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At least 1,153 records · Page 64

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DOE OSTI2025

Mapping strain and structural heterogeneities around bubbles in amorphous ionically conductive Bi 2 O 3

While amorphous materials are often approximated to have a statistically homogeneous atomic structure, they frequently exhibit localized structural heterogeneity that challenges simplified models. This study uses 4D scanning transmission electron microscopy to investigate the strain and structural modifications around gas bubbles in amorphous Bi 2 O 3 induced by argon irradiation. We present a method for determining strain fields surrounding bubbles that can be used to measure the internal pressure of the gas. Compressive strain is observed around the cavities, with higher-order crystalline symmetries emerging near the cavity interfaces, suggesting paracrystalline ordering as a result of bubble coarsening. This ordering, along with a compressive strain gradient, indicates that gas bubbles induce significant localized changes in atomic packing. By analyzing strain fields with maximum compressive strains of 3%, we estimate a lower bound on the internal pressure of the bubbles at 2.5 GPa. These findings provide insight into the complex structural behavior of amorphous materials under stress, particularly in systems with gas inclusions, and offer new methods for probing the local atomic structure in disordered materials. Although considering structural heterogeneity in amorphous systems is non-trivial, these features have crucial impacts on material functionalities, such as mechanical strength, ionic conductivity, and electronic mobility.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Solid breeder material crystal structure evolution due to Li burn up–Loss of crystal stability

Solid breeder materials for fusion power plants are subjected to extreme conditions of radiation damage, high temperature and designed component burn-up. Here, the loss of lattice stability of Li 2 TiO 3 due to Li burn-up was investigated using first principles-based approaches to aid evaluation of upper limit of component lifetime. The lattice stability is analyzed using calculated phonon dispersion in the Li 2 TiO 3 supercell, while Li burn-up is modeled by the introduction of Li-vacancies. It has been determined that the studied ceramic can be structurally stable up to ~40% of Li atoms burn-up. At 50% burn-up, the negative frequency branch in the phonon dispersion spectrum appears indicating the loss of lattice dynamical stability. Moreover, the structure obtained by introduction of unstable frozen phonons with minima energy amplitude also results in a phonon dispersion with negative branches in the structure obtained. Therefore, the system completely loses stability when approximately half of Li atoms are consumed.

36 MATERIALS SCIENCE↗

NASA NTRS2014

Overview of the Millimeter-Wave Thermal Launch System (MTLS) Project

In 2012, DARPA challenged the authors to launch a small thermal rocket into the air using millimeter waves. The resulting 2-year program, the Millimeter-Wave Thermal Launch System (MTLS), has been executed by NASA Ames Research Center and involves partnerships with General Atomics DIII-D Tokamak, the Air Force Research Laboratory, and the Army High Energy Laser Systems Test Facility (HELSTF). We define the MTLS program, describe its challenges, and outline its achievements

Parkin, Kevin Lewis↗

DOE OSTI2022

Effect of single atom Platinum (Pt) doping and facet dependent on the electronic structure and light absorption of Lanthanum Titanium Oxide (La 2 Ti 2 O 7 ): A Density Functional Theory study

Charge generation and separation are two key processes for semiconductor photocatalysis. Here, we use Pt as a single atom catalyst to systematically examine the facet-dependent electronic band structure and light absorption of the layered perovskite-type wide-gap semiconductor, lanthanum titanium oxide (La 2 Ti 2 O 7 , LTO) by means of density functional theory simulations. In this study, it is found that single Pt atom doping of different LTO surfaces (here, (100), (101) and (001)) can not only create states in the bandgap that would promote the formation of recombination centers, but also shift the optical absorption edge to the visible region. Interestingly, the Pt doping forms a heterojunction, with the valence band maximum consisting of Pt states and the conduction band minimum consisting of LTO states, respectively. To study the facet dependent surface activity, acetic acid (CH 3 COOH) was used as a model molecule to investigate the adsorption and charge transfer on the (101), (100) and (001) Pt-LTO surface facets. The results show that the (101) facet could enable stronger adsorption of CH 3 COOH by promoting more electron transfer during the interfacial interaction. Our theoretical findings aim to promote the design and optimization of the single atom catalysts (SACs) for photocatalytic applications and other broad catalysis systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Multichannel photoelectron phase lag across atomic barium autoionizing resonances

