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DOE OSTI2021

Effect of Surface Ionic Screening on Polarization Reversal and Phase Diagrams in Thin Antiferroelectric Films for Information and Energy Storage

Emergent behaviors in antiferroelectric thin films due to a coupling between surface electrochemistry and intrinsic polar instabilities are explored within the framework of the modified 2-4-6 Landau-Ginzburg-Devonshire (LGD) thermodynamic approach. By using phenomenological parameters of the LGD potential for a bulk antiferroelectric and a Stephenson-Highland (SH) approach, we study the role of surface ions with a charge density proportional to the relative partial oxygen pressure on the dipole states and their reversal mechanisms in antiferroelectric thin films. The combined LGDSH approach allows the boundaries of antiferroelectric, ferroelectriclike antiferroionic, and electretlike paraelectric states as a function of temperature, oxygen pressure, surface-ion formation energy and concentration, and film thickness to be delineated. This approach also allows the characterization of the polar and antipolar orderings dependence on the voltage applied to the antiferroelectric film, as well as the analysis of their static and dynamic hysteresis loops. Furthermore, the applications of the antiferroelectric films covered with a surface-ion layer for energy and information storage are explored and discussed.

25 ENERGY STORAGE↗

NASA NTRS2002

Ultraviolet Surface Properties of the Icy Galilean Satellites from Phase Curve Analysis

In this study, we use ultraviolet observations from the International Ultraviolet Explorer (IUE) and the Galileo Ultraviolet Spectrometer (UVS) to compose the ultraviolet solar phase curves of the icy Galilean satellites. Broadband rotation phase curves from 0.26 to 0.32 microns are constructed in order to examine the rotational behavior of the icy Galilean satellites in the ultraviolet. After normalizing the rotational variations, modeling of the solar phase variations are compared to comparable studies in the visible.

Hendrix, A. R.↗

NASA NTRS2002

Ultraviolet surface properties of the icy galilean satellites from phase curve analysis

In this study, we use ultraviolet observations from the International Utlraviolet Explorer (IUE) and the Galileo Ultraviolet Spectrometer (UVS) to compose the ultraviolet solar phase curves of the icy galilean satellites. Broadband rotation phase curves from 0.26 to 0.32 microns are constructed in order to examine the rotational behavior of the icy Galilean satellites in the ultraviolet. After normalizing the rotational variations, modeling of the solar phase variations are compared to comparable studies in the visible.

International↗

NASA NTRS1989

High temperature fatigue behavior of tungsten copper composites

The high temperature fatigue behavior of a 9 vol percent, tungsten fiber reinforced copper matrix composite was investigated. Load-controlled isothermal fatigue experiments at 260 and 560 C and thermomechanical fatigue (TMF) experiments, both in phase and out of phase between 260 and 560 C, were performed. The stress-strain response displayed considerable inelasticity under all conditions. Also, strain ratcheting was observed during all the fatigue experiments. For the isothermal fatigue and in-phase TMF tests, the ratcheting was always in a tensile direction, continuing until failure. The ratcheting during the out-of-phase TMF test shifted from a tensile direction to a compressive direction. This behavior was thought to be associated with the observed bulging and the extensive cracking of the out-of-phase specimen. For all cases, the fatigue lives were found to be controlled by damage to the copper matrix. Grain boundary cavitation was the dominant damage mechanism of the matrix. On a stress basis, TMF loading reduced lives substantially, relative to isothermal cycling. In-phase cycling resulted in the shortest lives, and isothermal fatigue at 260 C, the longest.

Verrilli, Michael J.↗

DOE OSTI2026

MARS-Q modeling of low- n resistive kink-peeling modes and edge harmonic oscillations in DIII-D

Linear and quasilinear magnetohydrodynamic (MHD) modeling is carried out for two DIII-D discharges that both featured a transition from quiescent H-mode (QH) to wide-pedestal QH (WPQH). The MHD perturbations, associated with the edge harmonic oscillations (EHOs) observed during the QH-phase in both discharges, are identified as low-n (n is the toroidal mode number) resistive kink-peeling instabilities, with the ideal MHD counterpart remaining stable. The quasilinear model successfully simulates EHO-like perturbations during the QH phase in both discharges, confirming the experimental observations. A less intuitive finding is the EHO-like behavior involving the n = 2 perturbation, simulated for one of the discharges during the WPQH-phase. This result, while consistent with experimental observations, is obtained despite the fact that the initial perturbation is linearly stable. The eventual growth of the perturbation is solely due to nonlinear interaction between the MHD perturbation and the plasma toroidal flow. The occurrence of the EHO-like perturbation during the WPQH-phase is found to be sensitive to the initial profile of the plasma edge rotation. For DIII-D plasmas considered, the neoclassical toroidal viscosity, generated by three-dimensional low-n perturbations, is found to play a dominant role in modifying the edge flow during EHOs.

