Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “specific phase transitions”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Controlling Surface Phase Transition and Chemical Reactivity of O3-Layered Metal Oxide Cathodes for High-Performance Na-Ion Batteries

O3-layered metal oxides are promising cathode materials for high-energy Na-ion batteries (SIBs); however, they suffer from fast capacity fade. In this work, we develop a high-performance O3-NaNi 0.68 Mn 0.22 Co 0.10 O 2 cathode for SIBs toward practical applications by suppressing the formation of a rock salt layer at the cathode surface with an advanced electrolyte. The cathode can deliver a high specific capacity of ~196 mAh g –1 and demonstrates >80% capacity retention over 1000 cycles. NaNi 0.68 Mn 0.22 Co 0.10 O 2 –hard carbon full-cells with practical loading (>2.5 mAh cm –2 ) and lean electrolyte (~40 μL) demonstrate ~82% capacity retention after 450 cycles. A 60 mAh single-layer pouch cell has also been fabricated and demonstrated stable performance. This work represents a significant leap in SIB development and brings new insights to the development of advanced layered metal oxide cathodes for alkaline-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Degradation in Ni-Rich LiNi 1– x – y Mn x Co y O 2 /Graphite Batteries: Impact of Charge Voltage and Ni Content

Ni-rich LiNi 1– x–y Mn x CoyO 2 (NMC) materials are attractive as cathodes for Li-ion batteries due to their high energy density and low Co content. However, these materials may display poor electrochemical reversibility relating to structural and interfacial instabilities. The influence of Ni content and level of delithiation during charge on degradation mechanisms and relevance to electrochemical cycling behavior are probed for LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) and LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) cathode materials in a full cell configuration under two upper voltage limits (4.1 and 4.3 V). The combined use of dQ/dV analysis of electrochemical voltage profiles, operando XRD, and postcycling scanning electron microscopy (SEM) measurements indicates that a major contributor to capacity fade is the large anisotropic volume change from an H2 $\leftrightarrows$ H3 phase transition and associated mechanical degradation particularly for NMC811. Notably, transition metal dissolution and deposition on the negative electrode are found to correlate with the structural changes occurring in the cathode under high voltage charge. X-ray photoelectron spectroscopy (XPS) analyses of the cycled cathodes reveal a more organic-rich cathode–electrolyte interphase (CEI) when cycling to 4.3 V with lower relative amounts of LiF. Surface reconstruction is not a significant factor under these cycling conditions as determined by soft X-ray absorption spectroscopy (sXAS) analysis. The results emphasize the opportunity to match the electrochemical test parameters with the specific NMC active material to mitigate degradation and extend cycle life.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Microstructural Assessment of a Multiple-Intermetallic-Strengthened Aluminum Alloy Produced from Gas-Atomized Powder by Hot Extrusion and Friction Extrusion

An aluminum (Al) matrix with various transition metal (TM) additions is an effective alloying approach for developing high-specific-strength materials for use at elevated temperatures. Conventional fabrication processes such as casting or fusion-related methods are not capable of producing Al–TM alloys in bulk form. Solid phase processing techniques, such as extrusion, have been shown to maintain the microstructure of Al–TM alloys. In this study, extrusions are fabricated from gas-atomized aluminum powders (≈100–400 µm) that contain 12.4 wt % TM additives and an Al-based matrix reinforced by various Al–Fe–Cr–Ti intermetallic compounds (IMCs). Two different extrusion techniques, conventional hot extrusion and friction extrusion, are compared using fabricating rods. During extrusion, the strengthening IMC phases were extensively refined as a result of severe plastic deformation. Furthermore, the quasicrystal approximant IMC phase (70.4 wt % Al, 20.4 wt % Fe, 8.7 wt % Cr, 0.6 wt % Ti) observed in the powder precursor is replaced by new IMC phases such as Al3.2Fe and Al45Cr7-type IMCs. The Al3Ti-type IMC phase is partially dissolved into the Al matrix during extrusion. The combination of linear and rotational shear in the friction extrusion process caused severe deformation in the powders, which allowed for a higher extrusion ratio, eliminated linear voids, and resulted in higher ductility while maintaining strength comparable to that resulting from hot extrusion. Results from equilibrium thermodynamic calculations show that the strengthening IMC phases are stable at elevated temperatures (up to ≈ 600 °C), thus enhancing the high-temperature strength of the extrudates.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-Field One-Dimensional and Two-Dimensional 27Al Magic-Angle Spinning Nuclear Magnetic Resonance Study of ?-, d-, and ?-Al2O3 Dominated Aluminum Oxides: Toward Understanding the Al Sites in ?-Al2O3

