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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Multifunctional electrochemical memory stabilized by phase coexistence

Our growing computing needs, especially in applications that heavily rely on artificial intelligence (AI), motivate a search for new components that could substantially augment the performance of general-purpose digital computers. Beyond ON/OFF switching, new components with linear multistate analog resistive tuning, nonlinear volatile switching, spiking, oscillatory, stochastic and other complex functionalities could enable highly efficient neuromorphic computing schemes for AI information processing. Compared to the extreme multifunctionality of biological neurons, realizing all the above characteristics in a single, scalable analog component remains a grand challenge. Here we investigate electrochemical gating combined with localized thermal activation to program and switch a single, vertically integrated and dimensionally scaled electrothermal chemical random access memory (ETCRAM) with a channel and reservoir composed of phase-separated vanadium oxide. Closely related to electrochemical RAM (ECRAM), ETCRAM uses an integrated gate-heater electrode to overcome kinetic barriers that help retain states at ambient temperatures. In addition to synapse-like stable and programmable analog resistance states arising from redox-tunable phase coexistence, a single component exhibits neuron-like nonlinear conductance switching with a tunable threshold and self-driven dynamics owing to the thermally driven metal-insulator phase transition in vanadium dioxide. More broadly, we demonstrate that electrochemically stabilized phase coexistence could unlock analog electronics with novel functionality, stability, reconfigurability, and scalability.

Oh, Sangheon [Sandia National Lab. (SNL-CA), Liver↗
NASA NTRSDate not supplied

Ab Initio Simulations of Martensitic Phase Transformations in NiTi-based High Temperature Ternary Shape Memory Alloys: NiTiHf and NiTiZr

Ab initio simulations of phase stability and martensitic phase transitions are performed for NiTi-based ternary shape memory alloys (SMAs). Specifically, we considered NiTiHf and NiTiZr, which are highly studied for high temperature SMA applications. Previously, we performed investigations of ordered NiTi and related binaries [1,2]. However, similar approaches for chemically disordered compounds present additional difficulties. In this work, special quasi-random structures (SQS) were generated for various compositions, x∈[0,0.5], of Ni0.5Ti(0.5-x)Hfx and Ni0.5Ti(0.5-x)Zrx to capture chemical disorder of off-stoichiometric compounds. Phase stability was evaluated through analysis of finite temperature phonon spectra using temperature dependent effective potential (TDEP) method. Free energies for the cubic B2 phase of NiTiHf and NiTiZr were computed using ab initio thermodynamic integration (AITI) developed previously [1,2]. Free energies for monoclinic B19’ and orthorhombic B33 phases were evaluated via quasi harmonic approximations (QHA). Our results show a critical composition (xc) where the three phases of B2, B19’ and B33 meet, i.e. there is a tri-critical point. For x xc, the transition is between B33 and B2, i.e. it is not a shape memory transition. The approach presented here opens the door to ab initio based predictions of MTT for arbitrary ternary SMAs.

Hessam Malmir↗
DOE OSTI2019

Stabilization of a monolayer tellurene phase at CdTe interfaces

Two-dimensional (2D) materials provide a plethora of novel condensed matter physics and are the new playground in materials science, offering potentially vast applications. One of the critical hurdles for many 2D systems is the synthesis of these low-dimensional systems as well as the prediction and identification of new candidates. Herein, a self-assembly of a monolayer tellurene by bonding CdTe wafers is demonstrated for the first time. The conventional applications of wafer-bonding range from the production of microelectromechanical systems to the synthesis of lattice-mismatched multi-junction photovoltaics. Due to the heterogeneous materials that are typically employed, the bond-interface usually contains a thin amorphous layer or arrays of dislocations. Such an interface is thus itself inactive and in many cases has detrimental effects on the device. The new material phase stabilized in this work consists of an undulating monolayer of tellurium atoms covalently bonded to {111} Cd-terminated CdTe wafer surfaces. First-principles calculations and experimentally observed changes in the localized plasmon excitation energy indicate the clear rearrangement of the underlying band-structure suggesting a metallic character, bands showing linear dispersion, and a significant asymmetric spin-band splitting. The I–V characteristics show the presence of a highly conductive pathway that lowers the resistivity by three orders of magnitude, as compared to bulk CdTe, which can be attributed to the tellurium monolayer. The findings indicate that suitably chosen crystallographic wafer surfaces can act as structural templates allowing the production of exotic phases. Furthermore, the presently stabilized monolayer is an addition to the family of tellurene variants, providing new insights into the fundamental properties of this and other emerging 2D materials, while attracting attention to the unusual side of the wafer-bonding technology exemplified in this study.

