and solid electrolyte interphase (SEI) characteristics, demonstrating exceptional deposition/dissolution rates and efficiency in these systems. Operation at higher current densities enhanced the cycling efficiency, e.g., from 64 ± 3% at 1 mA cm –2 up to 96 ± 1% at 20 mA cm –2 (overpotential <±0.2 V), while resulting in lower electrode resistance and dendrite-free Li morphology. A maximum current density of 50 mA cm –2 resulted in 88 ± 3% cycling efficiency, displaying tolerance for high overpotentials at the Ni working electrode (0.5 V). X-ray photoelectron microscopy (XPS), time-of-flight secondary-ion mass spectroscopy (ToF-SIMS), and scanning electron microscopy (SEM) surface measurements revealed that the formation of a stable SEI, rich in LiF and deficient in organic carbon species, coupled with nondendritic and compact Li morphologies enabled enhanced cycling efficiency at higher currents. Reduced dendrite formation at high current is further highlighted by the use of a highly porous separator in coin cell cycling (1 mAh cm –2 at 50 °C), sustaining 500 cycles at 10 mA cm –2 .

25 ENERGY STORAGE↗
DOE OSTI2022

Novel textured surfaces for superior corrosion mitigation in molten carbonate salts for concentrating solar power

Corrosion of metals in contact with molten salts used for thermal energy storage and heat transport at high temperatures is a serious impediment to the development of next-generation concentrating solar thermal systems. Toward addressing this limitation, novel multiscale fractal-textured Ni coatings on a variety of substrate alloys are presented in this study for exceptional corrosion mitigation in molten carbonate salts at a high temperature. Strongly adherent, durable, single-layer, and double-layer multiscale fractal coatings were fabricated using the electrodeposition method. Corrosion performance of the coatings on SS310, SS316, SS347, and In800H was studied in molten carbonate salt (32% Li 2 CO 3 +33% Na 2 CO 3 +35% K 2 CO 3 ) at 750 °C. Single-layer coatings are stable up to 300 h immersion, whereas double-layer coatings are stable beyond 750 h. The corrosion rate of double-layer Ni coatings on ferrous alloys was reduced by as much as 60% from that of uncoated surfaces and was about 18% below that of higher cost, high Ni content Ha230. The study represents the first-ever report of corrosion characteristics of alloys in carbonate salts at 750 °C and the first demonstration of a means of dramatically reducing corrosion in carbonate salts at a high temperature. The article is significant in that it provides a viable approach for low-cost structural alloys to be corrosion-resistant to molten carbonate heat transfer fluids and storage media in high-temperature concentrating solar thermal applications. Furthermore, the corrosion-resistant coatings provide opportunities for the use of low-cost, ferritic alloys instead of the expensive nickel-based alloys in practice.

14 SOLAR ENERGY↗
DOE OSTI2022

Direct Multimodal Nanoscale Visualization of Early Phosphorus-Based Antiwear Tribofilm Formation

Understanding the mechanism of antiwear (AW) tribofilm formation and how to tune surface chemistry to control functionality is essential for the development of the next generation of oil lubricants. In particular, understanding and optimizing early AW tribofilm formation can increase the energy efficiency of mechanical systems. However, the mechanism for how these films form is not well understood. The majority of prior work has focused on analyzing only end-of-test surfaces long after the film has formed. In this work, we develop an in situ multimodal chemical imaging methodology to directly visualize the early formation of AW films on steel surfaces. We investigate an oil formulation containing a phosphorus-based additive commonly used to protect surfaces from wear and fatigue processes in machine elements, such as gears, bearings, and sliding contacts. Using nanoscale multimodal chemical imaging on combined platforms of atomic force microscopy (AFM) coupled directly with in situ nano-infrared (nano-IR) spectroscopy, and further combined ex situ with time-of-flight secondary ion mass spectrometry (ToF-SIMS), we demonstrate a direct correlation between changes in friction and local surface chemistry. In these experiments, the AFM probe acts as a single asperity contact to generate the tribofilm as well as a tool to analyze it in situ as it is forming. To verify our in situ measurements, we compare these results to the ex situ ToF-SIMS of macroscale block-on-ring tribometer-formed samples. We report the understanding gained here on how AW films form and how film properties can be modified by tuning the chemistry of the additives will facilitate developing transmission fluids to meet increasing demands for vehicle performance and efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Energy barriers for Dy and H penetrating graphene on 6 H -SiC(0001) and freestanding bilayer graphene from first-principles calculations

Currently, intercalation of foreign guest atoms into two-dimensional (2D) layered van der Waals materials is an active research area motivated in part by the development of next-generation energy-storage technologies and optoelectronic devices. One such extensively studied 2D material is the graphene-on-SiC system. To realize and control the desired intercalated structures, it is fundamentally important to understand the kinetic process of intercalation. For the intercalation of a guest atom into graphene layers on SiC substrate, a critical kinetic parameter is the energy barrier of a guest atom penetrating the perfect graphene top layer into the gallery under it. However, accurate theoretical calculations for such penetration barriers are unavailable in literature. From our first-principles density functional theory calculations, we obtain the global energy barriers of 3.47 and 1.80 eV for single Dy and H atoms penetrating the graphene top layer on a graphene buffer layer supported by a Si-terminated 6H-SiC(0001) substrate, respectively. Furthermore, for comparison as well as for examining the lateral strain effects, we also obtain the global barriers of 5.05 and 1.50 eV for single Dy and H atoms penetrating freestanding bilayer graphene with a tensile strain of about 8.8% to match our model for supported graphene, as well as the global barriers of 7.21 and 4.18 eV for penetrating unstrained freestanding bilayer graphene, respectively. From corresponding minimum energy paths with multiple energy minima and saddle points, we can also obtain various local energy barriers and the global backward barrier from the graphene gallery back to the top surface.

2D materials↗