Phase lag associated with coherent control where an excited system decays into more than one product channel has been subjected to numerous investigations. Although previous theoretical studies have treated the phase lag across resonances in model calculations, quantitative agreement has never been achieved between the theoretical model and an experimental measurement of the phase lag from the ω-2ω ionization of atomic barium. Yamazaki and Elliot, Phys. Rev. Lett. 98, 053001 (2007); Phys. Rev. A 76, 053401 (2007), suggesting that a toy model with phenomenological parameters is inadequate to describe the observed phase lag behavior. Here the phase lag is treated quantitatively in a multichannel coupling formulation, and our calculation based on a multichannel quantum defect and R-matrix treatment achieves good agreement with the experimental observations. Our treatment also develops formulas to describe the effects of hyperfine depolarization on multiphoton ionization processes. Moreover, we identify resonances between Ba + 5d 3/2 and 5d 5/2 thresholds that have apparently never been experimentally observed and classified.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Binuclear Acetoniminato Derivatives of Iron and Chromium Carbonyls: A Theoretical Study

The structures and energetics of binuclear acetoniminato metal carbonyl derivatives of the types (Me 2 C═N) 2 Fe 2 (CO) n and (Me 2 C═N) 2 Cr 2 (CO) n have been investigated by density functional theory. The (Me 2 C═N) 2 Fe 2 (CO) 6 structure, with bridging Me 2 C═N ligands using only their nitrogen atoms to bridge an Fe═Fe bond related to experimentally known species, as well as a related (Me 2 C═N) 2 Cr 2 (CO) 8 structure, appear to be energetically preferred. Among carbonyl-richer systems, the iron system energetically prefers a {Me 2 C═NC(O)} 2 Fe 2 (CO) 6 structure with bridging Me 2 C═NC(O) ligands, whereas the chromium system energetically prefers a structure with a 2,3-diazabutadiene ligand having each nitrogen atom bonded to a Cr(CO) 5 moiety. Preferred structures for systems with fewer CO groups include the tetracarbonyl (Me 2 C═N) 2 Fe 2 (CO) 4 in which one of the bridging Me 2 C═N uses its C═N double bond to bond to an iron atom, as well as (Me 2 C═N)2Cr 2 (CO) n (n = 7, 6) structures with chromium–chromium multiple bonds bridged by Me2C═N groups.

Carbonyls↗

NASA NTRS2012

Comparative Sensitivities of Gravitational Wave Detectors Based on Atom Interferometers and Light Interferometers

We consider a class of proposed gravitational wave detectors based on multiple atomic interferometers separated by large baselines and referenced by common laser systems. We compute the sensitivity limits of these detectors due to intrinsic phase noise of the light sources, non-inertial motion of the light sources, and atomic shot noise and compare them to sensitivity limits for traditional light interferometers. We find that atom interferometers and light interferometers are limited in a nearly identical way by intrinsic phase noise and that both require similar mitigation strategies (e.g. multiple arm instruments) to reach interesting sensitivities. The sensitivity limit from motion of the light sources is slightly different and favors the atom interferometers in the low-frequency limit, although the limit in both cases is severe. Whether this potential advantage outweighs the additional complexity associated with including atom interferometers will require further study.

Baker, John G.↗

NASA NTRS2012

Comparison of Atom Interferometers and Light Interferometers as Space-Based Gravitational Wave Detectors

Baker, John G.↗

DOE OSTI2020

Modeling Molecules under Pressure with Gaussian Potentials

The computational modeling of molecules under high pressure is a growing research area that augments experimental high-pressure chemistry. Here, a new electronic structure method for modeling atoms and molecules under pressure, Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP) approach, is introduced. In this method, a set of Gaussian potentials is distributed evenly on the van der Waals surface of the investigated chemical system, leading to a compression of the electron density and the atomic scaffold. Since no parameters other than pressure need to be specified, GOSTSHYP allows straightforward geometry optimizations and ab initio molecular dynamics simulations of chemical systems under pressure for nonexpert users. In this work, calculated energies, bond lengths, and dipole moments under pressure fall within the range of established computational methods for high-pressure chemistry. A Diels-Alder reaction and the cyclotrimerization of acetylene showcase the ability of GOSTSHYP to model pressure-induced chemical reactions. The connection to mechanochemistry is pointed out.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Molecular dynamics simulations of displacement cascades in LiAlO2 and LiAl5O8 ceramics

