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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Exploring laser-material interactions of zirconium carbide under additive manufacturing conditions

Zirconium carbide (ZrC) is an ultra-high temperature ceramic with a melting temperature above 3000°C and a broad range of high temperature applications. Given the high melting and sintering temperatures of pure ZrC, producing near-net shape and fully dense parts remains challenging with conventional techniques. In this study, we investigate the fundamental laser-material interactions of ZrC under laser powder bed fusion (LPBF) additive manufacturing (AM) conditions. Normalized enthalpy, a scaling law term that is used in welding and AM literature for detailing laser-material interactions in metallic alloys, was calculated to determine the predictive capabilities of melt pool features in ZrC. Further, the melt pool quality of laser irradiated ZrC was used to compare LPBF relevant laser parameter combinations of laser power, scan speed, and beam diameter. Laser build parameters that resulted in desirable melt pool morphologies were applied to the fabrication of ZrC coupons using LPBF AM. A custom LPBF system was used to determine hatch spacing and layer height parameters that resulted in a fabricated sample with a density of 85% as measured by Archimedes and a Vicker's microhardness of 20.9 ± 1.9 GPa. This investigation reveals the laser-material interactions of ZrC under AM relevant conditions and is the first step towards LPBF fabrication of ZrC parts.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Fundamental Neutron Physics: Theory and Analysis

The goal of the proposed research is the study of the possible manifestations of new physics beyond the Standard model in fundamental neutron physics, with emphasis on fundamental symmetries and "exotic'' interactions. The main part of the research will be focused on theoretical support of the search for Time Reversal Invariance Violation (TRIV) in neutron nuclei scattering. The existence of our universe, and the prevalence of matter over antimatter, requires TRIV (the impossibility of going from the past to the future). However, the source of TRIV in the Standard model is not strong enough to explain why our universe exists. Thus, the observation of large TRIV effects will be a clear signal of new physics. The proposed research topics include calculations of Parity Violating (PV) and TRIV effects in neutron nuclei scattering on different targets, and the study of the possible manifestations of new physics in neutron-decays, neutron-antineutron oscillations, and in interactions of ultra-cold neutrons with nuclei. This research will provide theoretical support to the ongoing experimental programs related to the search for TRIV in neutron scattering at Los Alamos National Laboratory and J-PARC (Japan), and will contribute in the efforts in searching for new physics in fundamental neutron physics experiments at the Oak Ridge National Laboratory, and at other national and international neutron research centers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Magnon-mediated exciton–exciton interaction in a van der Waals antiferromagnet

Excitons are fundamental excitations that govern the optical properties of semiconductors. Interactions between excitons can lead to various emergent phases of matter and large nonlinear optical responses. In most semiconductors, excitons interact via exchange interactions or phase-space filling. Correlated materials that host excitons coupled to other degrees of freedom could offer pathways for controlling these interactions. Here, in this study, we demonstrate magnon-mediated interactions between excitons in CrSBr, an antiferromagnetic semiconductor. These interactions manifest as the dependence of the exciton energy on the exciton density via a magnonic adjustment of the spin canting angle. Our study demonstrates the emergence of quasiparticle-mediated interactions in correlated quantum materials, leading to large nonlinear optical responses and potential device concepts such as magnon-mediated quantum transducers.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Indium Tin-Doped Oxide Interactions with Solvent Radiolysis Products

