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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Designing order–disorder transformation in high-entropy ferritic steels

Order–disorder transformations hold an essential place in chemically complex high-entropy ferritic steels (HEFSs) due to their critical technological application. The chemical inhomogeneity arising from mixing of multi-principal elements of varying chemistry can drive property altering changes at the atomic scale, in particular short-range order. Using density-functional theory-based linear-response theory, we predict the effect of compositional tuning on the order–disorder transformation in ferritic steels—focusing on Cr–Ni–Al–Ti–Fe HEFSs. We show that Ti content in Cr–Ni–Al–Ti–Fe solid solutions can be tuned to modify short-range order that changes the order–disorder path from BCC-B2 (Ti atomic-fraction = 0) to BCC-B2-L2 1 (Ti atomic-fraction > 0) consistent with existing experiments. Our study suggests that tuning degree of SRO through compositional variation can be used as an effective means to optimize phase selection in technologically useful alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Revealing atomic-scale switching pathways in van der Waals ferroelectrics

Two-dimensional (2D) van der Waals (vdW) materials hold the potential for ultrascaled ferroelectric (FE) devices due to their silicon compatibility and robust polarization down to atomic scale. However, the inherently weak vdW interactions enable facile sliding between layers, introducing complexities beyond those encountered in conventional ferroelectric materials and presenting substantial challenges in uncovering intricate switching pathways. Here, we combine atomic-resolution imaging under in situ electrical biasing conditions with first-principles calculations to unravel the atomic-scale switching mechanisms in SnSe, a vdW group IV monochalcogenide. Our results uncover the coexistence of a consecutive 90° switching pathway and a direct 180° switching pathway from antiferroelectric (AFE) to FE order in this vdW system. Atomic-scale investigations and strain analysis reveal that the switching processes simultaneously induce interlayer sliding and compressive strain, while the lattice remains coherent despite the presence of multidomain structures. These findings elucidate vdW ferroelectric switching dynamics at atomic scale and lay the foundation for the rational design of 2D ferroelectric nanodevices.

Li, Xinyan [Rice University, Houston, TX (United S↗
DOE OSTI2024

Modeling Si/SiGe quantum dot variability induced by interface disorder reconstructed from multiperspective microscopy

SiGe heteroepitaxial growth yields pristine host material for quantum dot qubits, but residual interface disorder can lead to qubit-to-qubit variability that might pose an obstacle to reliable SiGe-based quantum computing. By convolving data from scanning tunneling microscopy and high-angle annular dark field scanning transmission electron microscopy, we reconstruct 3D interfacial atomic structure and employ an atomistic multi-valley effective mass theory to quantify qubit spectral variability. The results indicate (1) appreciable valley splitting (VS) variability of ~50% owing to alloy disorder and (2) roughness-induced double-dot detuning bias energy variability of order 1–10 meV depending on well thickness. For measured intermixing, atomic steps have negligible influence on VS, and uncorrelated roughness causes spatially fluctuating energy biases in double-dot detunings potentially incorrectly attributed to charge disorder. Our approach yields atomic structure spanning orders of magnitude larger areas than post-growth microscopy or tomography alone, enabling more holistic predictions of disorder-induced qubit variability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1996

Permeation of protons, potassium ions, and small polar molecules through phospholipid bilayers as a function of membrane thickness

Two mechanisms have been proposed to account for solute permeation of lipid bilayers. Partitioning into the hydrophobic phase of the bilayer, followed by diffusion, is accepted by many for the permeation of water and other small neutral solutes, but transient pores have also been proposed to account for both water and ionic solute permeation. These two mechanisms make distinctively different predictions about the permeability coefficient as a function of bilayer thickness. Whereas the solubility-diffusion mechanism predicts only a modest variation related to bilayer thickness, the pore model predicts an exponential relationship. To test these models, we measured the permeability of phospholipid bilayers to protons, potassium ions, water, urea, and glycerol. Bilayers were prepared as liposomes, and thickness was varied systematically by using unsaturated lipids with chain lengths ranging from 14 to 24 carbon atoms. The permeability coefficient of water and neutral polar solutes displayed a modest dependence on bilayer thickness, with an approximately linear fivefold decrease as the carbon number varied from 14 to 24 atoms. In contrast, the permeability to protons and potassium ions decreased sharply by two orders of magnitude between 14 and 18 carbon atoms, and leveled off, when the chain length was further extended to 24 carbon atoms. The results for water and the neutral permeating solutes are best explained by the solubility-diffusion mechanism. The results for protons and potassium ions in shorter-chain lipids are consistent with the transient pore model, but better fit the theoretical line predicted by the solubility-diffusion model at longer chain lengths.