EHO↗

DOE OSTI2026

Disordered hydrogen adsorption at the three-fold site of W(110)

Hydrogen often forms disordered phases on metals; however, deciphering the atomic-scale behavior requires experimental and modeling techniques that directly probe the short-range order between neighboring hydrogen adsorbates. Here, to address this challenge, we applied direct recoil spectroscopy (DRS) to investigate hydrogen adsorption on the W(110) surface. We show that the recoiled hydrogen flux measured during DRS is sensitive to the short range order of the adsorbed hydrogen. Ordered hydrogen neighbors are much more efficient at dechanneling incident ions along low-index surface channels, strongly suppressing the recoiled hydrogen flux along these directions. By modeling the DRS measurements with molecular dynamics for ordered and disordered hydrogen phases, we find that at a hydrogen surface coverage of approximately Θ = 0.6, the hydrogen adsorbates are bound to three-fold sites in a disordered phase at room temperature. This finding is consistent with transfer-matrix scaling model calculations that suggest the transition to an ordered hydrogen phase occurs at a greater surface coverage of Θ = 0.83.

08 HYDROGEN↗

NASA NTRS2020

Projection-Based Inter-Agent Collision Avoidance in Dual Agent Systems

Inter-agent collisions can occur in otherwise dynamically-stable (i.e., Lyapunov stable) dual-agent leaderfollower systems. These inter-agent collisions between the leader and the follower happen during the transient phase of the system’s evolution, although the steady-state behavior of the system is asymptotically/exponentially stable. Therefore, to avoid such inter-agent collisions, it is essential to control the relative error trajectory between the leader and the follower during the transient phase of the system’s evolution. In this paper, we introduce a novel projection operator based modelreference control architecture that can mitigate impending inter-agent collisions by modifying the transient dynamics of relative trajectories. This controller augments the follower’s baseline controller and consists of two essential components: a collision-free reference model based on the projection operator and a model reference tracking controller to guide the follower to follow the reference-model. This paper defines the concept of transient-instability in leader-follower systems, introduces collision mitigation controller architecture, and presents an illustrative example demonstrating its effectiveness.

Bayard, David S.↗

NASA NTRS1994

Topological analysis of chaotic orbits: Revisiting Hyperion

There is emerging interest in the possibility of chaotic evolution in astrophysical systems. To mention just one example, recent well-sampled ground-based observations of the Saturian satellite Hyperion strongly suggest that it is exhibiting chaotic behavior. We present a general technique, the method of close returns, for the analysis of data from astronomical objects believed to be exhibiting chaotic motion. The method is based on the extraction of pieces of the evolution that exhibit nearly periodic behavior-episodes during which the object stays near in phase space to some unstable periodic orbit. Such orbits generally act as skeletal features, tracing the topological organization of the manifold on which the chaotic dynamics takes place. This method does not require data sets as lengthy as other nonlinear analysis techniques do and is therefore well suited to many astronomical observing programs. Well sampled data covering between twenty and forty characteristic periods of the system have been found to be sufficient for the application of this technique. Additional strengths of this method are its robustness in the presence of noise and the ability for a user to clearly distinguish between periodic, random, and chaotic behavior by inspection of the resulting two-dimensional image. As an example of its power, we analyze close returns in a numerically generated data set, based on a model for Hyperion extensively studied in the literature, corresponding to nightly observations of the satellite. We show that with a small data set, embedded unstable periodic orbits can be extracted and that these orbits can be responsible for nearly periodic behavior lasting a substantial fraction of the observing run.

Boyd, Patricia T.↗

DOE OSTI2025

Step-loaded creep testing of Zircaloy-4 cladding at higher temperatures in the α-phase