Transparent conductive oxides (TCOs), such as indium tin-doped oxide (ITO), are ubiquitous as components of electronics and are ideal electrode substrates for catalysis, energy transformation reactions, and energy storage applications. Recently, researchers have recognized their effectiveness as electrode materials for manipulating actinide oxidation states in solution. Despite their popularity as electrode materials, prior studies focused extensively on the direct radiolysis of TCO materials in air and rarely examined these effects within a solution, limiting our fundamental understanding of the interactions between solvent radiolysis products and these substrates in high radiation environments. Here, in this study, we characterize the effects of solvent radiolysis products—arising from the gamma irradiation of water, aqueous nitric acid solutions, and n-dodecane—on the composition, surface speciation, and band structure of ITO thin films on a glass substrate as a function of absorbed dose using UV-visible spectroscopy, scanning electron microscopy, photoelectrochemistry, and X-ray photoelectron spectroscopy. Our work demonstrates that mesoporous thin film electrodes of ITO exposed to gamma radiation in each solvent accumulate defects and exhibit solvent and dose dependent changes to their surface and interfacial properties. These electrodes maintain their electrochemical function and improve their photoelectrochemical performance up to at least 100 kGy of accumulated gamma dose, confirming their utility in solvents exposed to ionizing radiation fields.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Modeling multidimensional and multispecies biofilms in porous media

ABSTRACT Modeling multidimensional and multispecies biofilm in porous media at the pore scale is challenging due to the need to simultaneously track the microbial community in the biofilms and the interfaces between the biofilms and the fluid. Therefore, researchers usually assume that the model has only one dimension in space or has only one microbial species. This work uses bioremediation of U(VI)‐contaminated groundwater as the context to develop a two‐dimensional and multispecies biofilm model. The model simulates the transverse mixing zone in which U(VI) is mixed with propionate, a nutrient externally supplied to stimulate the growth of microorganisms. The model considers multiple interactions among fluid flow, transport and reaction of chemical species, and growth of biofilm. The biofilm consists of two types of active biomass (syntrophs and dissimilatory metal reducing bacteria [DMBR]) and inert biomass. The two types of active biomass collaboratively remove U(VI). The model outputs biomass distribution, chemical species concentrations, and fluid flow at the pore scale to fundamentally study the multiple interactions. The model also outputs the contaminant removal rate that can be potentially used for up‐scaling studies. The simulated results are generally consistent with experimental observations from other studies in trend. The trend can be explained by the multiple interactions based on thermodynamics and microbial kinetics. Biotechnol. Bioeng. 2017;114: 1679–1687. © 2017 Wiley Periodicals, Inc.

Tang, Youneng↗
DOE OSTI2016

Sequential programmable self-assembly: Role of cooperative interactions

Here, we propose a general strategy of “sequential programmable self-assembly” that enables a bottom-up design of arbitrary multi-particle architectures on nano- and microscales. We show that a naive realization of this scheme, based on the pairwise additive interactions between particles, has fundamental limitations that lead to a relatively high error rate. This can be overcome by using cooperative interparticle binding. The cooperativity is a well known feature of many biochemical processes, responsible, e.g., for signaling and regulations in living systems. Here we propose to utilize a similar strategy for high precision self-assembly, and show that DNA-mediated interactions provide a convenient platform for its implementation. In particular, we outline a specific design of a DNA-based complex which we call “DNA spider,” that acts as a smart interparticle linker and provides a built-in cooperativity of binding. We demonstrate versatility of the sequential self-assembly based on spider-functionalized particles by designing several mesostructures of increasing complexity and simulating their assembly process. This includes a number of finite and repeating structures, in particular, the so-called tetrahelix and its several derivatives. Due to its generality, this approach allows one to design and successfully self-assemble virtually any structure made of a “GEOMAG” magnetic construction toy, out of nanoparticles. According to our results, once the binding cooperativity is strong enough, the sequential self-assembly becomes essentially error-free.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