NASA Program Exobiology↗
NASA NTRS2002

Simulations of Ground and Space-Based Oxygen Atom Experiments

Fast, pulsed atomic oxygen sources are a key tool in ground-based investigations of spacecraft contamination and surface erosion effects. These technically challenging ground-based studies provide a before and after picture of materials under low-earth-orbit (LEO) conditions. It would be of great interest to track in real time the pulsed flux from the source to the surface sample target and beyond in order to characterize the population of atoms and molecules that actually impact the surface and those that make it downstream to any coincident detectors. We have performed simulations in order to provide such detailed descriptions of these ground-based measurements and to provide an assessment of their correspondence to the actual LEO environment. Where possible we also make comparisons to measured fluxes and erosion yields. To perform the calculations we use a detailed description of a measurement beam and surface geometry based on the W, pulsed apparatus at Montana State University. In this system, a short pulse (on the order of 10 microseconds) of an O/O2 beam impacts a flat sample about 40 cm downstream and slightly displaced &om the beam s central axis. Past this target, at the end of the beam axis is a quadrupole mass spectrometer that measures the relative in situ flux of 0102 to give an overall normalized erosion yield. In our simulations we use the Direct Simulation Monte Carlo (DSMC) method, and track individual atoms within the atomic oxygen pulse. DSMC techniques are typically used to model rarefied (few collision) gas-flows which occur at altitudes above approximately 110 kilometers. These techniques are well suited for the conditions here, and multi-collision effects that can only be treated by this or a similar technique are included. This simulation includes collisions with the surface and among gas atoms that have scattered from the surface. The simulation also includes descriptions of the velocity spread and spatial profiles of the O/O2 beam obtained from separate measurements. These computations use basic engineering models for the gas-gas and gas-surface scattering and focus on the influence of multi-collision effects. These simulations characterize many important quantities of interest including the actual flux of atoms that reach the surface, the energy distribution of this flux, as well as the direction of the velocity of the flux that strikes the surface. These quantities are important in characterizing the conditions which give rise to measured surface erosion. The calculations also yield time- snapshots of the pulse as it impacts and flows around the surface. These snapshots reveal the local environment of gas near the surface for the duration of the pulse. We are also able to compute the flux of molecules that travel downstream and reach the spectrometer, and we characterize their velocity distribution. The number of atoms that reach the spectrometer can in fact be influenced by the presence of the surface due to gas-gas collisions from atoms scattered h m the surface, and it will generally be less than that with the surface absent. This amounts to an overall normalization factor in computing erosion yields. We discuss these quantities and their relationship to the gas-surf$ce interaction parameters. We have also performed similar calculations corresponding to conditions (number densities, temperatures, and velocities) of low-earth orbit. The steady-state nature and lower overall flux of the actual space environment give rise to differences in the nature of the gas-impacts on the surface from those of the ground-based measurements using a pulsed source.

Minton, T. K.↗
DOE OSTI2021

Effect of surface steps on chemical ordering in the subsurface of Cu(Au) solid solutions

Atomic steps are typically assumed to only influence surface phenomena of solids. In contrast, in this paper we show, using in-situ atomic-resolution electron microscopy observations and atomistic modeling, the pronounced effect from surface stepsin inducing compositional and structural evolution in the subsurface of a Cu(Au) solid solution. We find that Au surface segregation results in a stacked sequence of Cu-Au ordered phases in the subsurface. The presence of a monatomic step at the surface induces the formation of an anti-phase boundary that extends from the surface step to deeper layers by maintaining the same composition profile associated with each terrace. The bunching of surface steps induces chemical disordering of the Cu-Au ordered phases in the subsurface region of the bunched steps. These results demonstrate the instant propagation of surface dynamics of atomic steps into the subsurface region and can find broader applicability in utilizing surface defects to tune the composition and structure in the subsurface of alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atom Interferometry with Floquet Atom Optics

