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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Can Cobalt Be Eliminated from Lithium-Ion Batteries?

Following the discovery of LiCoO 2 (LCO) as a cathode in the 1980s, layered oxides have enabled lithium-ion batteries (LIBs) to power portable electronic devices that sparked the digital revolution of the 21st century. Since then, LiNi x Mn y Co z O 2 (NMC) and LiNi x Co y Al z O 2 (NCA) have emerged as the leading cathodes for LIBs in electric vehicle (EV) application and have become crucial components in the fight against global warming. However, the surging demand for LIBs has led to an extremely tight supply. The EV sector has already dominated the LIB market, even though EV sales were only 2–3% of total passenger vehicle sales in 2020. EV sales are expected to grow 10-fold by the end of this decade, and close to 90% of the total LIB demand will come from the EV sector. As a result, LIB manufacturers must aggressively ramp up cell production to keep pace with the immense growth of the EV market, a quest that brings scrutiny to the cost and sustainability of current LIB manufacturing practices. Here, cathodes are a critical component that largely determines the energy density and 40–50% of the total cell cost in LIBs. Rigorous consideration of the cathode performance and material cost is crucial in sustaining EV adoption. In this Viewpoint, we discuss why using cobalt in cathodes is unsustainable in the long run and highlight the features of cobalt-free cathodes.

25 ENERGY STORAGE↗
DOE OSTI2021

Effects of interlayer confinement and hydration on capacitive charge storage in birnessite

Nanostructured birnessite exhibits high specific capacitance and nearly ideal capacitive behaviour in aqueous electrolytes, rendering it an important electrode material for low-cost, high-power energy storage devices. The mechanism of electrochemical capacitance in birnessite has been described as both Faradaic (involving redox) and non-Faradaic (involving only electrostatic interactions). To clarify the capacitive mechanism, we characterized birnessite’s response to applied potential using ex situ X-ray diffraction, electrochemical quartz crystal microbalance, in situ Raman spectroscopy and operando atomic force microscope dilatometry to provide a holistic understanding of its structural, gravimetric and mechanical responses. These observations are supported by atomic-scale simulations using density functional theory for the cation-intercalated structure of birnessite, ReaxFF reactive force field-based molecular dynamics and ReaxFF-based grand canonical Monte Carlo simulations on the dynamics at the birnessite–water–electrolyte interface. We show that capacitive charge storage in birnessite is governed by interlayer cation intercalation. We conclude that the intercalation appears capacitive due to the presence of nanoconfined interlayer structural water, which mediates the interaction between the intercalated cation and the birnessite host and leads to minimal structural changes.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Carbon doping in GeTe drives differences in local structure and properties

Advances in low-power, energy-efficient information storage and computing require understanding and controlling the atomic and nanoscale structures of functional materials, such as phase-change materials. Phase-change memory technology enables nonvolatile, low-power memory in devices by storing information through reversible changes in a phase-change material's atomic structure (i.e., transformations between amorphous and crystalline phases) that have corresponding changes in properties, including electronic resistivity and optical reflectivity. Here, we apply complementary X-ray absorption spectroscopy and X-ray pair distribution function analyses to experimentally identify the local- and medium-range atomic structure differences of GeTe and C-doped GeTe thin films. Upon controlled heating, composition- and temperature-dependent atomic structure evolution in GeTe and C-doped GeTe films shows differences in bonding behavior and local structure that directly influence crystallization onset temperature. We find that the introduction of C interrupts Ge–Ge bonds in amorphous GeTe, altering the as-deposited structure to be more similar to the distorted rocksalt structure of crystalline α–GeTe. The change alters the response of the amorphous atomic structure to heating and also lowers the crystallization onset temperature, from 230 °C in GeTe to 220 °C in the C-doped film. The combined insights from both X-ray techniques provide understanding of structural transformations that enables the development and optimization of next-generation memory and computing materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Reduced thermal resistance of Al-rich AlGaN HEMTs via top-side diamond integration