A transverse electron target for heavy ion storage rings

Electron-ion interaction processes are of fundamental interest for several research fields like atomic and astrophysics as well as plasma applications. To address this topic, a transverse electron target based on the crossed beam technique was designed and constructed for the application in storage rings. Using a sheet beam of free electrons in crossed beam geometry promises a good energy resolution and gives access to the interaction region for spectroscopy. The produced electron beam has a length of 10 cm in ion beam direction and a width in the transverse plane of 5 mm. Therewith, electron densities of up to 10{sup 9} electrons/cm{sup 3} are reachable in the interaction region. The target allows the adjustment of the electron beam current and energy in the region of several 10 eV to a few keV. Simulations have been performed regarding the energy resolution for electron-ion collisions and its influence on spectroscopic measurements. Also, the effect on ion-beam optics due to the space charge of the electron beam was investigated. Presently the electron target is integrated into a test bench to evaluate its performance for its dedicated installation at the storage rings of the FAIR facility. Therefore, optical diagnostics of the interaction region and charge state analysis with a magnetic spectrometer is used. Subsequently, the target will be installed temporarily at the Frankfurt Low-Energy Storage Ring (FLSR) for further test measurements.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Nonequilibrium Phenomena in Plasmas in Contact with Liquids

Plasma-liquid interaction is a low-temperature plasma science frontier involving fundamental issues in plasma-materials interaction, multiphase kinetics, and collective effects. Plasmas in contact with liquids present two distinctive types of nonequilibrium: kinetic - across the interface - involving complex physical and chemical kinetics; and dissipative - along the interface - comprising superficial transport that is often conducive to instabilities and the formation of dissipative structures such as spot patterns. The project investigated dissipative and kinetic nonequilibrium phenomena concurrently in plasmas in contact with liquid water electrodes. The project’s objective was to determine the properties of dissipative (macroscopic) and kinetic (microscopic) nonequilibrium phenomena, and the interrelation between them, in low-temperature atmospheric-pressure plasmas in contact with liquid electrodes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Many-body entanglement in solid-state emitters

The preparation and control of quantum states lie at the heart of quantum information science. Recent advances in solid-state quantum emitters (QEs) and nanophotonics have transformed the landscape of quantum photonic technologies, enabling scalable generation of quantum states of light and matter. A new frontier in solid-state quantum photonics is the engineering of many-body interactions between QEs and photons to achieve robust coherence and controllable many-body entanglement. These entangled states, including photonic graph and cluster states, superradiant emission and emergent quantum phases, are promising for quantum computation, sensing and simulation. However, intrinsic inhomogeneities and decoherence in solid-state platforms pose considerable challenges in realizing such complex entangled states. This Review provides an overview of fundamental many-body interactions and dynamics at the light–matter interfaces of solid-state QEs and discusses recent advances in mitigating decoherence and harnessing robust many-body coherence.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Mechanical and Thermal Properties of Irradiated SiC/SiC Composites: Bridge Continuum Models With Atomic-level Simulations

Due to their excellent high-temperature fracture, creep, corrosion, and thermal shock resistance in addition to their high thermo-chemical stability, reduced activation, and low radiation- induced after heat, silicon carbide-fiber/silicon carbide-matrix (SiC/SiC) composites are being developed as structural materials for first wall and breeder blanket applications in advanced fusion power plants. In such applications these materials will be subjected to a high heat flux that imposes extremely stringent requirements on the minimum thermal conductivity needed. Also, SiC offers a number of potential applications for both electron devices and structural components as an inert matrix for the transmutation of plutonium and as cladding material for gas-cooled fission reactor. There has been a rapid growth of activity in the experimental study and the modeling of energetic-beam interactions, such as those encountered in ion-beam processing or in irradiation environments, on the structure and properties of SiC. During the last decade, understanding the basics of ion-solid interaction and irradiation damage has led to significant developments in state-of-the-art atomic-level, meso-scale simulations and continuum models of mechanical and thermal property prediction, and these different scales studies have dramatically advanced the understanding of defect and defect processes in a number of materials, ranging from metals to semiconductors to insulators. Recent progress in multi-scale simulations of fundamental ion-solid interactions, defect generation and defect evolution in SiC, as well as its property degradation under irradiation, is reviewed, which will provide significant insights into the radiation resistance behavior of SiC and SiC/SiC composites. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2019

Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin

A large number of low-resolution models have been proposed in the last decades to reduce the computational cost of molecular dynamics simulations for bio-nano systems, such as those involving the interactions of proteins with functionalized nanoparticles (NPs). For the proteins, “minimalist” models at the one-bead-per residue (Cα-based) level and with implicit solvent are well established. For the gold NPs, widely explored for biotechnological applications, mesoscale (MS) models treating the NP core with a single spheroidal object are commonly proposed. In this representation, the surface details (coating, roughness, etc.) are lost. These, however, and the specificity of the functionalization, have been shown to have fundamental roles for the interaction with proteins. We presented a mixed-resolution coarse-grained (CG) model for gold NPs in which the surface chemistry is reintroduced as superficial smaller beads. We compared molecular dynamics simulations of the amyloid β2-microglobulin represented at the minimalist level interacting with NPs represented with this model or at the MS level. Our finding highlights the importance of describing the surface of the NP at a finer level as the chemical-physical properties of the surface of the NP are crucial to correctly understand the protein-nanoparticle association.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Noncentrosymmetric Triangular Magnet CaMnTeO 6 : Strong Quantum Fluctuations and Role of s 0 versus s 2 Electronic States in Competing Exchange Interactions

Abstract Noncentrosymmetric triangular magnets offer a unique platform for realizing strong quantum fluctuations. However, designing these quantum materials remains an open challenge attributable to a knowledge gap in the tunability of competing exchange interactions at the atomic level. Here, a new noncentrosymmetric triangular S = 3/2 magnet CaMnTeO 6 is created based on careful chemical and physical considerations. The model material displays competing magnetic interactions and features nonlinear optical responses with the capability of generating coherent photons. The incommensurate magnetic ground state of CaMnTeO 6 with an unusually large spin rotation angle of 127°(1) indicates that the anisotropic interlayer exchange is strong and competing with the isotropic interlayer Heisenberg interaction. The moment of 1.39(1) µB , extracted from low‐temperature heat capacity and neutron diffraction measurements, is only 46% of the expected value of the static moment 3 µB . This reduction indicates the presence of strong quantum fluctuations in the half‐integer spin S = 3/2 CaMnTeO 6 magnet, which is rare. By comparing the spin‐polarized band structure, chemical bonding, and physical properties of AMnTeO 6 ( A = Ca, Sr, Pb), how quantum‐chemical interpretation can illuminate insights into the fundamentals of magnetic exchange interactions, providing a powerful tool for modulating spin dynamics with atomically precise control is demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Semiclassical approach to dynamics of interacting fermions

Understanding the behaviour of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of this. Already in equilibrium, fermions are notoriously hard to handle due to the sign problem. Out of equilibrium, an important outstanding problem is the efficient numerical simulation of the dynamics of these systems. In this work we develop a new semiclassical phase-space approach (a.k.a. the truncated Wigner approximation) for simulating the dynamics of interacting fermions in arbitrary dimensions. As fermions are essentially non-classical objects, a phase-space is constructed out of all fermionic bilinears. Classical phase-space is thus comprised of highly non-local (hidden) variables representing these bilinears, and the cost of the method is that it scales quadratic rather than linear with system size. We demonstrate the strength of the method by comparing the results to the exact quantum dynamics of fermion expansion in the Hubbard model and quantum thermalization in the Sachdev–Ye–Kitaev (SYK) model for small systems, where the semiclassics nearly perfectly reproduces correct results. We furthermore analyse fermion expansion in a larger, intractable by exact methods, 2D Hubbard model, which is directly relevant to recent cold atom experiments. - Highlights: • We propose a semiclassical method to simulate dynamics of interacting fermions. • A phase-space is constructed out of all fermionic bilinears. • We study quantum thermalization in the Sachdev–Ye–Kitaev model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Soliton formation and topology manipulation of coupled spins via ultrafast re-magnetization