Floquet engineering offers a compelling approach for designing the time evolution of periodically driven systems. We implement a periodic atom-light coupling to realize Floquet atom optics on the strontium 1 S 0 - 3 P 1 transition. These atom optics reach pulse efficiencies above 99.4% over a wide range of frequency offsets between light and atomic resonance, even under strong driving where this detuning is on the order of the Rabi frequency. Moreover, we use Floquet atom optics to compensate for differential Doppler shifts in large momentum transfer atom interferometers and achieve state-of-the-art momentum separation in excess of 400 ℏ⁢k. In conclusion, this technique can be applied to any two-level system at arbitrary coupling strength, with broad application in coherent quantum control.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Complex concentrated alloys and chemical short-range ordering

Abstract Complex concentrated alloys (CCAs) are materials comprising three or more elements in similar proportions and possessing structural but no chemical long-range order. Fascination with CCAs has grown over the last 20 years and to date, CCAs have opened a new materials design paradigm and horizon for discovery of materials to meet the demands of applications in aggressive environments. Understanding the fundamental mechanisms controlling their response, however, is challenging due to the chemical and structural variations that wildly fluctuate over fine atomic and nanoscales. This issue focuses on the experimental, computational, and theoretical investigations that aim to uncover phenomena and processes determining the structure, kinetics, mechanics, or deformation mechanisms in CCAs at the atomic scale. At the atomic scale at which they operate, chemical short-range ordering can be influential. This issue further addresses the capabilities, as well as the debatable need, to characterize, predict, and relate short-range ordering to material performance. Collectively, the articles in this issue highlight the insights, understanding, and experimental and computational tools that attempt to create property-tunable CCAs “from the atom up” by treating short-range ordering and engineering atomic-scale mechanisms. Graphical abstract

36 MATERIALS SCIENCE↗
NASA NTRS1988

Experimental results on atomic oxygen corrosion of silver

The results of an experimental study of the reaction kinetics of silver with atomic oxygen in 10 degree increments over the temperature range of 0 to 70 C is reported. The silver specimens, of the order of 10,000 A in thickness, were prepared by thermal evaporation onto 3 inch diameter polished silicon wafers. There were later sliced into pieces having surface areas of the order of 1/4 to 1/2 square inch. Atomic oxygen was generated by a gas discharge in a commercial plasmod asher operating in the megahertz frequency range. The sample temperature within the chamber was controlled by means of a thermoelectric unit. Exposure of the silver specimens to atomic oxygen was incremental, with oxide film thickness measurements being carried out between exposures by means of an automated ellipsometer. For the early growth phase, the data can be described satisfactorily by a logarithmic growth law: the oxide film thickness increases as the logarithm of the exposure time. Furthermore, the oxidation process is thermally activated, the rate increasing with increasing temperature. However, the empirical activation energy parameter deduced from Arrhenius plots is quite low, being of the order of 0.1 eV.

Fromhold, Albert T.↗
NASA NTRS1976

Feasibility of a second-order gravitational red-shift experiment

The number of gravitation experiments undertaken since the advent of Einstein's theory of gravitation is quite small, with, so far, only the famous perihelion-advance experiment and a recent lunar-laser-ranging experiment being capable of measuring a nonlinear, second-order effect. It now appears that another distinct test of the second-order term may be feasible through the use of very stable atomic clocks. This experiment, which would measure the second-order gravitational red-shift, is a bona fide test of the field equations of gravity, not just a test of the underlying principle of equivalence. The nature of such an experiment, the basic equations, model-orbit calculations, and some tracking-accuracy requirements are presented. It is concluded that current space-probe tracking capabilities cannot determine all the necessary orbital parameters with sufficient accuracy for this experiment at the present time.

