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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Atomic-resolution visualization and doping effects of complex structures in intercalated bilayer graphene

Molecules intercalating two-dimensional materials form complex structures that have been characterized primarily by spatially averaged techniques. In this work, we use aberration-corrected scanning transmission electron microscopy and density-functional-theory (DFT) calculations to study the atomic structure of bilayer graphene (BLG) and few-layer graphene (FLG) intercalated with FeC l 3 . In BLG, we discover two distinct intercalated structures that we identify as monolayer FeC l 3 and monolayer FeC l 2 . The two structures are separated by atomically sharp boundaries and induce large free-carrier densities on the order of 10 13 c m - 2 in the graphene layers. In FLG, we observe multiple FeC l 3 layers stacked in a variety of possible configurations with respect to one another. Lastly, we find that the microscope's electron beam can convert the FeC l 3 monolayer into FeOCl monolayers in a rectangular lattice. These results reveal the need for a combination of atomically resolved microscopy, spectroscopy, and DFT calculations to identify intercalated structures and study their properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions

Phonons are important carriers of energy and information in many cryogenic devices used for quantum information science and in fundamental physics experiments such as dark matter detectors. In these systems phonon behavior can be dominated by interfaces, hence there is increasing demand for a more detailed understanding of interfacial phonon transport in relevant material systems. Previous studies have focused on understanding thermal transport over the entire phonon spectrum at and above room temperature. At ultra-low temperatures, however, knowledge is missing regarding athermal phonon behavior due to the challenge in modeling the extreme conditions in micro-scale, heterogeneous cryogenic systems, as well as extracting single-phonon information from a large ensemble. In this work, we delineate interfacial phonon transport using a combination of classical molecular dynamics (MD) and phonon wave packet simulations, to illustrate the consistency and differences between the ensemble- and single-phonon dynamics. We consider three single-crystal Si surface reconstructions --- (1×1), (v3×v3) and (7×7) --- and model both experimentally observed Si(1×1)/Al interfaces and hypothesized Si(v3×v3)/Al and Si(7×7)/Al interfaces. The overall interfacial thermal conductance calculated from non-equilibrium MD shows that for the Si(1×1)/Al system, the presence of Al twin grain boundaries can hinder phonon transport and reduce thermal conductance by 2--12% relative to single-crystal Al; whereas the Si (v3×v3) and (7×7) reconstructions can enhance it by 6--19%. Normal mode decomposition reveals that both the increase and decrease in conductance are related to inelastic phonon scattering. Single-phonon wave packet simulations show results consistent with NEMD, while further suggesting that phonon polarization conversion is significant even when elastic transmission dominates, and that the interfacial structures have anisotropic impacts on atomic vibrations along different lattice directions. Our findings suggest alternative perspectives in achieving selective phonon transport through controlling interfacial structures of materials with atomically-precise fabrication techniques, and that the phonon wave packet formalism is a potentially powerful method for developing a detailed understanding of non-equilibrium phenomena in the low-temperature limit.

Lu, Zexi↗
DOE OSTI2024

Influence of Ga doping on magnetic properties, magnetocaloric effect, and electronic structure of pseudobinary GdZn 1 - x Ga x ( x = 0 - 0.1 )

Here, we explore the impact of introducing IIIA-group element Ga in place of IIB-group element Zn in binary intermetallic GdZn on its magnetic and magnetocaloric properties, as well as explicate the modified electronic band structure of the compound. The magnetic transition temperature of the compound decreases with the increase of Ga concentration in GdZn 1-x ⁢Ga x ⁢(x = 0–0.1) while the crystal structure (CsCl prototype) and lattice parameters remain unchanged. Our detailed analysis of magnetization and magnetocaloric data conclusively proves that long-ranged magnetic ordering exists in the sample, despite the magnetic interaction considerably weakening with the increase of Ga. The experimental data are rationalized using both a theoretical machine-learning model and first-principle density functional theory. The electronic band structure of GdZn is manifested with some unusual complex features which gradually diminish with Ga doping and the conventional sinusoidal feature of Ruderman-Kittel-Kasuya-Yosida-type interactions also disappears. A mean-field theory model is developed and can successfully describe the overall magnetocaloric behavior of the GdZn 1-x⁢ Ga x series of samples.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Raman Vibrations, Domain Structures, and Photovoltaic Effects in A‐Site La‐Modified BiFeO 3 Multiferroic Ceramics