A refined understanding of zirconium-based cladding thermomechanical performance during rapid transients is essential for enhancing the safety and operation of light-water reactors. Traditional models for zirconium alloys under accident conditions generally assume that creep dominates fuel cladding performance. Here, these historic models have largely remained unchanged and serve as the basis for safety criteria development. As the U.S. nuclear industry pursues higher burnup levels, the increased release of fission gases during transients raises the risk of cladding failure in the low-temperature hcp α-phase, making the fidelity of these models of greater importance. Creep testing was conducted from 550–700°C with 25–120 MPa applied hoop stresses to investigate Zircaloy-4 deformation at accident-relevant temperatures in the α-phase. Step-loading was employed to capture creep behavior across a wide stress range from a single sample. The stress-strain rate data at higher temperatures (650 and 700°C) were well-described by isotropic versions of the Erbacher and Kaddour models, while the lower temperature data (550 and 600°C) were underpredicted by both anisotropic and isotropic model variants. Greater strain rates during the initial loading step at 650 and 700°C were attributed to recrystallization and grain growth of sub-micron crystallites. Yet, texture analysis revealed the basal split texture remained after testing. These observations produced results suggesting Zircaloy-4 claddings experience higher creep rates across the α-phase than previously thought, possibly related to dynamic anisotropy due to temperature dependent activation of deformation mechanisms, effects of biaxial loading, and variation in material condition between the current testing used in previous model development.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Out-of-plane magnetic phase diagram of the Kitaev quantum magnet Na 2 Co 2 TeO 6

We have investigated the magnetic properties and mapped out the phase diagram of the honeycomb magnet Na 2⁢ Co 2 ⁢TeO 6 with Co 3d 7 in out-of-plane magnetic fields. This material has previously been proposed to show nearest-neighbor Kitaev interactions between Co spins and maybe even Kitaev quantum spin liquid behavior in high fields. At 0.01 T, we observe a thermal phase transition at T N = 27K, transitioning from a paramagnetic state to a canonical ferrimagnetic state. Upon increasing the magnetic field, a spin-floplike phase transition occurred before saturation of J = 1/2 between 10 K and T N . Below 10 K, a peak-dip-peak structure emerges between 10 and 17 T in the magnetic susceptibility (d⁢M/⁢dH) before the magnetic saturation, reminiscent of magnetization plateau behavior. The measurement of the magnetocaloric effect also shows dip-peak-dip behavior in this field range. Our data can be explained by an XXZ model with a single ion anisotropy and possibly small Kitaev and Γ exchange interactions. Finally, we also determined the magnetization saturation field that helps constrain the energy scale of the exchange interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Effect of stress on Laves phase precipitation in creep ruptured Grade 92 ferritic martensitic steel characterized by a novel accessible method

At high temperature conditions relevant to fossil and nuclear energy plants, Laves phase (Fe 2 X, X=Mo, W) precipitation is observed in common ferritic martensitic (FM) structural steels, with various reported effects on creep behavior. Despite being valuable metrics to correlate with mechanical properties and other precipitate phases, the volume fraction and number density of Laves phase precipitates has been difficult to quantify accurately using common techniques such as transmission electron microscopy (TEM) due to the relatively large size (∼0.25 μm) and low number density (∼10 11 cm −3 ) of Laves precipitates. Here, to address this characterization challenge, we developed and demonstrated a high-throughput and widely accessible method to quantify the volume fraction and number density of the Laves phase based on scanning electron microscope (SEM) images with a backscattered electron signal and the information depth (ID) of backscattered electrons. We applied this new technique in creep ruptured Grade 92 FM steel to study the effect of Laves phase on creep properties and determine the influence of stress on Laves phase precipitation. The quantitative accuracy of the SEM-based volume fraction and number density values was verified using synchrotron high energy X-ray diffraction and serial sectioning tomography. Stress did not significantly affect the Laves phase size or volume fraction during creep testing at 550 – 650°C and stress levels of 90 – 260 MPa (vs. unstressed conditions). Conversely, a moderate but statistically significant stress-enhanced increase in Laves phase number density, corresponding to an increase in nucleation rate, occurred during creep exposure above 110 MPa.

Creep↗

DOE OSTI2024

Study of phase decoherence in GeSn (8%) through measurements of the weak antilocalization effect

Alloying germanium with tin offers a means to modulate germanium's electronic structure, enabling a greater degree of control over quantum properties such as the retention of the phase or spin of the electron wave. However, the extent to which the presence of high dopant concentrations in GeSn alters these quantum behaviors is poorly understood. Here, we investigate the role of dopant concentrations on phase coherence through measurements of the weak antilocalization (WAL) effect at temperatures between 30 mK and 10 K in p-GeSn (8%) thin films, which were doped to a series of carrier densities on the order of 10 12 cm –2 . Phase coherence and spin–orbit lengths were extracted from the magnetoconductivities using the 2D Hikami–Larkin–Nagaoka model. Phase coherence lengths peaked at 577, 593, and 737 nm for the low-, mid-, and high-density samples, while upper limits on the spin–orbit lengths of less than 25 nm were relatively independent of carrier density and temperature. The phase coherence lengths increased as the temperature decreased but changed only minimally with carrier density, contrary to common models of temperature-dependent inelastic scattering. Saturation of the phase coherence lengths occurred below 600 mK. Based on these findings, intrinsically generated inelastic scattering mechanisms such as two-level systems or impurity band scattering likely contribute to phase decoherence in these alloys. Our results provide insight into the inelastic scattering mechanisms of GeSn, while suggesting a need for further investigation into phase decoherence mechanisms in doped group-IV alloys.