We report back-end-of-line growth of nanocrystalline diamond (NCD) on ultrawide bandgap (UWBG) high Al content aluminum gallium nitride (AlGaN) channel high electron mobility transistors for thermal management. A thin (∼15 nm) silicon nitride (SiN x ) interlayer was deposited to protect the device surface before performing a low temperature (500 °C) NCD growth process in an attempt to protect the gates on these fully fabricated devices. Notably, atomic force microscopy showed that the maximum lateral grain size exceeded 300 nm even though the film thickness was ∼250 nm. Comparing electrical (DC) performance before and after NCD growth, the gate leakage increased by ∼10 2 after NCD growth. Despite the lower NCD growth temperature, intermixing of the Ni and Au was observed in the Schottky gate metal stack; however, we believe there is another mechanism, possibly hydrogen-related, that is responsible for the measured increase in gate leakage. Regarding thermal management, the device-level thermal resistance (quantified using the average gate temperature rise measured by thermoreflectance imaging) was reduced by 29% through the incorporation of the top-side diamond film. Using time-domain thermoreflectance, the thermal conductivity of the ≈250 nm thick NCD film was measured to be 45 ± 25 W m −1 K −1 . This is expected to be at least 5× greater than the thermal conductivity of the thin disordered AlGaN alloy. There could also be a coupled electrothermal component contributing to the reduced temperature rise from electric field spreading and consequent heat spreading. This study demonstrates a promising first step toward device-level thermal management of high power UWBG Al-rich AlGaN devices.

Lundh, James Spencer [U.S. Naval Research Laborato↗
DOE OSTI2022

Exponential Escape Rate of Filamentary Incubation in Mott Spiking Neurons

Mott materials such as vanadium oxides, when subject to a strong applied voltage, present an inhomogeneous insulator-to-metal transition with formation of metallic filaments within the insulating bulk. This property is enabling the development of compact and power-efficient neuromorphic devices known as Mott neurons. However, the nature of the transition has not been fully understood yet, as it may be attributed to different effects, including Joule self-heating and hot-carrier injection. Moreover, the experimental determination of the threshold voltage needed to induce the transition has proven to be challenging, as the transition becomes increasingly unpredictable when the threshold is approached. The physical understanding of these issues would not only deepen our understanding of Mott insulators, but would also be an important step toward the realization of neuromorphic devices based on such materials. In this work we use numerical simulations based on the Mott resistor network model to study the nature of the filament incubation and formation process. Here, we show that both electronic and thermal effects, in the form of current density focusing and Joule self-heating, respectively, contribute to the filamentary incubation and growth. Remarkably, we find that the percolation of the metallic filaments near the threshold is intrinsically stochastic, qualitatively similar to the familiar Arrhenius activated behavior and to the stochastic firing of biological neurons. More precisely, we characterize the filament percolation as a Poisson point process, which has the same probability distribution as mathematical models of neuronal firing with an exponential escape rate. Finally, we support the numerical simulation results by performing experiments in VO 2 that are in agreement with the exponential escape rate behavior. Thus, we establish a functionality of Mott insulators that opens a path toward implementing neuromorphic hardware with quantum materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Tuning Dzyaloshinskii-Moriya interactions in magnetic bilayers with a ferroelectric substrate

Our group performed systematic first-principles calculations to explore the possibility of manipulating Dzyaloshinskii-Moriya interactions (DMIs) in heavy metal/ferromagnetic metal bilayers with ferroelectric (FE) polarization of a PbTiO 3 (PTO) substrate. Significantly, both the sign and magnitude of the DMI can be tailored by the FE polarization reversal in PTO. Moreover, the DMIs of Ir/Co/PTO and Ir/Fe/PTO can achieve large values (|d| > 10 meV) under the influence of an upward electric polarization of PTO. Our findings provided useful strategies for enhancing and tailoring DMIs in complex heterostructures and paved the way for the development of DMI-based devices with ultralow power consumption.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Point and extended defects in heteroepitaxial 𝛽−G⁡a 2 ⁢O 3 films