Micro‐Raman spectroscopy, X‐ray diffraction, high‐resolution transmission electron microscopy ( TEM ), oxygen vacancies, synchrotron X‐ray absorption spectroscopy, magnetizations, optical band gaps, and photovoltaic ( PV ) effects have been studied in (Bi 1− x La x )FeO 3 ( BFO 100 x L) ceramics for x = 0.0, 0.05, 0.10, and 0.15. XRD , Raman spectra, and TEM confirm a rhombohedral R 3 c symmetry with the tilted FeO 6 oxygen octahedra in all compounds. The low‐frequency Raman vibrations become broader and shift toward higher frequency as La 3+ increases. Fe K‐edge synchrotron X‐ray absorptions reveal that Fe 3+ valence and Fe–O–Fe bond angle are not modified by the La 3+ substitution. All compounds exhibit a linear antiferromagnetic feature. Optical transmission reveals band gaps in the range of 2.22–2.24 eV. The heterostructures of indium tin oxide ( ITO ) film/(Bi 1− x La x )FeO 3 ceramics/Au film show a p – n junction‐like I – V characteristic behavior. The maximal PV power conversion efficiency can reach 0.19% in ITO / BFO 15L/Au under illumination of λ = 405 nm. A junction‐like theoretical model can reasonably describe open‐circuit voltage and short‐circuit current as a function of illumination intensity.

Tu, Chi‐Shun↗
DOE OSTI2018

Strain effects on domain structures in ferroelectric thin films from phase‐field simulations

Abstract Strain and applied external electric fields are known to influence domain evolution and associated ferroelectric responses in ferroelectric thin films. Here, phase‐field simulations are used to predict equilibrium domain structures and polarization‐field ( P ‐ E ) hysteresis loops of lead zirconate titanate (PZT) thin films under a series of mismatch strains, ranging from strongly tensile to strongly compressive. In particular, the evolution of domains and the P ‐ E curves under different applied strains reveal the mesoscale mechanism, the appearance of in‐plane polarization during domain switching, that is responsible for a relatively small coercive field and remnant polarization. A Landau energy distribution is analyzed to better understand the domain evolution under various strain conditions. The results provide guidance for choice of mismatched strains to yield the desired P ‐ E hysteresis loops and the domain structures.

Lin, Fang‐Yin↗
DOE OSTI2021

A Discussion of Strength Reduction Factor Development for Thermal Aging Effect on Nuclear Structural Alloys

In consideration of structural alloy property deterioration during long-term exposure to elevated temperatures, the yield and ultimate tensile strength reduction factors are provided in the Boiler and Pressure Vessel Code Section III for nuclear reactor component design and operation analysis. Because the Gen IV reactor requirement of 40 ~ 60 years of service life makes it difficult to acquire such long exposure test data for developing the reduction factors, they must be derived from test data with relatively short exposure by predictive methods considered to be reasonably reliable. A novel approach with a physically-based model has recently been proposed for application to development of reduction factors for 9Cr-1Mo-V. In the model, contributors to the tensile strength are first identified and related to definite microstructural features of the alloy, then some physically-based methods are employed to simulate the microstructural evolution, and finally the model is assembled with test-data-calibrated parameters to generate the yield and ultimate tensile strength reduction factors covering elevated temperature exposure for up to 57 years. The approach is undoubtedly a trailblazing development that will, if proven reliable, lead to a paradigm shift in predicting thermal aging behavior of many other alloys. Its debut application to Section III, however, concerns nuclear safety and naturally warrants objective, impartial, and thorough technical scrutiny. In the present paper, the novel and conventional approaches are discussed. Necessary improvements to the novel approach are recommended for its application to nuclear structural component design and analysis, and for its potential expanded use to other alloys.