Abstract Molecular dynamics was employed to investigate the radiation damage due to collision cascades in LiAlO 2 and LiAl 5 O 8 , the latter being a secondary phase formed in the former during irradiation. Atomic displacement cascades were simulated by initiating primary knock-on atoms (PKA) with energy values = 5, 10 and 15 keV and the damage was quantified by the number of Frenkel pairs formed for each species: Li, Al and O. The primary challenges of modeling an ionic system with and without a core–shell model for oxygen atoms were addressed and new findings on the radiation resistance of these ceramics are presented. The working of a variable timestep function and the kinetics in the background of the simulations have been elaborated to highlight the novelty of the simulation approach. More importantly, the key results indicated that LiAlO 2 experiences much more radiation damage than LiAl 5 O 8 , where the number of Li Frenkel pairs in LiAlO 2 was 3–5 times higher than in LiAl 5 O 8 while the number of Frenkel pairs for Al and O in LiAlO 2 are ~ 2 times higher than in LiAl 5 O 8 . The primary reason is high displacement threshold energies (E d ) in LiAl 5 O 8 for Li cations. The greater E d for Li imparts higher resistance to damage during the collision cascade and thus inhibits amorphization in LiAl 5 O 8 . The presented results suggest that LiAl 5 O 8 is likely to maintain structural integrity better than LiAlO 2 in the irradiation conditions studied in this work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Investigating phase transitions from local crystallographic analysis based on statistical learning of atomic environments in 2D MoS 2 -ReS 2

Traditionally, phase transitions are explored using a combination of macroscopic functional characterization and scattering techniques, providing insight into the average properties and symmetries of the lattice but local atomic level mechanisms during phase transitions generally remain unknown. Here, we explore the mechanisms of a phase transition between the trigonal prismatic and distorted octahedral phases of layered chalcogenides in the 2D MoS 2 - ReS 2 system from the observations of local degrees of freedom, namely atomic positions by Scanning Transmission Electron Microscopy (STEM). We employ local crystallographic analysis based on statistical learning of atomic environments to build a picture of the transition from the atomic level up and determine local and global variables controlling the local symmetry breaking. In particular, we argue that the dependence of the average symmetry breaking distortion amplitude on global and local concentration can be used to separate local chemical as well as global electronic effects on transition. This approach allows exploring atomic mechanisms beyond the traditional macroscopic descriptions, utilizing the imaging of compositional fluctuations in solids to explore phase transitions over a range of realized and observed local stoichiometries and atomic configurations.

25 ENERGY STORAGE↗

NASA NTRS2017

Tutorial on Atomic Oxygen Effects and Contamination

Atomic oxygen is the most predominant specie in low Earth orbit (LEO) and is contained in the upper atmosphere of many other planetary bodies. Formed by photo-dissociation of molecular oxygen, it is highly reactive and energetic enough to break chemical bonds on the surface of many materials and react with them to form either stable or volatile oxides. The extent of the damage for spacecraft depends a lot on how much atomic oxygen arrives at the surface, the energy of the atoms, and the reactivity of the material that is exposed to it. Oxide formation can result in shrinkage, cracking, or erosion which can also result in changes in optical, thermal, or mechanical properties of the materials exposed. The extent of the reaction can be affected by mechanical loading, temperature, and other environmental components such as ultraviolet radiation or charged particles. Atomic oxygen generally causes a surface reaction, but it can scatter under coatings and into crevices causing oxidation much farther into a spacecraft surface or structure than would be expected. Contamination can also affect system performance. Contamination is generally caused by arrival of volatile species that condense on spacecraft surfaces. The volatiles are typically a result of outgassing of materials that are on the spacecraft. Once the volatiles are condensed on a surface, they can then be fixed on the surface by ultraviolet radiation andor atomic oxygen reaction to form stable surface contaminants that can change optical and thermal properties of materials in power systems, thermal systems, and sensors. This tutorial discusses atomic oxygen erosion and contaminate formation, and the effect they have on typical spacecraft materials. Scattering of atomic oxygen, some effects of combined environments and examples of effects of atomic oxygen and contamination on spacecraft systems and components will also be presented.