Herein, a detailed analysis was carried out using high-field (19.9 T) 27Al magic-angle spinning (MAS) nuclear magnetic resonance (NMR) on three specially prepared aluminum oxide samples where the ?-, d-, and ?-Al2O3 phases are dominantly expressed through careful control of the synthesis conditions. Specifically, two-dimensional (2D) multiquantum (MQ) MAS 27Al was used to obtain high spectral resolution, which provided a guide for analyzing quantitative 1D 27Al NMR spectra. Six aluminum sites were resolved in the 2D MQ MAS NMR spectra, and seven aluminum sites were required to fit the 1D spectra. A set of octahedral and tetrahedral peaks with well-defined quadrupolar line shapes was observed in the ?-phase dominant sample and was unambiguously assigned to the ?-Al2O3 phase. The distinct line shapes related to the ?-Al2O3 phase provided an opportunity for effectively deconvoluting the more complex spectrum obtained from the d-Al2O3 dominant sample, allowing the peaks/quadrupolar parameters related to the d-Al2O3 phase to be extracted. The results show that the d-Al2O3 phase contains three distinct AlO sites and three distinct AlT sites. This detailed Al site structural information offers a powerful way of analyzing the most complex ?-Al2O3 spectrum. It is found that the ?-Al2O3 phase consists of Al sites with local structures similar to those found in the d-Al2O3 and ?-Al2O3 phases albeit with less ordering. Spin–lattice relaxation time measurement further confirms the disordering of the lattice. Collectively, this study uniquely assigns 27Al features in transition aluminas, offering a simplified method to quantify complex mixtures of aluminum sites in transition alumina samples.

Xu, Suochang↗
DOE OSTI2022

Recent development of thermoelectric nanofibers and their composites

This review deals with the recent development of thermoelectric (TE) nanofibers and their composite materials. Typical processing and manufacturing technologies for preparing nanofibers are introduced. Specifically, electrospinning, electrochemical oxidation, and liquid phase chemical deposition approaches are discussed. Various kinds of TE nanofibers are introduced one-by-one. Several important inorganic and organic nanofibers including carbon-based nanofibers, conducting polymer-based nanofibers, and transition metal oxide-based nanofibers with significant thermoelectric responses are shown. Thermoelectric properties of some important nanofibers are compared. The applications of TE nanofibers for energy conversion, thermal imaging and temperature sensing are illustrated. Perspectives and concluding remarks are presented.

42 ENGINEERING↗
DOE OSTI2026

Deterministic Quantum Trajectory via Imaginary Time Evolution

Stochastic quantum trajectories, such as pure state evolutions under unitary dynamics and random measurements, offer a crucial ensemble description of many-body open system dynamics. Recent studies have highlighted that individual quantum trajectories also encode essential physical information. Prominent examples include measurement-induced phase transitions, where a pure quantum state corresponding to fixed measurement outcomes (trajectories) exhibits distinct entanglement phases, depending on the measurement rate. However, direct observation of this effect is hindered by an exponential postselection barrier, whereby the probability of realizing a specific trajectory is exponentially small. We propose a deterministic method to efficiently prepare quantum trajectories in polynomial time using imaginary time evolution and, thus, overcome this fundamental challenge. Here, we demonstrate that our method applies to a certain class of quantum states, and argue that universal approaches do not exist for any quantum trajectories. Our result paves the way for experimentally exploring the physics of individual quantum trajectories at scale and enables direct observation of certain postselection-dependent phenomena.

