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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Peculiar Magnetic and Magneto-Transport Properties in a Noncentrosymmetric Self-Intercalated van der Waals Ferromagnet Cr 5 Te 8

Trigonal Cr 5 Te 8 , a self-intercalated van der Waals ferromagnet with an out-of-plane magnetic anisotropy, has long been known to crystallize in a centrosymmetric structure. However, optical second harmonic generation experiments, together with comprehensive structural analysis, indicate that this compound rather adopts a noncentrosymmetric structure. Lorentz transmission electron microscopy reveals the presence of Néel-type skyrmions, consistent with its noncentrosymmetric structure. A large anomalous Hall conductivity of 102 Ω –1 cm –1 at low temperature stems from intrinsic origin, which is larger than any previously reported values in the bulk Cr–Te system. Notably, spontaneous topological Hall resistivity arising from the skyrmionic phase has been observed. Here, our findings not only elucidate the unique magnetic and magneto-transport properties of noncentrosymmetric trigonal Cr 5 Te 8 , but also open new avenues for investigating the effects of broken inversion symmetry on material properties and their potential applications.

crystal structure↗
DOE OSTI2022

Boron nitride on SiC(0001)

Here, in the field of van der Waals heterostructures, the twist angle between stacked two-dimensional layers has been identified to be of utmost importance for the properties of the heterostructures. In this context, we previously reported the growth of a single layer of unconventionally oriented epitaxial graphene that forms in a surfactant atmosphere [F. C. Bocquet et al., Phys. Rev. Lett. 125, 106102 (2020)]. The resulting G-R0° layer is aligned with the SiC lattice, and hence represents an important milestone towards high-quality twisted bilayer graphene, a frequently investigated model system in this field. Here, we focus on the surface structures obtained in the same surfactant atmosphere, but at lower preparation temperatures at which a boron nitride template layer forms on SiC(0001). In a comprehensive study based on complementary experimental and theoretical techniques, we find—in contrast to the literature—that this template layer is a hexagonal B x N y layer, but not high-quality hBN. It is aligned with the SiC lattice and gradually replaced by low-quality graphene in the 0° orientation of the B x N y template layer upon annealing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Emerging exciton physics in transition metal dichalcogenide heterobilayers

Atomically thin transition metal dichalcogenides (TMDs) are 2D semiconductors with tightly bound excitons and correspondingly strong light–matter interactions. Owing to the weak van der Waals bonding between layers, TMDs can be isolated and stacked together to form synthetic heterostructures with emergent electronic and excitonic properties. In this Review, we focus on the emergent exciton physics in moiré superlattices and in TMD heterobilayers coupled to optical cavities, where exciton behaviour can be dramatically modified by the environment. Further, in moiré superlattices, a small twist angle or lattice mismatch between the layers introduces a periodic variation in the interlayer alignment that leads to exciton localization, modified optical selection rules and strong correlations. In cavity–heterostructure systems, light–matter interaction is enhanced and exciton states can couple to the cavity to form exciton-polaritons, whose properties depend on the specific TMD layers involved and their alignment. Here, we discuss recent theoretical and experimental progress towards realizing exotic exciton states in TMD heterobilayers and comment on future scientific and technological directions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Authentication of smart grid communications using quantum key distribution

Smart grid solutions enable utilities and customers to better monitor and control energy use via information and communications technology. Information technology is intended to improve the future electric grid’s reliability, efficiency, and sustainability by implementing advanced monitoring and control systems. However, leveraging modern communications systems also makes the grid vulnerable to cyberattacks. Here we report the first use of quantum key distribution (QKD) keys in the authentication of smart grid communications. In particular, we make such demonstration on a deployed electric utility fiber network. The developed method was prototyped in a software package to manage and utilize cryptographic keys to authenticate machine-to-machine communications used for supervisory control and data acquisition (SCADA). This demonstration showcases the feasibility of using QKD to improve the security of critical infrastructure, including future distributed energy resources (DERs), such as energy storage.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Key Insights: Interconnecting Behind-the-Meter Microgrids

