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Results for “Stability and transition”

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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Green synthesis of reduced Ti 3 C 2 T x MXene nanosheets with enhanced conductivity, oxidation stability, and SERS activity

Transition metal carbides (MXenes) are an emerging family of highly conductive two-dimensional materials with additional functional properties introduced by surface terminations. Further modification of the surface terminations makes MXenes even more appealing for practical applications. Herein, we report a facile and environmentally benign synthesis of reduced Ti 3 C 2 T x MXene (r-Ti 3 C 2 T x ) via a simple treatment with L-ascorbic acid at room temperature. r-Ti 3 C 2 T x shows a six-fold increase in electrical conductivity, from 471 ± 49 for regular Ti 3 C 2 T x to 2819 ± 306 S m -1 for the reduced version. Additionally, we show an enhanced oxidation stability of r-Ti 3 C 2 T x as compared to regular Ti 3 C 2 T x . An examination of the surface-enhanced Raman scattering (SERS) activity reveals that the SERS enhancement factor of r-Ti 3 C 2 T x is an order of magnitude higher than that of regular Ti 3 C 2 T x . The improved SERS activity of r-Ti 3 C 2 T x is attributed to the charge transfer interaction between the MXene surface and probe molecules, re-enforced by an increased electronic density of states (DOS) at the Fermi level of r-Ti 3 C 2 T x . The findings of this study suggest that reduced MXene could be a superior choice over regular MXene, especially for the applications that employ high electronic conductivity, such as electrode materials for batteries and supercapacitors, photodetectors, and SERS-based sensors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

In-situ TEM investigation of void swelling in nickel under irradiation with analysis aided by computer vision

Understanding the stability of irradiation-induced voids in materials is important for engineering material's swelling behavior under irradiation. In-situ TEM offers a spatial and temporal resolution that is suitable for investigating the evolution of voids under irradiation. However, the in-situ videos have often been too large to be analyzed manually, leaving the valuable data underutilized. For this work, we developed a deep learning-based semantic segmentation model to consistently study the growth and shrinkage of voids in nickel under 1 MeV krypton ion irradiation at various temperatures from 525 °C to 650 °C. With a foil thickness near 100 nm and ion flux of 6.3 × 10 11 ions∙ cm –2 ∙s –1 , the pre-existing voids, which were created beforehand by irradiation at 600 °C to 0.5 dpa, shrank at low temperatures and grew at high temperatures under irradiation, where the transition occurred at 575 °C (~0.5 T M ). The observed stability transition provided new insight for the shrinkage mechanism of voids under irradiation. In addition, an annealing experiment on nickel, previously irradiated at 600 °C to 3 dpa, was performed sequentially at 650 °C to 720 °C to reveal the shrinkage rate of void as a function of temperature and void size. The advantage of combining computer vision and in-situ TEM to obtain comprehensive void evolution was demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Unraveling Fundamental Activity–Stability Relationships in Rutile Oxides

The oxygen evolution reaction (OER) is a key anodic half-cell reaction that accompanies several critical electrochemical reduction reactions of interest to a variety of applications. Despite steady advances in understanding and qualitatively predicting OER activity and selectivity trends, a comprehensive description or prediction of material aqueous (in)stability and degradation mechanisms remains elusive, even though these processes critically influence device lifetime and economic feasibility. In this work, we investigate the interplay, or lack thereof, between OER activity and material aqueous stability across rutile oxides, with a particular focus on iridium oxide (IrO 2 ). By applying a Born–Haber cycle, we calculate the thermodynamic driving force for metal dissolution as a function of the applied bias and electrolyte conditions. We apply interpretable machine learning techniques, including principal component analysis and symbolic regression, to analyze trends across rutile oxides and find that key thermodynamic descriptors for OER activity and surface stability are only very weakly correlated. Instead, the local atomic environment─especially electronic structure signatures for interactions between the active site and its neighbors─plays a more important role in predicting material stability. Leveraging these insights, we investigate the impact of doping IrO 2 with a range of transition metals and show that the stability of Ir active sites can be tuned largely independently of its predicted OER activity. These insights lay the foundation for material design to improve stability with respect to corrosion, with the ultimate aim to enhance long-term stability without sacrificing catalytic performance in the OER.