Mittal, Shivan [Los Alamos National Laboratory (LA↗
DOE OSTI2025

Establishing an Early CO 2 Storage Complex in Kemper County, Mississippi: Project ECO 2 S (Phase III) (Final Progress Report)

“Establishing an Early CO 2 Storage Complex in Kemper County, Mississippi (Project ECO 2 S)” is an early mover project within the U.S. Department of Energy (DOE) and National Energy Technology Laboratory’s Carbon Storage Assurance Facility Enterprise, or CarbonSAFE, initiative. Phase III of Project ECO2S advanced the foundational work of Phase II, which confirmed the potential for safely, permanently, and economically storing commercial volumes of carbon dioxide (CO 2 ) in the regionally significant saline reservoir system near Mississippi Power Company’s (MPC) Kemper County Energy Facility. The primary objective of Phase III was to complete detailed site characterization necessary to obtain an Underground Injection Control (UIC) Class VI Permit to Construct from the U.S. Environmental Protection Agency. This involved transitioning from regional geologic assessments to high-resolution site-specific analyses.

03 NATURAL GAS↗
DOE OSTI2020

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

This project is part of an ongoing and long-term collaboration among Alexandra Navrotsky (who moved recently from UC Davis to Arizona State University), Nancy Ross at Virginia Tech, and Brian Woodfield at Brigham Young University (BYU) on the thermodynamics and lattice dynamics of nanophase and porous materials. Navrotsky emphasizes energetics of formation and guest molecule sorption by ambient and high temperature calorimetry, Woodfield contributes cryogenic heat capacity measurements, and Ross uses inelastic neutron scattering, X-ray and neutron diffraction, and high pressure studies to probe lattice dynamics and phase transitions. Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spin dynamics and a nearly continuous magnetic phase transition in an entropy-stabilized oxide antiferromagnet

In this work, the magnetic order and the spin dynamics in the antiferromagnetic entropy-stabilized oxide (Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )O (MgO-ESO) have been studied using muon spin relaxation (μSR) and inelastic neutron scattering. We find that antiferromagnetic order develops gradually in the sample volume as it is cooled below 140 K, becoming fully ordered around 100 K. The spin dynamics show a critical slowing down in the vicinity of the transition, and the magnetic order parameter grows continuously in the ordered state. These results indicate that the antiferromagnetic transition is continuous but proceeds with a Gaussian distribution of ordering temperatures. Additionally, the magnetic contribution to the specific heat determined from inelastic neutron scattering likewise shows a broad feature centered around 120 K. High-resolution inelastic neutron scattering further reveals an initially gapped spectrum at low temperature which sees an increase in a quasielastic contribution upon heating until the ordering temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microscopic changes governing melting anisotropy: Real-time nanosecond x-ray diffraction

To understand the microscopic origins governing melting anisotropy, in-situ x-ray diffraction (XRD) measurements were obtained in aluminum single crystals shocked along $\langle$100$\rangle$ and $\langle$110$\rangle$ to stresses below and above the melting threshold for each orientation. XRD results and analysis for the two orientations showed significant differences in the microstructure prior to the melting threshold stresses, demonstrating the key role of deformation induced microstructure – in addition to temperature and pressure – on the melting transition. As a result, our findings make a strong case for reconsidering theoretical approaches to melting, specifically for dislocation mediated melting, in shock compressed solids.

crystal melting↗
DOE OSTI2022

A strongly first-order electroweak phase transition from Loryons

We study the effect of BSM particles receiving most of their mass from their coupling to the Higgs boson (“Loryons”) on the electroweak phase transition. The existence of BSM Loryons would imply that electroweak symmetry must be non-linearly realized in the effective theory of the Standard Model. Since, by definition, Loryons have a significant coupling to the Higgs, they are expected to have a significant effect on the Higgs effective potential and thereby the electroweak phase transition. We show that the BSM Loryon parameter space viable under current experimental and theoretical constraints overlaps heavily with the parameter space in which a strongly first-order phase transition is predicted. The portion of the experimentally allowed parameter space which gives a strongly first-order phase transition is significantly larger for Loryons as compared to non-Loryons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Rinse-Free, Sodium-Efficient Synthesis of O3-Type Layered Oxide Materials Enabled by Acetate Precursors