This technical brief explores the interconnection challenges and evolving standards associated with behind-the-meter (BTM), facility-scale microgrids. It clarifies key functions related to customer microgrids and backup systems while addressing critical questions regarding certification coverage, operational impacts, customer relationships, and testing requirements for BTM microgrid systems. The document emphasizes the need for updated standards and additional witness testing to ensure safe and effective microgrid operation as well as improved grid integration and compliance with power quality standards.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces

We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA through an optimized choice of reference orbitals and energy components, rather than a modification of the RPA correlation functional itself. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation energy, which is then scaled by a constant. Comprehensive benchmarks across molecules, bulk solids, and surface systems demonstrate that optRPA26 consistently achieves high accuracy, with mean absolute errors of 0.05 eV for W4-11-RE reaction energies, 0.07 eV for cohesive energies, 0.09 eV for metal oxide formation energies, 0.11–0.12 eV for adsorption of small molecules on metals, and 0.06 eV for adsorption on oxides. In addition, optRPA26 correctly captures phase stability in metal oxides and magnetic metals. The optRPA26 approach can be run using standard RPA implementations, highlighting its potential as a general-purpose reference method that can accurately capture covalent, ionic, metallic, and van der Waals bonding in molecules, solids, and interfaces.

Adsorption↗
DOE OSTI2024

Deep Reinforcement Learning for Microgrid Cost Optimization Considering Load Flexibility

This paper proposes a novel Soft-Actor-Critic (SAC) based Deep Reinforcement Learning (DRL) method for optimizing the cost of microgrid operation by leveraging load flexibility. The proposed SAC-DRL method is designed to coordinate the control of distributed energy resources (DERs) and flexible load, addressing practical energy billing formation by power distribution utilities. Key contributions include an innovative reward function to mitigate sparse reward challenges and a mixed control strategy for discrete and continuous variables, ensuring radial network topology and minimizing power loss. We evaluate the proposed method on the model of a real microgrid located in Southern California, U.S.. The SAC-DRL model is tested to demonstrate its efficacy in reducing grid dependence, optimizing resource use, and minimizing costs. The results highlight the potential of DRL in modern energy systems, offering a sustainable and economically efficient solution for energy management in microgrids.

deep reinforcement learning↗
DOE OSTI2020

Insight the process of hydrazine gas adsorption on layered WS 2 : a first principle study

The process of hydrazine gas adsorption on layered WS 2 has been systematically studied from first principle calculations. Our results demonstrate that this adsorption process is exothermic, and hydrazine molecules are physically adsorbed. The layer-dependent adsorption energy and interlayer separation induced by van der Waals interaction exerted by hydrazine molecules lead to the difficulty in desorbing hydrazine molecules from layered WS 2 as the number of layers increases. The most interesting finding is the emergence of localized impurity states below the Fermi level upon the hydrazine adsorption, irrespective of the number of WS 2 layers, resulting in a significant effect on the band structures and subsequently changing its electrical conductivity. Furthermore, a layer-dependent small charge transfer occurs between hydrazine and layered WS 2 , leading to a charge redistribution and considerable polarization in the adsorbed systems. The existence of defects and the humidity, on the other hand, influences the sensitivity of layered WS 2 to the hydrazine adsorption. Here, obtained results show that a perfectly layered WS 2 might be a promising candidate as an efficient nanosensor to detect such toxic gas in dry environment.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modeling and Uncertainty Quantification of CESAR1 Solvent System for Post-Combustion Capture

This presentation is focused on the development of the CESAR1 solvent system model by the CCSI2 team and validation with pilot plant data from Technology Centre Mongstad. It also serves as an update of previous work by incorporating a new thermodynamic model of the system developed by collaborators from Heriot-Watt University through the SCOPE program. Finally, it includes some discussions on future directions of the project including collaboration with SCOPE to add the capability of amine emissions prediction along with some parametric uncertainty quantification work on the submodels.