Earth orbital environments↗

DOE OSTI2023

Thermodynamics and kinetics of Pb intercalation under graphene on SiC(0001)

SiC-supported graphene intercalated by a two-dimensional Pb monolayer can provide an appealing platform for spintronic applications. Such a monolayer structure is thermodynamically ultrastable, as observed in recent experiments. However, important fundamentals such as the structure of intercalated phases, locations of intercalated atoms, thermodynamic preference for intercalation, and intercalation pathways for this system have not yet been understood conclusively. Here, in this work, extensive density functional theory calculations are performed to assess Pb intercalation thermodynamics and kinetics under graphene on SiC(0001). We find that intercalation of isolated Pb atoms is strongly disfavored over adsorption on top of graphene. However, intercalation of complete Pb layers in the gallery between SiC and graphene buffer layer is strongly favored over supported Pb monolayers and moderately favored over formation of supported large three-dimensional Pb islands. We also find that initiation of intercalation either by individual Pb atoms directly penetrating graphene or by hopping under a static graphene step edge is energetically prohibitive at experimental temperatures. Consequently, more complex intercalation pathways are operative and further analyzed. We demonstrated that once an intercalated Pb monolayer forms around a graphene step edge, a facile Pb mass transport by Pb vacancy-mediated diffusion can be triggered for continued growth of the intercalated monolayer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1974

A relativistic analysis of clock synchronization

The relativistic conversion between coordinate time and atomic time is reformulated to allow simpler time calculations relating analysis in solar-system barycentric coordinates (using coordinate time) with earth-fixed observations (measuring earth-bound proper time or atomic time.) After an interpretation of terms, this simplified formulation, which has a rate accuracy of about 10 to the minus 15th power, is used to explain the conventions required in the synchronization of a world wide clock network and to analyze two synchronization techniques-portable clocks and radio interferometry. Finally, pertinent experiment tests of relativity are briefly discussed in terms of the reformulated time conversion.

Thomas, J. B.↗

DOE OSTI2023

Spin-squeezed Gottesman-Kitaev-Preskill codes for quantum error correction in atomic ensembles

Gottesman-Kitaev-Preskill (GKP) codes encode a qubit in displaced phase-space combs of a continuous-variable (CV) quantum system and are useful for correcting a variety of high-weight photonic errors. Here we propose atomic ensemble analogs of the single-mode CV GKP code by using the quantum central limit theorem to pull back the phase-space structure of a CV system to the compact phase space of a quantum spin system. We study the optimal recovery performance of these codes under error channels described by stochastic relaxation and isotropic ballistic dephasing processes using the diversity combining approach for calculating channel fidelity. Additionally, we find that the spin GKP codes outperform other spin system codes such as cat codes or binomial codes. Our spin GKP codes based on the two-axis countertwisting interaction and superpositions of SU(2) coherent states are direct spin analogs of the finite-energy CV GKP codes, whereas our codes based on one-axis twisting do not yet have well-studied CV analogs. A state preparation scheme for the spin GKP codes is proposed which uses the linear-combination-of-unitaries method, applicable to both the CV and spin GKP settings. Finally, we discuss a fault-tolerant approximate gate set for quantum computing with spin-GKP-encoded qubits, obtained by translating gates from the CV GKP setting using the quantum central limit theorem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1999