evolution reactions↗
DOE OSTI2022

Assessing Physical Relationships Between Atmospheric State, Fluxes, and Boundary Layer Stability at McMurdo Station, Antarctica

Observations at McMurdo Station, Antarctica from 24 November 2015 through 3 January 2017 were used to characterize the physical relationships between boundary layer stability and atmospheric state and fluxes. The basis of this analysis was self-organizing maps (SOMs), a neural network algorithm, used to identify the range of potential temperature profiles present in the twice-daily radiosonde data during the ARM (Atmospheric Radiation Measurement) West Antarctic Radiation Experiment (AWARE) campaign. The SOM identified profiles ranging from strongly stable to weakly stable regimes over the lowest 500 m of the atmosphere. It was found that in the winter (MJJA), moderate and strongly stable regimes occur most frequently (61%), while weakly stable regimes dominate in the summer (DJ, 83.4%). The mechanisms responsible for the dominance of different stability regimes in each season were analyzed to determine why these regimes occur with varying frequency throughout the year. This analysis found that wind speed variations and radiative cooling are responsible for the stability observed in the winter, radiative warming, as well as weaker wind speeds, are responsible for summer weak stability, and stability variations in the transition seasons (FMA, SON) are characterized by a change in sign of net radiation with increasing stability, as wind speed changes little across stability regimes. Low-level jets were observed to occur about 50% of the time below areas of enhanced stability aloft and were observed most frequently in the transition seasons. The boundary layer depth, as determined by the Bulk Richardson number, was found to decrease with increasing stability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

BMINN: Learning chemical potentials and parameters from voltage data for multi-phase battery modeling

Free-energy landscapes and chemical potentials govern the dynamics of phase transitions, transport, and stability in functional materials, yet they remain experimentally inaccessible under realistic operating conditions. Here we introduce a Bayesian model-integrated neural network (BMINN) that embeds physics-based formulations of non-autonomous partial differential-algebraic equations into probabilistic learning. This approach reconstructs hidden thermodynamics directly from macroscopic current-voltage data, providing quantitative access to metastable states, staging transitions, and energy barriers without synchrotron probes. Demonstrated on lithium-graphite electrodes, BMINN recovers full Gibbs free-energy landscapes with fidelity validated against operando X-ray diffraction. The framework generalizes across dynamical regimes, enabling accurate voltage prediction, internal state estimation, and inference of governing parameters. Beyond batteries, BMINN exemplifies a broadly applicable strategy for learning missing physics in multiphase, non-equilibrium systems, offering a new pathway to uncover hidden thermodynamic functions across condensed matter and materials physics.

25 ENERGY STORAGE↗
DOE OSTI2020

Linking low and high temperature NO oxidation mechanisms over Brønsted acidic chabazite to dynamic changes of the active site

The oxidation of NO over Brønsted acid sites in chabazite (CHA) zeolites shows an atypical temperature dependence; at low temperature the apparent activation energy is negative, but it becomes positive as the temperature exceeds a transition temperature. To explain this behavior we used density functional theory and statistical mechanics to investigate high and low temperature mechanisms for this reaction and propose a dynamic active site change in response to temperature variation. Our simulations show that the apparent activation barrier in the low temperature regime is more negative over Brønsted acidic CHA as compared to the siliceous zeolite framework. This effect is attributed to further enthalpic stabilization of the transition states by physical interaction with the H-CHA Brønsted acid sites. At elevated temperature, our calculations support both the existence and the significant catalytic role of NO+ in providing a modified active site. The temperature dependent transformation of the active site from H-CHA to NO-CHA sites may occur via two plausible ion-exchange mechanisms that define a transition temperature for the reaction. This transition temperature can be tuned by incorporating different trivalent metal atoms (B, Al, Ga or In) within the CHA framework. We found the lowest transition temperature for H-[In] CHA and H-[Ga]CHA. Here, the ability to control the dynamic response of the active site and the associated switch between low and high temperature mechanism with negative and positive apparent activation energy, respectively, is of fundamental interest for the design of zeolite catalysts operating in the presence of NO.