The major goal of the project was to explore the properties of magnetic order driven far out of equilibrium by optical excitations. These include fundamental questions related to the interplay of magnetic, structural and electronic degrees of freedom in materials that are optically excited. These problems break down in short term quenching of the magnetization as a results of the energy of the optical pulse studying how the energy of the optical pulse and the angular momentum of the magnetization flow between the different degrees of freedom. This is followed by the longer time re-emergence of the magnetism as the system cools. Within this goal we explored the formation of solitons, both with and without non-trivial topology, via rapid re-magnetization processes after optical-driven ultrafast demagnetization. Guided by theory, we predict that turbulence and modulational instabilities will drive the formation of solitons, including dispersive shock waves, magnon droplets, and skyrmions. In the case of topological defect formation, i.e. skyrmion generation, related processes have long been predicted based on general principles of symmetry-breaking phase transitions; the density of topological defects in a long-range-ordered phase can be controlled by varying the quench rate through the second-order phase transition, i.e. the Kibble-Zurek (KZ) mechanism. We, more broadly, had the goal to study a range of other emergent magnetic behaviors after optical excitation. While great attention has been given to ultrafast demagnetization, less is known of the subsequent spin dynamics and coupling to the lattice. What is increasingly appreciated is that ultrafast demagnetization leads to spin currents that can carry angular momentum from the rapidly demagnetized sample. These spin currents appear in many ways but fundamentally controls demagnetization, drives interactions between regions of the material, and control the spin resulting structure. They can be probed many ways including THz emission which, in turn, gives insight into the demagnetization processes. Simultaneously if there is magneto-elastic coupling ultrafast demagnetization can drive structural excitations that are not expected from thermal energy added to the lattice. We explored a range of complex phenomena that arise from photo-excitation of magnetic systems with the coupling of electronic, magnetic and structural degrees of freedom. We have made a number of fundamental discoveries that are reflected in our publications list with additional work still being prepared for publication. Highlights of this work include (i) ultra-efficient, nonlinear THz surface acoustics (ii) spin-current-mediated rapid magnon localization and coalescence, (iii) spin-wave soliton formation in ferromagnetic FePt nanoparticles, (iv) dynamic phonon coupling in elemental antiferromagnetic Cr, (v) THz emission from Co/Pt bilayers and FeRh/Pt bilayers, (vi) theoretical investigation of spin hydrodynamics, solitons and shock waves, and (vii) ultrafast perturbation of magnetic domains by optical pumping.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Vortex jump behavior in coupled nanomagnetic heterostructures

The spin configuration and magnetic behavior in patterned nanostructures can be controlled by manipulating the interplay between the competing energy terms. This in turn requires fundamental knowledge of the magnetic interactions at the local nanometer scale. Here in this article, we report on the spin structure and magnetization behavior of patterned discs containing exchange coupled ferromagnetic layers with additional exchange bias to an antiferromagnetic layer. The magnetization reversal was explored by direct local visualization of the domain behavior using in-situ Lorentz transmission electron microscopy, from which quantitative magnetic induction maps were reconstructed. The roles of the main competing energy terms were elucidated and the reversal mechanism was identified as a coupled phenomenon of incoherent rotation in the exchange-biased layer and localized vortex nucleation and discontinuous propagation in the free layer, including an anomalous jump in the trajectory. The observations were supported by micromagnetic simulations and modeled phase shift simulations. In conclusion, the work presented here provides fundamental insights into opportunities for macroscopic control of the energy landscape of magnetic heterostructures for functional applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Spatiotemporal Metabolic Network Models Reveal Complex Autotroph-Heterotroph Biofilm Interactions Governed by Photon Incidences