Jaffe, J.↗
DOE OSTI2022

Ferroelectric Ordering in Nanosized PbTiO 3

The insight into the three-dimensional configuration of ferroelectric ordering in ferroelectric nanomaterials is motivated by the application of the development of functional nanodevices and the structural designing. However, the atomic deciphering of the spatial distribution of ordered structure remains challenging for the limitation of dimension and probing techniques. Here, in this paper, a neutron pair distribution function (nPDF) was utilized to analyze the spontaneous polarization distribution of zero-dimensional PbTiO 3 nanoparticles in three dimensions, via the application of reverse Monte Carlo (RMC) modeling. The comprehensive identification with transmission electron microscopy verified the linear characteristics of polarization along the c-axis in the main body, while electric polarization distribution on the surface was enhanced abnormally. In addition, the correlation of dipole vectors extending to three unit cells below the surface is retained. This work shows an application of the micro/macroscale information to effectively decode the polarization structure of nanoferroelectrics, providing new views of designing nanoferroelectric devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nematic transition and nanoscale suppression of superconductivity in Fe(Te,Se)

The interplay of different electronic phases underlies the physics of unconventional superconductors. One of the most intriguing examples is a high-temperature superconductor, FeTe 1 – x Se x . This superconductor undergoes both a topological transition, linked to the electronic band inversion, and an electronic nematic phase transition, associated with rotation symmetry breaking, around the same Se composition where the superconducting transition temperature peaks. In this regime, nematic fluctuations and symmetry-breaking strain could be important, but this is yet to be fully explored. Using spectroscopic-imaging scanning tunnelling microscopy, we study the electronic nematic transition in FeTe 1 – x Se x as a function of composition. Near the critical Se composition, we find electronic nematicity in nanoscale regions. The superconducting coherence peaks are suppressed in areas where static nematic order is the strongest. By analysing atomic displacement in scanning tunnelling microscopy topographs, we find that small anisotropic strain can give rise to these strongly nematic localized regions. Furthermore, our experiments reveal a tendency of FeTe 1 – x Se x , near x ≈ 0.45, to form puddles hosting static nematic order, suggestive of nematic fluctuations pinned by structural inhomogeneity, and demonstrate the effect of anisotropic strain on superconductivity in this regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Atomic Structure Evolution of Pt–Co Binary Catalysts: Single Metal Sites versus Intermetallic Nanocrystals

Due to their exceptional catalytic properties for the oxygen reduction reaction (ORR) and other crucial electrochemical reactions, PtCo intermetallic nanoparticle (NP) and single atomic (SA) Pt metal site catalysts have received considerable attention. However, their formation mechanisms at the atomic level during high-temperature annealing processes remain elusive. Furthermore, the thermally driven structure evolution of Pt–Co binary catalyst systems is investigated using advanced in situ electron microscopy, including PtCo intermetallic alloys and single Pt/Co metal sites. The pre-doping of CoN 4 sites in carbon supports and the initial Pt NP sizes play essential roles in forming either Pt 3 Co intermetallics or single Pt/Co metal sites. Importantly, the initial Pt NP loadings against the carbon support are critical to whether alloying to L1 2 -ordered Pt 3 Co NPs or atomizing to SA Pt sites at high temperatures. High Pt NP loadings (e.g., 20%) tend to lead to the formation of highly ordered Pt 3 Co intermetallic NPs with excellent activity and enhanced stability toward the ORR. In contrast, at a relatively low Pt loading (<6 wt%), the formation of single Pt sites in the form of PtC 3 N is thermodynamically favorable, in which a synergy between the PtC 3 N and the CoN 4 sites could enhance the catalytic activity for the ORR, but showing insufficient stability.

36 MATERIALS SCIENCE↗
NASA NTRS2011

Assessment of Some Atomization Models Used in Spray Calculations

The paper presents the results from a validation study undertaken as a part of the NASA s fundamental aeronautics initiative on high altitude emissions in order to assess the accuracy of several atomization models used in both non-superheat and superheat spray calculations. As a part of this investigation we have undertaken the validation based on four different cases to investigate the spray characteristics of (1) a flashing jet generated by the sudden release of pressurized R134A from cylindrical nozzle, (2) a liquid jet atomizing in a subsonic cross flow, (3) a Parker-Hannifin pressure swirl atomizer, and (4) a single-element Lean Direct Injector (LDI) combustor experiment. These cases were chosen because of their importance in some aerospace applications. The validation is based on some 3D and axisymmetric calculations involving both reacting and non-reacting sprays. In general, the predicted results provide reasonable agreement for both mean droplet sizes (D32) and average droplet velocities but mostly underestimate the droplets sizes in the inner radial region of a cylindrical jet.