14 SOLAR ENERGY↗
DOE OSTI2018

Is it possible to stabilize the 1144-phase pnictides with tri-valence cations?

A lately discovered 1144 phase has generated significant interest for its high superconducting temperatures, disorder-free doping, and various chemical substitutions. However, it has only been found in iron arsenides ( AB Fe 4 As 4 ), and cations are limited to +1 or +2 valence states (e.g., alkali metals, alkaline earth elements, and Eu). Whether more 1144 phases could be stabilized and whether intriguing properties exist are questions of general interest. In this work, we investigate 1144 iron and cobalt arsenides with tri-valence cations (La, Y, In, Tl, Sm, Gd). We study phase stability among other competing phases: 122 solution phase and phase decomposition. With La as the cation, we predict room-temperature stable 1144 structures: La A Fe 4 As 4 ( A =K, Rb, and Cs). Other La-contained 1144 structures tend to form solution phase. The solubility of La is estimated and compared with the experiment. By contrast, we do not find stable 1144 structures with Y as the cation. For In and Tl as cations, two 122-phase compounds are remarkably stable: InCo 2 As 2 and TlCo 2 As 2 , which adds to our knowledge about the In(Tl)-Co-As phase diagram. Stable 1144 phases are found in InKCo4As4 and InRbCo 4 As 4 . With Sm and Gd as cations, 1144- or 122-phase iron arsenides are generally unstable. Among structures investigated, we recognize two critical factors for 1144-phase stability: size effect and charge balance, which yields a merging picture with the rule found in previous 1144 systems. Furthermore, La A Fe 4 As 4 ( A =K, Rb, and Cs), InCo 2 As 2 , and TlCo 2 As 2 are exhibiting semimetal features and a two-dimensional Fermi surface, similar to iron superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Epitaxial stabilization and phase instability of VO 2 polymorphs

The VO 2 polymorphs, i.e., VO 2 (A), VO 2 (B), VO 2 (M1) and VO 2 (R), have a wide spectrum of functionalities useful for many potential applications in information and energy technologies. However, synthesis of phase pure materials, especially in thin film forms, has been a challenging task due to the fact that the VO 2 polymorphs are closely related to each other in a thermodynamic framework. Here, we report epitaxial stabilization of the VO 2 polymorphs to synthesize high quality single crystalline thin films and study the phase stability of these metastable materials. We selectively deposit all the phases on various perovskite substrates with different crystallographic orientations. By investigating the phase instability, phonon modes and transport behaviours, not only do we find distinctively contrasting physical properties of the VO 2 polymorphs, but that the polymorphs can be on the verge of phase transitions when heated as low as ~400 °C. In conclusion, our successful epitaxy of both VO 2 (A) and VO 2 (B) phases, which are rarely studied due to the lack of phase pure materials, will open the door to the fundamental studies of VO 2 polymorphs for potential applications in advanced electronic and energy devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High throughput exploration of the oxidation landscape in high entropy alloys