42 ENGINEERING↗

NASA NTRS1992

Elevated-temperature fracture resistances of monolithic and composite ceramics using chevron-notched bend tests

The quasi-static fracture behaviors of monolithic ceramics (SiC, Si3N4, MgAl2O4), self-reinforced monoliths (acicular grained Si3N4, acicular grained mullite), and ceramic matrix composites (SiC whisker/Al2O3 matrix, TiB2 particulate/SiC matrix, SiC fiber/CVI SiC matrix, Al2O3 fiber/CVI SiC matrix) were measured over the temperature range of 20 to 1400 C. The chevron notched, bend bar test geometry was essential for characterizing the elevated temperature fracture resistances of this wide range of quasi-brittle materials during stable crack growth. Fractography revealed the differences in the fracture behavior of the different materials at the various temperatures. The fracture resistances of the self-reinforced monoliths were comparable to those of the composites and the fracture mechanisms were found to be similar at room temperature. However at elevated temperatures the differences of the fracture behavior became apparent where the superior fracture resistance of the self-reinforced monoliths were attributed to the minor amounts of glassy, intergranular phases which were often more abundant in the composites and affected the fracture behavior when softened by elevated temperatures.

Ghosh, Asish↗

NASA NTRS2010

AutoGen Version 5.0

Version 5.0 of the AutoGen software has been released. Previous versions, variously denoted Autogen and autogen, were reported in two articles: Automated Sequence Generation Process and Software (NPO-30746), Software Tech Briefs (Special Supplement to NASA Tech Briefs), September 2007, page 30, and Autogen Version 2.0 (NPO- 41501), NASA Tech Briefs, Vol. 31, No. 10 (October 2007), page 58. To recapitulate: AutoGen (now signifying automatic sequence generation ) automates the generation of sequences of commands in a standard format for uplink to spacecraft. AutoGen requires fewer workers than are needed for older manual sequence-generation processes, and greatly reduces sequence-generation times. The sequences are embodied in spacecraft activity sequence files (SASFs). AutoGen automates generation of SASFs by use of another previously reported program called APGEN. AutoGen encodes knowledge of different mission phases and of how the resultant commands must differ among the phases. AutoGen also provides means for customizing sequences through use of configuration files. The approach followed in developing AutoGen has involved encoding the behaviors of a system into a model and encoding algorithms for context-sensitive customizations of the modeled behaviors. This version of AutoGen addressed the MRO (Mars Reconnaissance Orbiter) primary science phase (PSP) mission phase. On previous Mars missions this phase has more commonly been referred to as mapping phase. This version addressed the unique aspects of sequencing orbital operations and specifically the mission specific adaptation of orbital operations for MRO. This version also includes capabilities for MRO s role in Mars relay support for UHF relay communications with the MER rovers and the Phoenix lander.

Gladden, Roy E.↗

DOE OSTI2020

The Sealing Mechanisms of a Fracture in Opalinus Clay as Revealed by in situ Synchrotron X-Ray Micro-Tomography

The detailed mechanisms of the sealing of a single fracture, from hydration to almost complete closure by increase of confining pressure, as monitored from in situ synchrotron X-ray microtomography during the flow of carbonated water, is here shown for the first time. Different mechanisms play the key role at different stages in the evolution of the fracture. Hydration mechanically weakens the surfaces of the fracture and induces a first closure due to microcracking at the asperity contacts, increasing their size and creating choke points. Increase in confining stress promptly hydraulically seals the fracture by closing the main choke point, with a relative small deformation of the sample. Finally, the more pervasive mechanical deformation observed at higher stresses almost completely seals the whole fracture. The evolution of the sample has been described and quantified using 4D image processing, focusing on the evolution of aperture and digital volume correlation. Hydraulic properties of the sample at different stages have been modeled via Stokes flow simulation, and the results compared to the morphometric analysis, finding positive correlations with the average fracture aperture variation along the flowpath in function of confining pressure. Opalinus Clay is found to be a rock markedly prone to sealing in case of flow with carbonated water; this behavior is the result of the large fraction of clays and of its microstructure, lacking both cementing phases and large stiff particles. CO2 in this sample has no evident role in the evolution of the fracture; chemically induced weathering on the surface has not been detected, in contrast with the behavior observed in samples with carbonates as cementing phase.