Raju, M. S.↗
NASA NTRS1990

The ratio of molecular to atomic gas in spiral galaxies as a function of morphological type

In order to gain an understanding of the global processes which influence cloud and star formation in disk galaxies, it is necessary to determine the relative amounts of atomic, molecular, and ionized gas both as a function of position in galaxies and from galaxy to galaxy. With observations of the CO distributions in over 200 galaxies now completed as part of the Five College Radio Astronomy Observatory (FCRAO) Extragalactic CO Survey (Young et al. 1989), researchers are finally in a position to determine the type dependence of the molecular content of spiral galaxies, along with the ratio of molecular to atomic gas as a function of type. Do late type spirals really have more gas than early types when the molecular gas content is included. Researchers conclude that there is more than an order of magnitude decrease in the ratio of molecular to atomic gas mass as a function of morphological type from Sa-Sd; an average Sa galaxy has more molecular than atomic gas, and an average Sc has less. Therefore, the total interstellar gas mass to blue luminosity ratio, M sub gas/L sub B, increases by less than a factor of two as a function of type from Sa-Sd. The dominant effect found is that the phase of the gas in the cool interstellar medium (ISM) varies along the Hubble sequence. Researchers suggest that the more massive and centrally concentrated galaxies are able to achieve a molecular-dominated ISM through the collection of more gas in the potential. That gas may then form molecular clouds when a critical density is exceeded. The picture which these observations support is one in which the conversion of atomic gas to molecular gas is a global process which depends on large scale dynamics (cf Wyse 1986). Among interacting and merging systems, researchers find considerable scatter in the M(H2)/M(HI) ratio, with the mean ratio similar to that in the early type galaxies. The high global ratio of molecular to atomic gas could result from the removal of HI gas, the enhanced conversion of HI into H2, or both.

Knezek, Patricia M.↗
DOE OSTI2024

Orientational analysis of atomic pair correlations in nanocrystalline indium oxide thin films

The application of grazing-incidence total X-ray scattering (GITXS) for pair distribution function (PDF) analysis using >50 keV X-rays from synchrotron light sources has created new opportunities for structural characterization of supported thin films with high resolution. Compared with grazing-incidence wide-angle X-ray scattering, which is only useful for highly ordered materials, GITXS/PDFs expand such analysis to largely disordered or nanostructured materials by examining the atomic pair correlations dependent on the direction relative to the surface of the supporting substrate. A characterization of nanocrystalline In 2 O 3 -derived thin films is presented here with in-plane-isotropic and out-of-plane-anisotropic orientational ordering of the atomic structure, each synthesized using different techniques. The atomic orientations of such films are known to vary based on the synthetic conditions. Here, an azimuthal orientational analysis of these films using GITXS with a single incident angle is shown to resolve the markedly different orientations of the atomic structures with respect to the planar support and the different degrees of long-range order, and hence, the terminal surface chemistries. It is anticipated that orientational analysis of GITXS/PDF data will offer opportunities to extend structural analyses of thin films by providing a means to qualitatively determine the major atomic orientation within nanocrystalline and, eventually, non-crystalline films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Solving disorder in (3D) real space: a comparative study of the three-dimensional difference pair distribution function and atomic resolution holography reconstructions

The quantitative analysis of local ordering principles in disordered crystalline systems has gained much attention over the past few years, as it is often considered crucial for optimizing material functionality. This development has been driven by significant advancements in computational and experimental methods, which have led to the establishment and widespread use of various analytical techniques. In this study, we perform model calculations to compare the effectiveness of atomic resolution holography and three-dimensional difference pair distribution function analysis (3D-ΔPDF). Using Cu 3 Au as a model system, we demonstrate an approach to derive local order parameters quantitatively and show that both techniques are well suited to quantifying chemical short-range order correlations and local bond-distance variations. By evaluating the strengths and limitations of both techniques, we advocate for their combined use to solve complex short-range order problems accurately.

3D-ΔPDF↗