We report high entropy alloys (HEAs) have gained interest for structural applications in extreme environments. With a potentially vast chemical and phase space, there are significant opportunities to discover superior performing alloys. Crucial for most high-temperature applications is understanding and mitigating the oxidation behavior of these chemically complex alloys. Most experimental and computational HEA studies have focused on a limited set of compositions and only a fraction these compositions have been characterized for oxidation. We present a high-throughput framework that utilizes density-functional theory (DFT) in concert with a combined machine-learning model and grand-canonical linear programming for assessing phase stability, phase-fraction, chemical activity and high-temperature survivability of arbitrary HEAs. This framework considers temperature dependent contributions to the Gibbs energy of the competing phases arising from short-range order and vibrational entropy. We demonstrate the effectiveness of the framework by assessing the thermodynamic stability, oxidation behavior, chemical activity, and phase decomposition of body-centered cubic Mo-W-Ta-Ti-Zr refractory HEAs. A total of 51 compositions were analyzed and ranked in order of their survivability based on the Pareto-front analysis. Oxidation was performed at 1373 K on fours samples in air showing the difference in oxidation behavior determined experimentally through scale thickness and their mass changes. The insights on oxidation behavior presented in this work will enable the fast assessment of technologically useful HEAs needed for future structural application in extreme conditions

36 MATERIALS SCIENCE↗
NASA NTRS1974

System for stabilizing cable phase delay utilizing a coaxial cable under pressure

Stabilizing the phase delay of signals passing through a pressurizable coaxial cable is disclosed. Signals from an appropriate source at a selected frequency, e.g., 100 MHz, are sent through the controlled cable from a first cable end to a second cable end which, electrically, is open or heavily mismatched at 100 MHz, thereby reflecting 100 MHz signals back to the first cable end. Thereat, the phase difference between the reflected-back signals and the signals from the source is detected by a phase detector. The output of the latter is used to control the flow of gas to or from the cable, thereby controlling the cable pressure, which in turn affects the cable phase delay.

Clements, P. A.↗
DOE OSTI2015

High thermal stability Sb{sub 3}Te-TiN{sub 2} material for phase change memory application

For phase change memory (PCM) applications, it has been widely accepted that δ phase Sb-Te has fast operation speed and good phase stability. However, the fast growth crystallization mechanism will cause poor amorphous phase stability and overlarge grain size. We introduce TiN{sub 2} into δ phase Sb-Te (Sb{sub 3}Te) to enhance the amorphous thermal stability and refine the grain size. With TiN{sub 2} incorporating, the temperature for 10-year data retention increases from 79 °C to 124 °C. And the grain size decreases to dozens of nanometers scale. Based on X-ray photoelectron spectroscopy and transmission electron microscopy results, we knew that nitrogen atoms bond with titanium, forming disorder region at the grain boundary of Sb{sub 3}Te-TiN{sub 2} (STTN). Thus, STTN has a quite different crystallization mechanism from Sb{sub 3}Te. Furthermore, PCM device based on STTN can realize reversible phase change under 20 ns electrical pulse.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The role of ternary alloying elements in eutectoid transformation of U-10Mo alloy part II. In and Ex-situ Neutron diffraction-based assessment of eutectoid phase transformation kinetics in U-9.8Mo-0.2X alloy (X = Cr, Ni or Co)

HExploring the effects of minor ternary alloying additions, typically impurity elements, on the phase stability of U-10Mo is important for preventing undesirable phase decomposition during processing or during service. This work examines the influence small ternary additions of Cr, Ni, and Co. Both in-situ and ex-situ neutron diffraction measurements made during and after high temperature (450 – 525°C) exposures were used to better define the influence of these elements on the time-temperature-transformation (TTT) behavior of U-10Mo, providing information which is complementary to electron microscopy investigations of the same alloy systems performed in the first part of this work. Minor additions of Ni and Co decrease the ?-phase stability at all temperatures investigated. Signatures of U6X (X = Ni or Co) compounds were shown to be present in amounts of up to 6 wt% in the heat treated alloys, suggesting that the initial precipitation of this phase may catalyze further ?-phase decomposition. On the other hand, the Cr containing alloys were observed to have nearly the same, and in some cases slower, phase transformation kinetics when compared to the binary U-10Mo control samples. The results of the study have enabled preliminary estimates of the TTT curves for the ternary alloys.