Autotroph-heterotroph interactions are ubiquitous in natural environment and play a key role in controlling various essential ecosystem functions, such as production and utilization of organic matter, cycling of nitrogen, sulfur, and other chemical elements. Understanding how these biofilm metabolic interactions are constrained in space and time remains challenging because fully predictive models designed for this purpose are currently limited. Toward filling this gap, here we developed community metabolic network models for two autotroph-heterotroph biofilm consortia (termed UCC-A and UCC-O), which share a suite of common heterotrophic members but have a single distinct photoautotrophic cyanobacterium (Phormidesmis priestleyi str. ANA and Phormidium sp. OSCR) that provides organic carbon and nitrogen sources to support the growth of heterotrophic partners. After determining model parameters by data fitting using the spatiotemporal distributions of microbial abundances, we comparatively analyzed the resulting biofilm models to examine any fundamental differences in microbial interactions between the two consortia under the variation of key environmental variables: CO2 and photon levels. The UCC-A model predicted generally expected responses, i.e., the autotroph population increased in response to elevated levels of CO2 and photon, followed by increase in the heterotroph population. In contrast, the UCC-O model showed somewhat complicated dynamics, e.g., higher photon incidence rates resulted in the increase in autotroph population but decrease in heterotroph population due to the lowered provision of glucose from the autotroph. A further analysis showed that species coexistence was governed by the photon incidences rather than the carbon availability for UCC-O, which was the opposite for UCC-A.

Phalak, Poonam↗
DOE OSTI2014

Interface-assisted molecular spintronics

Molecular spintronics, a field that utilizes the spin state of organic molecules to develop magneto-electronic devices, has shown an enormous scientific activity for more than a decade. But, in the last couple of years, new insights in understanding the fundamental phenomena of molecular interaction on magnetic surfaces, forming a hybrid interface, are presenting a new pathway for developing the subfield of interface-assisted molecular spintronics. The recent exploration of such hybrid interfaces involving carbon based aromatic molecules shows a significant excitement and promise over the previously studied single molecular magnets. In the above new scenario, hybridization of the molecular orbitals with the spin-polarized bands of the surface creates new interface states with unique electronic and magnetic character. This study opens up a molecular-genome initiative in designing new handles to functionalize the spin dependent electronic properties of the hybrid interface to construct spin-functional tailor-made devices. Through this article, we review this subject by presenting a fundamental understanding of the interface spin-chemistry and spin-physics by taking support of advanced computational and spectroscopy tools to investigate molecular spin responses with demonstration of new interface phenomena. Spin-polarized scanning tunneling spectroscopy is favorably considered to be an important tool to investigate these hybrid interfaces with intra-molecular spatial resolution. Finally, by addressing some of the recent findings, we propose novel device schemes towards building interface tailored molecular spintronic devices for applications in sensor, memory, and quantum computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A Succession of Cloud, Precipitation, Aerosol and Air Quality Field Experiments in the Coastal Urban Environment

The interactions and feedbacks among clouds, aerosols, pollutants, and the thermodynamic and kinematic environment remains an area of active research with important implications for our understanding of climate, weather and air quality. These linkages are further complicated in coastal and urban environments where local circulations and anthropogenic influences impact each of these components and their interactions. Within this context, fundamental questions regarding the lifecycle of convective clouds, aerosols and pollutants have brought together a diverse, integrated, and interagency collaboration of scientists to collect and analyze measurements, in the Houston, Texas, area, from the summer of 2021 through the summer of 2022, with subsequent modeling studies to address these important research objectives. Herein, the U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) Facility and Atmospheric System Research (ASR) Program, the National Science Foundation’s (NSF) Physical and Dynamic Meteorology Program, the National Aeronautic and Space Administration’s (NASA’s) Tropospheric Composition Research and Health and Air Quality Applied Sciences Programs and the Texas Commission on Environmental Quality (TCEQ) are collaborating on a joint set of field campaigns to study the interactions of cloud, aerosol, and pollutants within the coastal, urban environment. In the Houston area, onshore flow from the Gulf of Mexico and the associated sea breeze circulation generates numerous isolated convective cells, particularly in the summer months, that interact with a variety of urban and industrial emissions.

54 ENVIRONMENTAL SCIENCES↗