Sodium-ion batteries (SIBs) are a sustainable alternative to lithium-ion systems for global electrification, with O3-type layered oxide cathodes offering high specific capacity and feasibility of scalable synthesis. Industrial co-precipitation synthesis of these cathodes typically uses transition metal sulfates, requiring extensive water rinsing to remove Na 2 SO 4 impurities, a process that consumes significant water and risks residual inactive phases if incomplete. Here, this work introduces a rinse-free, resource-efficient approach using metal acetate precursors. Residual sodium acetate in non-rinsed precursors decomposes during sintering to generate Na 2 CO 3 in situ, partially substituting an external sodium resource (e.g., NaOH and Na 2 CO 3 ) and reducing its consumption by ∼18–20%. Phase-pure O3-Na 1.0 Ni 1/3 Fe 1/3 Mn 1/3 O 2 (NFM111) cathodes synthesized via this method exhibit microstructure and electrochemical performance comparable to rinsed sulfate-derived counterparts, with initial capacities of 141 mAh g −1 at C/20 (7.5 mA g −1 ). By eliminating rinsing and minimizing sodium reagent use, this acetate-based route enhances sustainability and scalability of layered oxide production for SIBs.

acetate vs. sulfate↗
DOE OSTI2022

Analytical solution for nonadiabatic quantum annealing to arbitrary Ising spin Hamiltonian

Abstract Ising spin Hamiltonians are often used to encode a computational problem in their ground states. Quantum Annealing (QA) computing searches for such a state by implementing a slow time-dependent evolution from an easy-to-prepare initial state to a low energy state of a target Ising Hamiltonian of quantum spins, H I . Here, we point to the existence of an analytical solution for such a problem for an arbitrary H I beyond the adiabatic limit for QA. This solution provides insights into the accuracy of nonadiabatic computations. Our QA protocol in the pseudo-adiabatic regime leads to a monotonic power-law suppression of nonadiabatic excitations with time T of QA, without any signature of a transition to a glass phase, which is usually characterized by a logarithmic energy relaxation. This behavior suggests that the energy relaxation can differ in classical and quantum spin glasses strongly, when it is assisted by external time-dependent fields. In specific cases of H I , the solution also shows a considerable quantum speedup in computations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Unraveling the Topological Phase of ZrTe 5 via Magnetoinfrared Spectroscopy

For materials near the phase boundary between weak and strong topological insulators (TIs), their band topology depends on the band alignment, with the inverted (normal) band corresponding to the strong (weak) TI phase. Here, taking the anisotropic transition-metal pentatelluride ZrTe 5 as an example, we show that the band inversion manifests itself as a second extremum (band gap) in the layer stacking direction, which can be probed experimentally via magnetoinfrared spectroscopy. Specifically, we find that the band anisotropy of ZrTe 5 features a slow dispersion in the layer stacking direction, along with an additional set of optical transitions from a band gap next to the Brillouin zone center. Furthermore, our work identifies ZrTe 5 as a strong TI at liquid helium temperature and provides a new perspective in determining band inversion in layered topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Detailed Compositional Comparison of Hydrogenated Vegetable Oil with Several Diesel Fuels and Their Effects on Engine-Out Emissions