phase transformation, kinetics, discontinuous prec↗
DOE OSTI2025

Synthesis challenges, thermodynamic stability, and growth kinetics of La–Si–P ternary compounds

Although many new compounds have been recently predicted with the help of machine learning, the successful experimental synthesis of these compounds remains challenging. Computational insights about the thermodynamic stability and phase formation kinetics among the ground state and competing metastable phases are highly desirable to rationalize and attempt to overcome synthesis challenges experimentally. In this work, we explore synthetic challenges within ternary La–Si–P compounds through feedback between experimental and computational studies. We discuss the experimental challenges in forming three computationally predicted ternary phases (La 2 SiP, La 5 SiP 3 , and La 2 SiP 3 ). To understand the synthetic challenges, we performed molecular dynamics (MD) simulations using an accurate and efficient artificial neural network machine learning (ANN-ML) interatomic potential. We study the phase stability and formation kinetics of these ternary phases in relation to the reported and synthesized La 2 SiP 4 phase. While the growth of the La 2 SiP 4 phase can be reproduced by our MD simulation, our results indicate that the rapid formation of a Si-substituted LaP crystalline phase is a major barrier to the synthesis of the predicted La 2 SiP, La 5 SiP 3 , and La 2 SiP 3 ternary compounds, agreeing well with experimental observations. Our simulations also suggest that there is a narrow temperature window in which the La 2 SiP 3 phase can be grown from the solid–liquid interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Thermal stability and irradiation response of nanocrystalline CoCrCuFeNi high-entropy alloy

Grain growth and phase stability of a nanocrystalline face-centered cubic (fcc) Ni 0.2 Fe 0.2 Co 0.2 Cr 0.2 Cu 0.2 high-entropy alloy (HEA), either thermally- or irradiation-induced, are investigated through in situ and post-irradiation transmission electron microscopy (TEM) characterization. Synchrotron and lab x-ray diffraction measurements are carried out to determine the microstructural evolution and phase stability with improved statistics. Under in situ TEM observation, the fcc structure is stable at 300 °C with a small amount of grain growth from 15.8 to ~20 nm being observed after 1800 s. At 500 °C, however, some abnormal growth activities are observed after 1400 s, and secondary phases are formed. Under 3 MeV Ni room temperature ion irradiation up to an extreme dose of nearly 600 displacements per atom, the fcc phase is stable and the average grain size increases from 15.6 to 25.2 nm. Lastly, grain growth mechanisms driven by grain rotation, grain boundary curvature, and disorder are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrode Elastic Modulus as the Dominant Factor in the Capping Effect in Ferroelectric Hafnium Zirconium Oxide Thin Films

The discovery of ferroelectricity in hafnia based thin films has catalyzed significant research focused on understanding the ferroelectric property origins and means to increase stability of the ferroelectric phase. Prior studies have revealed that biaxial tensile stress via an electrode “capping effect” is a suspected ferroelectric phase stabilization mechanism. This effect is commonly reported to stem from a coefficient of thermal expansion (CTE) incongruency between the hafnia and top electrode. Despite reported correlations between ferroelectric phase fraction and electrode CTE, the thick silicon substrate dominates the mechanics and CTE-related stresses, negating any dominant contribution from an electrode CTE mismatch toward the capping effect. In this work, these discrepancies are reconciled, and the origin of these differences deriving from electrode elastic modulus, not CTE, is demonstrated. Pt/M/TaN/Hf 0.5 Zr 0.5 O 2 /TaN/Si devices, where M is platinum, TaN, iridium, tungsten, and ruthenium, were fabricated. Sin 2 (ψ)-based X-ray diffraction measurements of biaxial stress in the HZO layer reveal a strong correlation between biaxial stress, remanent polarization, and electrode elastic modulus. Conversely, a low correlation exists between the electrode CTE, HZO biaxial stress, and remanent polarization. A higher elastic modulus enhances the resistance to electrode elastic deformation, which intensifies the capping effect during crystallization, and culminates in the tandem restriction of out-of-plane hafnia volume expansion and preferential orientation of the polar c-axis normal to the plane. These behaviors concomitantly increase the ferroelectric phase stability and polarization magnitude. This work provides electrode material selection guidelines toward the development of high-performing ferroelectric hafnia into microelectronic devices, such as nonvolatile memories.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Digital light processing of porous LLZTO scaffolds for Li-garnet solid-state batteries