G⁡a 2 ⁢O 3 is emerging as an excellent potential semiconductor for high power and optoelectronic devices. However, the successful development of G⁡a 2⁢ O 3 in a wide range of applications requires a full understanding of the role and nature of its point and extended defects. Here, in this work, high quality epitaxial G⁡a 2 ⁢O 3 films were grown on sapphire substrates by metal-organic chemical vapor deposition and fully characterized in terms of structural, optical, and electrical properties. Then defects in the films were investigated by a combination of depth-resolved Doppler broadening and lifetime of positron annihilation spectroscopies and thermally stimulated emission (TSE). Positron annihilation techniques can provide information about the nature and concentration of defects in the films, while TSE reveals the energy level of defects in the bandgap. Despite very good structural properties, the films exhibit short positron diffusion length, which is an indication of high defect density and long positron lifetime, a sign for the formation of Ga vacancy related defects and large vacancy clusters. These defects act as deep and shallow traps for charge carriers as revealed from TSE, which explains the reason behind the difficulty of developing conductive G⁡a 2 ⁢O 3 films on non-native substrates. Positron lifetime measurements also show nonuniform distribution of vacancy clusters throughout the film depth. Further, the work investigates the modification of defect nature and properties through thermal treatment in various environments. It demonstrates the sensitivity of G⁡a 2 ⁢O 3 microstructures to the growth and thermal treatment environments and the significant effect of modifying defect structure on the bandgap and optical and electrical properties of G⁡a 2 ⁢O 3 .

defects↗
DOE OSTI2021

Charge-spin interconversion in epitaxial Pt probed by spin-orbit torques in a magnetic insulator

We measure spin-orbit torques (SOTs) in a model system of all-epitaxial ferrite/Pt bilayers to gain insights into charge-spin interconversion in Pt. With negligible electronic conduction in the insulating ferrite, the crystalline Pt film acts as the sole source of charge-to-spin conversion. A small fieldlike SOT independent of Pt thickness suggests a weak Rashba-Edelstein effect at the ferrite/Pt interface. By contrast, we observe a sizable dampinglike SOT that depends on the Pt thickness, from which we deduce the dominance of an extrinsic spin-Hall effect (skew scattering) and Dyakonov-Perel spin relaxation in the crystalline Pt film. Furthermore, our results point to a large internal spin-Hall ratio of ≈ 0.8 in epitaxial Pt. Furthermore, our experimental work takes an essential step towards understanding the mechanisms of charge-spin interconversion and SOTs in Pt-based heterostructures, which are crucial for power-efficient spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Edge magnetoplasmon dispersion and time-resolved plasmon transport in a quantum anomalous Hall insulator

A quantum anomalous Hall (QAH) insulator breaks reciprocity by combining magnetic polarization and spin-orbit coupling to generate a unidirectional transmission of signals in the absence of an external magnetic field. Such behavior makes QAH materials a good platform for the innovation of circulator technologies. However, it remains elusive as to how the wavelength of the chiral edge plasmon relates to its frequency and how the plasmon wave packet is excited in the time domain in a QAH insulator. Here, we investigate the edge magnetoplasmon (EMP) resonances in Cr-(Bi,Sb) 2 Te 3 by frequency and time domain measurements. From disk shaped samples with various dimensions, we obtain the dispersion relation of EMPs and extract the drift velocity of the chiral edge state. From the time-resolved transport measurements, we identify the velocity of the plasmon wave packet and observe a transition from the edge to bulk transport at an elevated temperature. We show that the frequency and time domain measurements are well modeled by loss from the microwave induced dissipative channels in the bulk area. Our results demonstrate that the EMP decay rate can be significantly reduced by applying a low microwave power and fabricating devices of larger diameter ≥ 100 µ m . In a R = 125 µ m sample, a nonreciprocity of 20 dB has been realized at 1.3 GHz, shining light on using QAH insulators to develop on-chip nonreciprocal devices. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Data-driven analysis to understand GPU hardware resource usage of optimizations

With heterogeneous systems, the number of GPUs per chip increases to provide computational capabilities for solving science at a nanoscopic scale. However, low utilization for single GPUs defies the need to invest more money in expensive accelerators. Although related work develops optimizations to improve application performance, none studies how these optimizations impact hardware resource usage or average GPU utilization. Here, this paper takes a data-driven analysis approach in addressing this gap by (1) characterizing how hardware resource usage affects device utilization, execution time, or both, (2) presenting a multiobjective metric to identify important application-device interactions that can be optimized to improve device utilization and application performance jointly, (3) studying hardware resource usage behaviors of several optimizations for a benchmark application, and finally (4) identifying optimization opportunities for several scientific proxy applications based on their hardware resource usage behaviors. Furthermore, we demonstrate the applicability of our methodology by applying the identified optimizations to a proxy application, which improves the execution time, device utilization, and power consumption by up to 29.6%, 5.3% and 26.5% respectively.