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

Harnessing Redox-Active Molecules in Alkylammonium Halide-Based Eutectic Solvents for Redox Flow Batteries

Redox flow batteries (RFBs) are promising for large-scale energy storage, however, advancements in performance and cost-effectiveness are critical factors for adoption. Here we report on alkylammonium halide based eutectic solvents (ESs) and found that a ESs comprising of diethylammonium chloride or bromide, in ethylene glycol demonstrated exceptional stability and a wide electrochemical stability window, making it a promising candidate for RFB applications. The electrochemical stability and redox behavior of the alkylammonium halide-based ESs are significantly influenced by hydrogen-bonding interactions, modulated by the alkyl chain length of the cation and the nature of the anion. A redox-active eutectic electrolyte containing 0.45 M methyl viologen dichloride (MV 2+ ) paired with acetylferrocene exhibited reversible redox behavior with a maximum open-circuit voltage of ∼1.34 V. The first redox couple, representing the viologen dication to radical cation transition, exhibited remarkable stability with consistent performance, achieving an energy efficiency near 70% at charge-discharge current densities of 10 mA cm −2 over 160 cycles with about 3% loss of the initial capacity. This study highlights the potential of alkylammonium halide DES systems for implementing eutectic-based RFB technologies in the future.

25 ENERGY STORAGE↗
DOE OSTI2023

Charge-induced phase transition in encapsulated $\mathrm{HfTe_2}$ nanoribbons

Nanotube encapsulation is a powerful technique for coaxing solids into unconventional configurations. By synthesizing materials within the interior confines of hollow nanotubes, lower dimensional morphologies, such as one-dimensional chains or nanoribbons, are favored. We have used carbon nanotube encapsulation to realize ultranarrow, atomically precise HfTe 2 nanoribbons. A local, electron-beam-stimulated transition from the metallic 1T phase to the previously unreported semiconducting 1H phase is observed. Here, we study computationally how charging can drive the phase transition and the stability of the different atomic configurations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Effect of inlet throttling on thermohydraulic instability in a large scale water-based RCCS: An experimental study

The objective of the present experimental study is to investigate the effect of inlet throttling on the thermohydraulic stability of a large scale water-based Reactor Cavity Cooling System (RCCS). The test was performed using the water-based Natural convection Shutdown heat removal Test Facility (NSTF) at Argonne, which represented a ½ axial scale and 12.5° sector slice of the full scale Framatome 625 MW t SC-HTGR RCCS concept. A two-phase steady state was first established through direct condensate refill, followed by increased inlet throttling over 10 stages, corresponding to a loss coefficient K over the range of 0.05–653. With the inlet throttling gradually increased, the system experienced a unique transition process between stabilization and destabilization. Through a stability analysis, three instability mechanisms were identified in the present test, including a compound mechanism due to both natural circulation oscillations (NCOs) and density wave oscillations (DWOs), Type-II DWOs, and geysering.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Methods of making YSZ supported catalyst, and methods of using the same

The present invention relates to catalysts, methods of making catalysts, and methods of using catalysts, where the catalysts include: at least one of a transition metal and a transition metal oxide supported by yttria-stabilized zirconia (YSZ), where the transition metal is promoted by at least one of an alkali metal and an alkaline-earth metal.