Li 7 La 3 Zr 2 O 12 (LLZO)-based solid-state electrolytes (SEs) are promising materials for next-generation solid-state batteries. In this work, digital light processing (DLP), an emerging additive manufacturing technology, is employed to produce porous Ta-doped LLZO (LLZTO) scaffolds. The self-standing scaffolds are 100 μm thick and have 40% porosity. The scaffolds demonstrate symmetric cell cycling stability exceeding 1,500 h at 0.1 mA/cm2 current density, with a capacity of 0.1 mAh/cm 2 (1 h for each half cycle). At higher current densities, reversible soft shorts frequently happen, while immediate hard shorts are prevented due to Li dendrite growth being hindered by the tortuous pore network. In addition to the cycling stability, the phase stability of LLZTO is investigated during the post-printing thermal process for printing resin removal. We discovered that the LLZTO partially decomposes into Li 2 Zr 2 O 7 and other impurity phases from 400°C to 800°C, but the pure LLZTO phase is restored upon the completion of resin removal beyond 800°C.

Li-metal anode↗
DOE OSTI2023

Irradiation Effects on Stability of δ-UZr2 phase in U-50 wt% Zr Alloy

U-50wt%Zr is a candidate metallic nuclear fuel with potential application in light water reactors due to its excellent thermal properties and high radiation tolerance. The Zr-rich UZr fuels possess greater swelling resistance and fission gas release characteristics compared with U-rich UZr fuels. In this current study, the δ-phase U-50wt%Zr is proton irradiated at room temperature to 1 displacement per atom (dpa) to provide insights on phase stability under irradiation conditions. High resolution characterization of Transmission Electron Microscopy (TEM) and Atom Probe Tomography (APT) characterization techniques are used to elucidate microstructural changes due to irradiation. TEM and APT results show highly oriented bcc β-Zr-rich platelet precipitates nucleating adjacent to α-U phases inside the UZr 2 matrix. Formation of this platelet morphology is characteristic of Widmänstatten structure which can be attributed to a variety of factors such as differences in thermal expansion coefficient between the phases, grain size, alloy composition, and cooling rate. The phases present are distinctly different than those observed through in situ annealing, but irradiation accelerates diffusion and phase separation kinetics. These microstructural changes in U-50wt%Zr are different from those achieved by pure thermodynamic or high temperature heavy ion irradiation experiments. Finally, our work, together with previous ones, highlight the necessity to study the U-Zr phase diagram under non-equilibrium thermodynamics conditions to support this material's deployment as a viable nuclear fuel form.

36 MATERIALS SCIENCE↗
NASA NTRS2013

Optimal Recursive Digital Filters for Active Bending Stabilization

In the design of flight control systems for large flexible boosters, it is common practice to utilize active feedback control of the first lateral structural bending mode so as to suppress transients and reduce gust loading. Typically, active stabilization or phase stabilization is achieved by carefully shaping the loop transfer function in the frequency domain via the use of compensating filters combined with the frequency response characteristics of the nozzle/actuator system. In this paper we present a new approach for parameterizing and determining optimal low-order recursive linear digital filters so as to satisfy phase shaping constraints for bending and sloshing dynamics while simultaneously maximizing attenuation in other frequency bands of interest, e.g. near higher frequency parasitic structural modes. By parameterizing the filter directly in the z-plane with certain restrictions, the search space of candidate filter designs that satisfy the constraints is restricted to stable, minimum phase recursive low-pass filters with well-conditioned coefficients. Combined with optimal output feedback blending from multiple rate gyros, the present approach enables rapid and robust parametrization of autopilot bending filters to attain flight control performance objectives. Numerical results are presented that illustrate the application of the present technique to the development of rate gyro filters for an exploration-class multi-engined space launch vehicle.