Vibration-Induced Droplet Atomization

Thermal management is critical to a number of technologies used in a microgravity environment and in Earth-based systems. Examples include electronic cooling, power generation systems, metal forming and extrusion, and HVAC (heating, venting, and air conditioning) systems. One technique that can deliver the large heat fluxes required for many of these technologies is two-phase heat transfer. This type of heat transfer is seen in the boiling or evaporation of a liquid and in the condensation of a vapor. Such processes provide very large heat fluxes with small temperature differences. Our research program is directed toward the development of a new, two-phase heat transfer cell for use in a microgravity environment. In this paper, we consider the main technology used in this cell, a novel technique for the atomization of a liquid called vibration-induced droplet atomization. In this process, a small liquid droplet is placed on a thin metal diaphragm that is made to vibrate by an attached piezoelectric transducer. The vibration induces capillary waves on the free surface of the droplet that grow in amplitude and then begin to eject small secondary droplets from the wave crests. In some situations, this ejection process develops so rapidly that the entire droplet seems to burst into a small cloud of atomized droplets that move away from the diaphragm at speeds of up to 50 cm/s. By incorporating this process into a heat transfer cell, the active atomization and transport of the small liquid droplets could provide a large heat flux capability for the device. Experimental results are presented that document the behavior of the diaphragm and the droplet during the course of a typical bursting event. In addition, a simple mathematical model is presented that qualitatively reproduces all of the essential features we have seen in a burst event. From these two investigations, we have shown that delayed droplet bursting results when the system passes through a resonance condition. This occurs when the initial acceleration of the diaphragm is higher than the critical acceleration and the driving frequency is larger than the initial resonance frequency of the diaphragm-droplet system. We have incorporated this droplet atomization device into a design for a new heat transfer cell for use in a microgravity environment. The cell is essentially a cylindrical container with a hot surface on one end and a cold surface on the other. The vibrating diaphragm is mounted in the center of the cold surface. Heat transfer occurs through droplet evaporation and condensation on the hot and cold ends of the cell. A prototype of this heat transfer cell has been built and tested. It can operate continuously and provides a modest level of heat transfer, about 20 W/sq cm. Our work during the next few years will be to optimize the design of this cell to see if we can produce a device that has significantly better performance than conventional heat exchangers and heat pipes.

Smith, M. K.↗

DOE OSTI2024

Tailoring Local Chemical Ordering via Elemental Tuning in High-Entropy Alloys

Due to the large multi-elemental space desired for property screening and optimization, high-entropy alloys (HEAs) hold greater potential over conventional alloys for a range of applications, such as structural materials, energy conversion, and catalysis. However, the relationship between the HEA composition and its local structural/elemental configuration is not well understood, particularly in noble-metal-based HEA nanomaterials, hindering the design and development of nano-HEAs in energy conversion and catalysis applications. In this work, we determined precise atomic-level structural and elemental arrangements in model HEAs composed of RhPtPdFeCo and RuPtPdFeCo to unveil their local characteristics. Notably, by changing just one constituent element in the HEA (Rh to Ru), we found dramatic changes in the elemental arrangement from complete random mixing to a local single elemental ordering feature. Additionally, we demonstrate that the local ordering in RuPtPdFeCo can be further controlled by varying the Ru concentration, allowing us to toggle between local Ru clustering and distinct heterostructures in multicomponent systems. Overall, our study presents a practical approach for manipulating local atomic structures and elemental arrangements in noble-metal-based HEA systems, which could provide in-depth knowledge to mechanistically understand the functionality of noble-metal-based HEA nanomaterials in practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

Propulsion Estimates for High Energy Lunar Missions Using Future Propellants

High energy propellants for human lunar missions are analyzed, focusing on very advanced ozone and atomic hydrogen. One of the most advanced launch vehicle propulsion systems, such as the Space Shuttle Main Engine (SSME), used hydrogen and oxygen and had a delivered specific impulse of 453 seconds. In the early days of the space program, other propellants (or so called metapropellants) were suggested, including atomic hydrogen and liquid ozone. Theoretical and experimental studies of atomic hydrogen and ozone were conducted beginning in the late 1940s. This propellant research may have provided screenwriters with the idea of an atomic hydrogen-ozone rocket engine in the 1950 movie, Rocketship X-M. This paper presents analyses showing that an atomic hydrogen-ozone rocket engine could produce a specific impulse over a wide range of specific impulse values reaching as high as 1,600 s. A series of single stage and multistage rocket vehicle analyses were conducted to find the minimum specific impulse needed to conduct high energy round trip lunar missions.

rocket propulsion↗