Way, James Douglas↗
DOE OSTI2020

Directly measuring the structural transition pathways of strain-engineered VO 2 thin films

Epitaxial films of vanadium dioxide (VO 2 ) on rutile TiO 2 substrates provide a means of strain-engineering the transition pathways and stabilizing of the intermediate phases between monoclinic (insulating) M1 and rutile (metal) R end phases. In this work, we investigate structural behavior of epitaxial VO 2 thin films deposited on isostructural MgF 2 (001) and (110) substrates via temperature-dependent Raman microscopy analysis. The choice of MgF 2 substrate clearly reveals how elongation of V–V dimers accompanied by the shortening of V–O bonds triggers the intermediate M2 phase in the temperature range between 70–80 °C upon the heating–cooling cycles. Consistent with earlier claims of strain-induced electron correlation enhancement destabilizing the M2 phase our temperature-dependent Raman study supports a small temperature window for this phase. The similarity of the hysteretic behavior of structural and electronic transitions suggests that the structural transitions play key roles in the switching properties of epitaxial VO 2 thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-performance permanent-magnet materials based on CeFe 12

We perform first-principles calculations on the Mo/Zr-alloyed ThMn 12 -structure prototype CeFe 12 to explore its electronic and magnetic properties and potential for permanent magnet applications. A recent experiment has shown that the Mo/Zr-alloyed CeFe 12 phase with the symmetry 𝐼⁢4/𝑚⁢𝑚⁢𝑚 can be stabilized in bulk. It encourages an investigation into the intrinsic magnetic characteristics of the base structure CeFe 12 and the effect of transition metal alloying in it. Our calculations reveal that the base structure prototype CeFe 12 in its tetragonal phase exhibits uniaxial magnetic anisotropy with a magnetic anisotropy energy (𝐾 1 ) ∼ 1 MJ/m −3 and a substantial magnetic moment of ∼ 1.8T, showing its promise as a permanent magnet. The introduction of the stabilizing transition metals Zr, Mo, and W reduces these values but still keeps the materials very promising. Notably, when 50% of Ce is substituted by Sm in Mo-alloyed CeFe 12 , the 𝐾 1 is significantly enhanced, accompanied by a fairly decent magnetic moment of ∼ 1.2T. These findings establish this alloy as a strong candidate for high-performance permanent magnet applications. In conclusion, this study emphasizes the importance of strategic element substitution and site selection in transition metal-alloyed CeFe 12 to achieve both structural stability and remarkable magnetic properties.

Density of states↗
DOE OSTI2022

Unveiling the Emergent Traits of Chiral Spin Textures in Magnetic Multilayers

Abstract Magnetic skyrmions are topologically wound nanoscale textures of spins whose ambient stability and electrical manipulation in multilayer films have led to an explosion of research activities. While past efforts focused predominantly on isolated skyrmions, recently ensembles of chiral spin textures, consisting of skyrmions and magnetic stripes, are shown to possess rich interactions with potential for device applications. However, several fundamental aspects of chiral spin texture phenomenology remain to be elucidated, including their domain wall (DW) structure, thermodynamic stability, and morphological transitions. Here the evolution of these textural characteristics are unveiled on a tunable multilayer platform—wherein chiral interactions governing spin texture energetics can be widely varied—using a combination of full‐field electron and soft X‐ray microscopies with numerical simulations. With increasing chiral interactions, the emergence of Néel helicity, followed by a marked reduction in domain compressibility, and finally a transformation in the skyrmion formation mechanism are demonstrated. Together with an analytical model, these experiments establish a comprehensive microscopic framework for investigating and tailoring chiral spin texture character in multilayer films.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Critical Role of Reductive Steps in the Nickel-Catalyzed Hydrogenolysis and Hydrolysis of Aryl Ether C-O Bonds

Hydrogenolysis of the aromatic C-O bond in aryl ethers is catalyzed by Ni in decalin or water at 150 °C. Observations of a significant kinetic isotope effect (kH/kD = 5.7) for the reactions of diphenyl ether under H2 and D2 and a positive dependence of the rate on H2 chemical potential in decalin indicate that addition of H to the aromatic ring is the rate-limiting step rather than C-O scission. Hydrogen addition occurs on the metal before C-O bond scission. DFT calculations indicate that hydrogen atom addition to the ortho position followed by C-O scission is energetically more feasible than C-O scission followed by H addition to either phenoxyl or phenyl moieties. Hydrogenolysis initiated via H addition in water is more selective (~75 %) compared to reactions in decalin (~30 %). The high selectivity for hydrogenolysis is attributed to stabilization of polar transition state by water as a polar solvent.

Wang, Meng↗