Morgan, Joshua↗
DOE OSTI2020

Catalytically mediated epitaxy of 3D semiconductors on van der Waals substrates

The formation of well-controlled interfaces between materials of different structure and bonding is a key requirement when developing new devices and functionalities. Of particular importance are epitaxial or low defect density interfaces between two-dimensional materials and three-dimensional semiconductors or metals, where an interfacial structure influences electrical conductivity in field effect and optoelectronic devices, charge transfer for spintronics and catalysis, and proximity-induced superconductivity. Epitaxy and hence well-defined interfacial structure has been demonstrated for several metals on van der Waals-bonded substrates. Semiconductor epitaxy on such substrates has been harder to control, for example during chemical vapor deposition of Si and Ge on graphene. Here, we demonstrate a catalytically mediated het-eroepitaxy approach to achieve epitaxial growth of three-dimensional semiconductors such as Ge and Si on van der Waals-bonded materials such as graphene and hexagonal boron nitride. Epitaxy is "transferred" from the substrate to semiconductor nanocrystals via solid metal nano-crystals that readily align on the substrate and catalyze the formation of aligned nuclei of the semiconductor. In situ transmission electron microscopy allows us to elucidate the reaction pathway for this process and to show that solid metal nanocrystals can catalyze semiconductor growth at a significantly lower temperature than direct chemical vapor deposition or deposition mediated by liquid catalyst droplets. We discuss Ge and Si growth as a model system to explore the details of such hetero-interfacing and its applicability to a broader range of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Computational study of TATB

We have performed a computational study of TATB. The study is composed of two parts, one where we perform static T = 0 K calculations with several different DFT functionals, to investigate structural properties and obtain a cold curve. Even though the functionals used in this study give poor results at ambient pressure, they perform much better at compression, when the dominance of the van der Waals’ forces in the binding is replaced by more normal interactions. In particular AM05 gives good results, mainly because it doesn’t include any “faulty” van der Waals’. Indeed the van der Waals’ corrected functional (PBE+D2) results shows the worst performance on structural properties. For the cold curve the PBE+D2 functional gives the best results compared to experiments (room temperature) but since the structural properties were bad with this functional we cannot for sure say that this is in any way a validation. It is shown that scaling the AM05 results with a common factor reproduces the experimental data. We leave the question on why to a follow up study but speculate that maybe the experiment and our calculations do not represent the same system set-up. From the structural properties we identify a site in the TATB lattice that contains a high concentration of oxygen and hydrogen. The consequences of this finding, if any, are left to a future project. In the second part of the study we perform extensive high-quality DFT-MD (molecular dynamics with DFT forces) calculations to obtain points on the Hugoniot. This part of the study did not get finished within this project and a more extensive summary of this part will be given in a follow up report at a future date. However, we show that obtaining calculated data is essential for equations of state development since the existing experimental Hugoniot data barely deviates from room temperature isotherm data and thus give no information of the high temperature dependency of materials properties. Our conclusion so far in the project is that being able to calculate materials properties is essential for high explosives since experiments are unable to give information in the high temperature part of phase space. While blind use of DFT cannot (yet) give unambiguous answers, we can still explore qualitatively and use such information to guide us in EOS development. However, the main conclusion is that we need better functionals in DFT to easily extract needed properties from calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Building Energy Systems as Behind-the-Meter Resources for Grid Services: Intelligent load control and transactive control and coordination