Computer science↗
DOE OSTI2025

A Murine Model of Radionuclide Lung Contamination for the Evaluation of Americium Decorporation Treatments

The hydroxypyridinone ligand 3,4,3-LI(1,2-HOPO) (HOPO), has been previously characterized as a promising chelating agent for in vivo decorporation of actinides, with decorporation being the removal of internally deposited contaminants from the body after exposure. The large majority of relevant literature reports have detailed the efficacy profile of HOPO as a decorporation agent in rodent models, where controlled radionuclide contamination is conducted via intravenous injection. However, this method of contamination does not necessarily reflect an accurate predictive model of the most probable biodistribution of free metal in the body. In the event of a radiological dispersal device or nuclear power plant accident scenario, it is most likely that first responders, military personnel, and victims of the event will be contaminated via air and water transmission. Therefore, research into the efficacy of chelating agents to treat lung-contaminated in vivo models needs to be carried out. Here, we establish a murine model with controlled, reproducible lung contamination using two different radionuclides, 89Zr and 241Am, for orthogonal biodistribution validation by positron emission tomography and ex vivo radioanalysis, respectively. In addition, we report effective chelation treatment of 241Am-contaminated lungs using HOPO, which improves decorporation by up to 40% compared to Ca-DTPA, the current standard of care.

Arino, Trevor↗
DOE OSTI2020

Batteries Annual Progress Report (FY2019)

The Vehicle Technologies Office (VTO) of the Department of Energy (DOE) conducts research and development (R&D) on advanced transportation technologies that would reduce the nation’s use of imported oil and would also lead to reductions in harmful emissions. Technologies supported by VTO include electric drive components such as advanced energy storage devices (primarily batteries), power electronics and electric drive motors, advanced structural materials, energy efficient mobility systems, advanced combustion engines, and fuels. VTO is focused on funding early-stage high-reward/high-risk research to improve critical components needed for more fuel efficient (and cleaner-operating) vehicles. One of the major VTO objectives is to enable U.S. innovators to rapidly develop the next generation of technologies that achieve the cost, range, and charging infrastructure necessary for the widespread adoption of plug-in electric vehicles (PEVs). An important prerequisite for the electrification of the nation’s light duty transportation sector is development of more cost-effective, longer lasting, and more abuse-tolerant PEV batteries. One of the ultimate goals of this research, consistent with the current vehicle electrification trend, is an EV which can provide the full driving performance, convenience, and price of an internal combustion engine (ICE) vehicle. To achieve this, VTO has established the following overarching goal (Source: FY2021 Congressional Budget Justification1): …identify new battery chemistry and cell technologies with the potential to reduce the cost of electric vehicle battery packs by more than half, to less than $100/kWh (ultimate goal is $60/kWh battery cell cost), increase range to 300 miles, and decrease charge time to 15 minutes or less by 2028. VTO works with key U.S. automakers through the United States Council for Automotive Research (USCAR) – an umbrella organization for collaborative research consisting of Fiat Chrysler Automobiles (FCA), the Ford Motor Company, and General Motors. Collaboration with automakers through the partnership known as U.S. Driving Research and Innovation for Vehicle Efficiency and Energy Sustainability (U.S. DRIVE) attempts to enhance the relevance and the success potential of its research portfolio. VTO competitively selects projects for funding through funding opportunity announcements (FOAs). Directly-funded work at the national laboratories are awarded competitively through a lab-call process. During the past year, VTO continued R&D in support of PEVs. Stakeholders for VTO R&D include universities, national laboratories, other government agencies and industry (including automakers, battery manufacturers, material suppliers, component developers, private research firms, and small businesses). This document summarizes the progress of VTO battery R&D projects supported during the fiscal year 2019 (FY 2019).