Orr, Jeb S.↗
DOE OSTI2019

Deformation mechanisms and ductile fracture characteristics of a friction stir processed transformative high entropy alloy

Deformation mechanisms of a friction stir processed Fe 40 Mn 20 Co 20 Cr 15 Si 5 transformative high entropy alloy using three different process parameters were studied to explain the microstructural dependence of tensile response in these specimens. The relative strain hardening contribution due to transformation and twinning effects was different for the three different microstructural conditions and thus resulted in different magnitude of work hardening. Crystal plasticity simulations confirmed that synergistic activity of face centered cubic and hexagonal close packed slip and twin mechanisms resulted in sustained work hardening and enhanced uniform elongation. The non-uniform ductility and extent of void nucleation and growth in these specimens were limited. Nevertheless, fractography and X-ray microscopy of fractured tensile specimens verified that microstructural flexibility induced different propensities for void growth and ductile fracture mode. Thus, alloy design induced phase stability, adaptive phase evolution due to friction stir processing, extent and kinetics of martensitic transformation and related work hardening capability of the individual phases combined together to determine the overall tensile response. The crystallographic orientation dependence of deformation induced phase transformation was also thoroughly studied. Finally, this study included quantitative determination of the crystallographic orientation where resolved shear stress on leading and trailing partial dislocations favored separation of the partials to cause transformation at a critical value of applied stress.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Entropy and stability of phase synchronisation of oscillators on networks

I examine the role of entropy in the transition from incoherence to phase synchronisation in the Kuramoto model of N coupled phase oscillators on a general undirected network. In a Hamiltonian ‘action-angle’ formulation, auxiliary variables J{sub i} combine with the phases θ{sub i} to determine a conserved system with a 2N dimensional phase space. In the vicinity of the fixed point for phase synchronisation, θ{sub i}≈θ{sub j}, which is known to be stable, the auxiliary variables J{sub i} exhibit instability. This manifests Liouville’s Theorem in the phase synchronised regime in that contraction in the θ{sub i} parts of phase space are compensated for by expansion in the auxiliary dimensions. I formulate an entropy rate based on the projection of the J{sub i} onto eigenvectors of the graph Laplacian that satisfies Pesin’s Theorem. This leads to the insight that the evolution to phase synchronisation of the Kuramoto model is equivalent to the approach to a state of monotonically increasing entropy. Indeed, for unequal intrinsic frequencies on the nodes, the networks that achieve the closest to exact phase synchronisation are those which enjoy the highest entropy production. I compare numerical results for a range of networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

High pressure melt line of nickel using a generalized embedded atomic method potential

As the second most abundant metal in the Earth's core, nickel plays an important role in determining the structure and temperature of the Earth's core. Yet, the melt line of Ni at pressures corresponding to the Earth's core has not been explored in the literature. Many previous experimental and simulation efforts have reported the melting point of Ni at pressures below 100 GPa, but there exist large discrepancies, most of which have persisted due to various experimental and simulation bottlenecks in handling extreme pressure and temperature conditions. We adopted the generalized embedded atom method, which overcomes the limitations of existing interatomic potentials, to probe phase stability and phase boundaries of Ni at pressures between 50 and 500 GPa. Further, the potential was validated by comparing the cold curves, phonon dispersion curves, and enthalpies of fusion with ab initio density functional theory calculations. Our analysis shows that face centered cubic (FCC) is stable, and the hexagonal close packed (HCP) and body centered cubic (BCC) phases are metastable close to the melt line. Melting temperatures at different pressures were obtained from two-phase co-existence simulations and take the following functional form: $T$ m = $1969.23+19.15P-0.012P$ 2 . In contrast to iron, differences between the melting points of the stable and metastable phases of Ni are less than 250 K at 300 GPa, and the difference in melting points of the metastable BCC and HCP phases changes sign at 500 GPa, which implies that the phase transition mechanisms during solidification can be very complex.

36 MATERIALS SCIENCE↗