To mitigate the impacts of climate change, significant reductions in emissions from all sectors of the economy are needed. The electricity generation sector has embarked on an ambitious plan to include renewable generation as part of its decarbonization efforts, and many cities and states are mandating all-electric buildings. While renewable resources will reduce emissions, they are not dispatchable, they vary temporally, and their generation is uncertain. Under these conditions, traditional approaches to managing grid reliability, where supply follows demand, will not be efficient and may not be cost-effective. Further, there is a more efficient alternative for balancing the supply–demand imbalance and for absorbing variability and uncertainty of renewable energy using distributed energy resources (DERs) as opposed to reserve generation. Because buildings consume more than 75% of total U.S. annual electricity consumption, behind-the-meter (BTM) DERs have a load flexibility of 77 GW of power and 90 GWh of virtual energy storage capacity nationwide (Kalsi, 2017). Therefore, some portion of the supply–demand imbalance can be met by these DERs at a lower cost compared to business-as-usual solutions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Design and Closed‐Loop Motion Planning of an Untethered Swimming Soft Robot Using 2D Discrete Elastic Rods Simulations

Despite tremendous progress in the development of untethered soft robots in recent years, existing systems lack the mobility, model‐based control, and motion planning capabilities of their piecewise rigid counterparts. As in conventional robotic systems, the development of versatile locomotion of soft robots is aided by the integration of hardware design and control with modeling tools that account for their unique mechanics and environmental interactions. Here, a framework for physics‐based modeling, motion planning, and control of a fully untethered swimming soft robot is introduced. This framework enables offline co‐design in the simulation of robot parameters and gaits to produce effective open‐loop behaviors and enables closed‐loop planning over motion primitives for feedback control of a frog‐inspired soft robot testbed. This pipeline uses a discrete elastic rods (DERs) physics engine that discretizes the soft robot as many stretchable and bendable rods. On hardware, an untethered aquatic soft robot that performs frog‐like rowing behaviors is engineered. Hardware validation verifies that the simulation has sufficient accuracy to find the best candidates for sets of parameters offline. The simulator is then used to generate a trajectory library of the robot's motion in simulation that is used in real‐time closed‐loop path following experiments on hardware.

Huang, Xiaonan↗
DOE OSTI2024

Cation Vacancies Enable Anion Redox in Li Cathodes

Conventional Li-ion battery intercalation cathodes leverage charge compensation that is formally associated with redox on the transition metal. Employing the anions in the charge compensation mechanism, so-called anion redox, can yield higher capacities beyond the traditional limitations of intercalation chemistry. Here, we aim to understand the structural considerations that enable anion oxidation and focus on processes that result in structural changes, such as the formation of persulfide bonds. Using a Li-rich metal sulfide as a model system, we present both first-principles simulations and experimental data that show that cation vacancies are required for anion oxidation. First-principles simulations show that the oxidation of sulfide to persulfide only occurs when a neighboring vacancy is present. To experimentally probe the role of vacancies in anion redox processes, we introduce vacancies into the Li 2 TiS 3 phase while maintaining a high valency of Ti. When the cation sublattice is fully occupied and no vacancies can be formed through transition metal oxidation, the material is electrochemically inert. Upon introduction of vacancies, the material can support high degrees of anion redox, even in the absence of transition metal oxidation. The model system offers fundamental insights to deepen our understanding of structure–property relationships that govern reversible anion redox in sulfides and demonstrates that cation vacancies are required for anion oxidation, in which persulfides are formed.

25 ENERGY STORAGE↗
DOE OSTI2024

Cybersecurity for Energy Systems: Foundational Concepts for Bangladesh Electric Utilities [Slides]

This slide deck was developed for a training for the Northern Electricity Supply Company (NESCO) in Rajshahi, Bangladesh. The topics include: understanding the cybersecurity landscape in power utilities, fundamentals of cybersecurity for power utilities, regulatory compliance and standards, and best practices and strategies. The concepts in this slide deck are relevant for electric utilities throughout Bangladesh.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Few-mode and anisotropic quantum transport in InSb nanoribbons using an all-van der Waals material-based gate