25 ENERGY STORAGE↗
DOE OSTI2021

Report on the Second MPEX User Research Forum

The Material Plasma Exposure eXperiment (MPEX) User Research Forum (MURF), a 2 day workshop, was held virtually on September 13–14, 2021, to seek community input for MPEX, a new high-power linear plasma device that is currently being built at Oak Ridge National Laboratory (ORNL). This was the second MURF workshop. The first MURF workshop was held in October 2019 in La Jolla, California, and focused exclusively on the definition of the surface analysis station for MPEX. MPEX is designed to address crucial R&D gaps in plasma material interactions (PMI) for future fusion reactors. The MPEX plasma source and heating systems will allow plasma exposures of plasma-facing materials and components to prototype fusion reactor divertor plasma conditions. The MPEX design accommodates the introduction of previously neutron-irradiated materials for fusion reactor-relevant plasma exposures. This capability will be unique worldwide. The US fusion program has advocated for such a device in numerous community reports in recent years, and now ORNL is building this new device. MPEX is a Major Item of Equipment project executed by the US Department of Energy’s Office of Science Fusion Energy Sciences.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Supply Chain Binary Program Assessment Annual Report

Secure environments face a steadily increasing threat from the introduction of scientific equipment that includes extensive software components. Devices such as powerful microscopes, 3d printers, programmable logic controllers, and many others, increase our capability and scientific output. Unfortunately, they now frequently include an entire computing stack with custom software bundled along with entire operating systems. Our ability to introspect and understand binary software is extremely limited, opening up the possibility of malicious third-parties including software that compromises our critical missions.

42 ENGINEERING↗
DOE OSTI2022

Towards computational polar-topotronics: Multiscale neural-network quantum molecular dynamics simulations of polar vortex states in SrTiO3/PbTiO3 nanowires

Recent discoveries of polar topological structures ( e.g ., skyrmions and merons) in ferroelectric/paraelectric heterostructures have opened a new field of polar topotronics. However, how complex interplay of photoexcitation, electric field and mechanical strain controls these topological structures remains elusive. To address this challenge, we have developed a computational approach at the nexus of machine learning and first-principles simulations. Our multiscale neural-network quantum molecular dynamics molecular mechanics approach achieves orders-of-magnitude faster computation, while maintaining quantum-mechanical accuracy for atoms within the region of interest. This approach has enabled us to investigate the dynamics of vortex states formed in PbTiO 3 nanowires embedded in SrTiO 3 . We find topological switching of these vortex states to topologically trivial, uniformly polarized states using electric field and trivial domain-wall states using shear strain. These results, along with our earlier results on optical control of polar topology, suggest an exciting new avenue toward opto-electro-mechanical control of ultrafast, ultralow-power polar topotronic devices.

Linker, Thomas↗
DOE OSTI2021

Standardizing Performance Metrics for Building-Level Electrical Distribution Systems

Building-level electrical distribution systems comprise a myriad of current-carrying equipment, conversion devices, and protection devices that deliver power from the utility or local distributed energy resources to end-use building loads. Electric power has traditionally been generated, transmitted, and distributed in alternating current (AC). However, the last decade has seen a significant increase in the integration of native direct current (DC) equipment that has elevated the importance of DC distribution systems. Numerous studies have comparatively examined the performance of various electrical distribution systems in buildings but have failed to achieve uniform conclusions, primarily because of a lack of consistent and analogous performance evaluation methods. This paper aims to fill this gap by providing a standard set of metrics and measurement boundaries to consistently evaluate the performance of AC, DC, or hybrid AC/DC electrical distribution systems. The efficacy of the proposed approach is evaluated on a representative medium-sized commercial office building model with AC distribution and an equivalent hybrid AC/DC and DC distribution model, wherein the AC distribution model is concluded to be the most efficient. The simulation results show variation in computed metrics with different selected boundaries that verify the effectiveness of the proposed approach in ensuring consistent computation of the performance of building-level electrical distribution systems. This paper provides an initial set of guidelines for building energy system stakeholders to adopt appropriate solutions, thus leading to more efficient energy systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