58 GEOSCIENCES↗

DOE OSTI2025

Coupled THM modeling of bentonite heating and hydration in tank tests with a new temperature-dependent water retention model

This study presents a coupled thermo-hydro-mechanical (THM) model for simulating the heating and hydration behavior of bentonite, a buffer material in deep geological repositories (DGRs). The model incorporates a new temperature-dependent soil water retention curve which captures the thermal-induced shift in water retention behavior. It also distinguishes between liquid and gas permeability, modeling intrinsic gas permeability as a function of accessible porosity to improve vapor transport and desaturation predictions. The model was validated against two large-scale tank tests, demonstrating good agreement with measured temperature, relative humidity, and water inflow data. It revealed a complex porosity evolution driven by thermal expansion, vapor movement, vapor condensation, and hydration-induced swelling during heating and hydration processes. The simulation results also suggest that the permeability of the hydration layer plays a critical role in controlling water intake. Clogging of this layer can significantly reduce the volume of water inflow during the hydration phase. Furthermore, while the model effectively captures key THM behavior, further development of the mechanical constitutive law is required to account for possible thermo-elasto-plastic volume changes and microstructural effects. Overall, the model provides a robust tool for evaluating the evolution of bentonite-based barrier material in DGRs.

Guo, Guanlong [Lawrence Berkeley National Laborato↗

DOE OSTI2023

Strengthening model development and effects of low diffusing solutes to coarsening resistance in aluminum alloys

A modified Orowan strengthening model is proposed to account for finite rod-shaped precipitates with hemispherical caps in aluminum alloy systems. A combined computational and experimental approach is used to study the influences of anisotropic Orowan looping and solute-dislocation interaction on temperature-dependent yield strength. Here, the strengthening model is validated with a dataset containing 297 experimental precipitate geometries, chemistries, temperatures, and strength measurements, and achieves a strong predictive correlation of 0.8713 with experimentally measured yield strengths. Under conditions that are applicable to coarsening, constant particle volume fraction and aspect ratio, the model predicts that short rod precipitates provide far superior strengthening effects compared to plate precipitates. A cast Al-Si-Mg-Cu alloy with rod-shaped Q-phase (Al 3 Cu 2 Mg 9 Si 7 ) precipitates was developed with a novel chemistry exploring the use of low-diffusivity elements (Mn, Ni, V, Zr) to limit precipitate coarsening. The thermodynamic behavior of Mn, Ni, V, and Zr across the Q-phase interface is examined using transmission electron microscopy (TEM), first-principles density-functional theory (DFT) calculations. and atom-probe tomography (APT). DFT calculations utilizing TEM identified Q-phase/Al-matrix interfaces show that Mn, Ni, V, and Zr preferentially segregate to the Q-phase precipitate boundaries which suggests inhibition of precipitate coarsening and higher strengths after temperature exposure. Atom-probe tomography confirms solute atom partitioning/segregation at the Q-phase/Al-matrix interface, found in the modified commercial AS7GU alloy (A356 +0.5%Cu), which supports these observations.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Exploring the Spatial Control of Topotactic Phase Transitions Using Vertically Oriented Epitaxial Interfaces

Engineering oxygen vacancy formation and distribution is a powerful route for controlling the oxygen sublattice evolution that affects diverse functional behavior. The controlling of the oxygen vacancy formation process is particularly important for inducing topotactic phase transitions that occur by transformation of the oxygen sublattice. Here we demonstrate an epitaxial nanocomposite approach for exploring the spatial control of topotactic phase transition from a pristine perovskite phase to an oxygen vacancy-ordered brownmillerite (BM) phase in a model oxide La 0.7 Sr 0.3 MnO 3 (LSMO). Incorporating a minority phase NiO in LSMO films creates ultrahigh density of vertically aligned epitaxial interfaces that strongly influence the oxygen vacancy formation and distribution in LSMO. Combined structural characterizations reveal strong interactions between NiO and LSMO across the epitaxial interfaces leading to a topotactic phase transition in LSMO accompanied by significant morphology evolution in NiO. Using the NiO nominal ratio as a single control parameter, we obtain intermediate topotactic nanostructures with distinct distribution of the transformed LSMO-BM phase, which enables systematic tuning of magnetic and electrical transport properties. The use of self-assembled heterostructure interfaces by the epitaxial nanocomposite platform enables more versatile design of topotactic phase structures and correlated functionalities that are sensitive to oxygen vacancies.

36 MATERIALS SCIENCE↗