High-quality electrostatic gating is a fundamental ingredient for successful semiconducting device physics, and a key element of realizing clean quantum transport. Inspired by the widespread improvement of transport quality when two-dimensional van der Waals (vdW) materials are gated exclusively by other vdW materials, we have developed a method for gating non-vdW materials with an all-vdW gate stack, consisting of a hexagonal boron nitride dielectric layer and a few-layer graphite gate electrode. We demonstrate this gating approach on MOVPE-grown InSb nanoribbons (NRs), a novel variant of the InSb nanowire, with a flattened cross-section. In our all-vdW gated NR devices we observe conductance features that are reproducible and have low- to near-zero gate hysteresis. We also report quantized conductance, which persists to lower magnetic fields and longer channel lengths than typical InSb nanowire devices reported to date. Additionally, we observe level splitting that is highly anisotropic in an applied magnetic field, which we attribute to the ribbon cross-section. The performance of our devices is consistent with the reduced disorder expected from the all-vdW gating scheme, and marks the first report of ballistic, few-modes quantum transport in a non-vdW material with an all-vdW gate. Our results establish all-vdW gating as a promising approach for high-quality gating of non-vdW materials for quantum transport, which is in principle applicable generically, beyond InSb systems. In addition, the work showcases the specific potential of all-vdW gate/InSb NR devices for enabling clean quantum devices that may be relevant for spintronics and topological superconductivity studies.

InSb↗
DOE OSTI2020

Energetic Stability of Freestanding and Metal-Supported Borophenes: Quantum Monte Carlo and Density-Functional Theory Calculations

Quantum Monte Carlo (QMC) and density-functional theory (DFT) calculations were carried out to study cohesion energetics of two-dimensional (2D) sheets of boron atoms called borophenes. Our QMC calculations confirmed the polymorphism among free-standing borophenes that was reported in previous DFT studies. Although Perdew-Burke-Ernzerhof (PBE) calculations significantly overestimate the cohesive energies of 2D boron sheets, DFT-PBE relative energetics with respect to each other among various free-standing borophenes are found to be in quantitative agreement with the corresponding QMC results. This suggests that one can make reliable predictions for relative stability of different boron sheets through DFT-PBE calculations. Our analysis of PBE formation energies of borophenes on metal surfaces shows that the polymorphic range is extended for borophenes on the Ag(111) and the Au(111) surfaces beyond that of free-standing borophenes, reflecting recent experimental synthesis of beta(12) and chi(3) boron sheets on the Ag(111) surface. We have also found that a hexagonal borophene can be stabilized through charge transfer from a metal surface and is energetically favored on the AI(111) surface over other borophene structures. Finally, it is found that the bilayer formation could be energetically favored over its monolayer form for the borophene-Au system, especially for borophenes with hexagonal hole densities eta lower than 1/9. This leads to our prediction that in addition to its monolayer form, a bilayer eta = 1/12 borophene can be synthesized on the Au(111) surface, opening a new possibility for borophene-based electronic devices.

ab initio↗
DOE OSTI2020

cm 2 -Scale Synthesis of MoTe 2 Thin Films with Large Grains and Layer Control

Owing to the small energy differences between its polymorphs, MoTe 2 can access a full spectrum of electronic states from the 2H semiconducting state to the 1T' semimetallic state and from the T d Weyl semimetallic state to the superconducting state in the 1T' and T d phase at low temperature. Thus, it is a model system for phase transformation studies as well as quantum phenomena such as the quantum spin Hall effect and topological superconductivity. Careful studies of MoTe 2 and its potential applications require large-area MoTe 2 thin films with high crystallinity and thickness control. Here, we present cm 2 -scale synthesis of 2H-MoTe 2 thin films with layer control and large grains that span several microns. Layer control is achieved by controlling the initial thickness of the precursor MoO x thin films, which are deposited on sapphire substrates by atomic layer deposition and subsequently tellurized. Despite the van der Waals epitaxy, the precursor–substrate interface is found to critically determine the uniformity in thickness and grain size of the resulting MoTe 2 films: MoTe 2 grown on sapphire show uniform films while MoTe 2 grown on amorphous SiO 2 substrates form islands. Furthermore, this synthesis strategy decouples the layer control from the variabilities of growth conditions for robust growth results and is applicable to growing other transition-metal dichalcogenides with layer control.

2D materials↗