Ren, Weiju↗
DOE OSTI2016

Global marine pollutants inhibit P-glycoprotein: Environmental levels, inhibitory effects, and cocrystal structure

The world’s oceans are a global reservoir of persistent organic pollutants to which humans and other animals are exposed. Although it is well known that these pollutants are potentially hazardous to human and environmental health, their impacts remain incompletely understood. We examined how persistent organic pollutants interact with the drug efflux transporter P-glycoprotein (P-gp), an evolutionarily conserved defense protein that is essential for protection against environmental toxicants. We identified specific congeners of organochlorine pesticides, polychlorinated biphenyls, and polybrominated diphenyl ethers that inhibit mouse and human P-gp, and determined their environmental levels in yellowfin tuna from the Gulf of Mexico. In addition, we solved the cocrystal structure of P-gp bound to one of these inhibitory pollutants, PBDE (polybrominated diphenyl ether)–100, providing the first view of pollutant binding to a drug transporter. The results demonstrate the potential for specific binding and inhibition of mammalian P-gp by ubiquitous congeners of persistent organic pollutants present in fish and other foods, and argue for further consideration of transporter inhibition in the assessment of the risk of exposure to these chemicals.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Effect of a structural disorder on the magnetic properties of the sodium–cobalt tellurate Na{sub 3.70}Co{sub 1.15}TeO{sub 6}

A new layered oxide, sodium–cobalt tellurate Na{sub 3.70}Co{sub 1.15}TeO{sub 6}, is synthesized and structurally characterized, and its static and dynamic magnetic properties are studied. This compound has a new monoclinic structure type with quasi-one-dimensional cation ordering in magnetically active layers. This compound is antiferromagnetically ordered at a Néel temperature T{sub N} ~ 3.3 K, and the temperature and field dependences of magnetization suggest competing antiferromagnetic and ferromagnetic interactions. EPR spectroscopy reveals complex spin dynamics when temperature changes and the presence of two different paramagnetic centers, which is attributed to the existence of two structurally nonequivalent (regular and antisite) positions for magnetic Co{sup 2+} ions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Multi-Scale Ordered Cell Structure for Cost Effective Production of Hydrogen by HTWS

Production of hydrogen using an electrochemical device provides for large scale, high efficiency conversion and storage of electrical energy. When renewable electricity is used for conversion of steam to hydrogen, a low-cost and low emissions pathway to hydrogen production emerges. This project was intended to demonstrate a high efficiency High Temperature Water Splitting (HTWS) stack for the electrochemical production of low cost H2. The innovations investigated address the limitations of the state of the art through the use of a novel architecture that introduces macro-features to provide mechanical support of a thin electrolyte, and micro-features of the electrodes to lower polarization losses. The approach also utilizes a combination of unique sets of fabrication options that are scalable to achieve manufacturing cost objectives. The development of HTWS process and device is guided by techno-economic and life cycle analyses.

08 HYDROGEN↗
DOE OSTI2024

Simulating the effect of grain structure and porosity on creep for powder bed fusion 316H

This report details results from modeling studies focused on identifying the potential factors influencing creep performance of 316H stainless steel manufactured using Laser Powder Bed Fusion (LPBF), with a focus on experimentally-observed and predicted differences between the response of the AM material and conventionally manufactured wrought 316H. The studies presented here systematically look at the role of grain structure, porosity and texture in the anisotropic creep behavior of the material under conditions expected in high temperature advanced nuclear reactors. A physics-based Crystal Plasticity Finite Element modeling approach has allowed us to look at these factors in isolation and study their role in the material's long-term deformation behavior. An update to the precipitation model used in the constitutive framework for 316H is also presented here, with the aim of improving the accuracy of our results from this modeling effort. This work is a step in the direction of gaining mechanistic understanding of the long-term deformation behavior of LPBF 316H, helping us model its long term performance and reducing the qualification time for the material.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of Initial Structure on Performance of High-Entropy Oxide Anodes for Li-Ion Batteries

Two different high-entropy oxide materials were synthesized and studied as Li-ion battery anodes. The two materials have the same active metal constituents but different inactive elements which result in different initial crystalline structures: rock salt for (MgFeCoNiZn)O and spinel for (TiFeCoNiZn)3O4. Local structural studies of the metal elements in these two materials over extended electrochemical cycling reveal that the redox processes responsible for the electrode capacity are independent of the initial crystallographic structure and that the capacity is solely dependent on the initial random distribution of the metal atoms and the amount of active metals in the starting material.

25 ENERGY STORAGE↗