The Coordinating Research Council (CRC) is actively involved in developing and applying advanced analytical techniques to the chemical characterization of transportation fuels. Here, this article complements a 2017 CRC project to quantify and compare the effects of a commercially available renewable diesel fuel (hydrotreated vegetable oil [HVO]) and an ultralow sulfur diesel (ULSD) fuel on engine-out gaseous and particulate matter (PM) emissions from a light-duty vehicle. Results showed that the combustion of HVO fuel had an advantage over ULSD in terms of lowering engine-out emissions (THC, CO, NO x , etc.). Furthermore, this advantage is strongly related to the fuel composition. This article summarizes the results of advanced and comprehensive analytical tests on the same ULSD and HVO fuels and attempts to connect some of the engine-out emissions results to fuel composition and specific chemical structures. A variety of test methods, generally unavailable in combination, were employed, such as one-dimensional (1D) and two-dimensional (2D) gas chromatography (GC), nuclear magnetic resonance spectroscopy (NMR), and high-pressure solid-liquid phase transition experiments. In summary, the ULSD sample was found to have representation across the expected set of hydrocarbon classes typical for the sample type. Interestingly, a high content of cycloparaffins (>50 wt%) and a very low content of diaromatics (~2 wt%) were present. While not without precedent, these are higher and lower, respectively, than typically found for commercial ULSD compositions. In contrast, HVO was found to consist of only two hydrocarbon classes: n-paraffins (~10 wt%) and iso-paraffins (~90 wt%), both predominantly in a narrow carbon atom number range (i.e., C14–C18). HVO engine-out emissions results for the LA-92 and steady-state testing can be tracked to the narrow carbon atom number range of the n-paraffins and iso-paraffins, which result in a high cetane number fuel having a narrow distillation range. Previously, the low-temperature operability of HVO has been a concern, but that appears not be the case for this particular HVO. HVO and ULSD were evaluated at pressures up to ~275 MPa and found to have comparable solid-liquid equilibria despite significant compositional differences.

09 BIOMASS FUELS↗
DOE OSTI2025

Flux-Closure Domain Structures in Ferroelectric K 0.5 Na 0.5 NbO 3 Thin Films

Topological domain structures in ferroelectric materials have garnered increasing attention due to their intriguing physical properties and promising applications. While most existing topological structures in ferroelectric perovskite oxides originate from tetragonal or rhombohedral bulk phases, much less is understood about their counterparts in orthorhombic ferroelectrics. Here, in this work, we employ ferroelectric K 0.5 Na 0.5 NbO 3 (KNN) thin films as a model system and leverage phase-field simulations to theoretically predict the static structures and dynamic behaviors of three types of flux-closure domain configurations: in-plane (Type-I), out-of-plane (Type-II), and superdomain (Type-III) flux-closure structures. We systematically investigate the effects of finite size, misfit strains, and electrical boundary conditions on the formation and switching of these topological structures. For the Type-I structure, size reduction or small misfit strain facilitates a transition of the flux-closure pattern to polar vortices. Type-II structures emerge under open-circuit electrical boundary conditions of the film, forming at the junctions of specific domain walls with the film surface or the film–substrate interface. The formation mechanisms of these two flux-closure structures are rationalized from an energy perspective. We demonstrated switching capabilities of Type-II and Type-III structures by obtaining polarization–electric field hysteresis loops. Our simulations also reveal a reversible electric-field-induced transition between the orthorhombic and rhombohedral ferroelectric phases with a checkerboard domain pattern, during which the integrity of the flux-closure structure is preserved. These findings provide theoretical insights and practical guidance for identifying and manipulating topological structures in low-symmetry ferroelectrics, paving the way for developing energy-efficient microelectronic devices based on topological structures.

P-E loop↗
NASA NTRS1991

Baseband pulse shaping techniques for nonlinearly amplified pi/4-QPSK and QAM systems

A new generation of multi-stage pi/4-shifted QPSK and of superposed quadrature-amplitude-modulated (SQAM) modulators-coherent demodulators (modems) and of continuous phase modulated (CPM)-gaussian premodulation filtered minimum-shift-keying (MGMSK) systems is proposed and studied. These modems will lead to bandwidth and power efficient satellite communications systems designs. As an illustrative application, a baseband processing technique pi/4-controlled transition PSK (pi/4-CTPSK) is described. To develop a cost and power efficient design strategy, we assume that nonlinear, fully saturated high power amplifiers (HPA) are utilized in the satellite earth station transmitter and in the satellite transponder. Modem structures which could lead to application specific integrated circuit (ASIC) satellite on-board processing universal modem applications are also considered. Multistate GMSK (i.e., MGMSK) signal generation methods by means of two or more RF combined nonlinearly amplified SQAM modems and by one multistate (in-phase and quadrature-baseband premodulation filtered-superposed) SQAM architecture and one RF nonlinear amplifier are studied. During the SQAM modem development phase we investigate the potential system advantages of the pi/4-shifted logic. The bandwidth efficiency of the proposed multistate GMSK and baseband filtered PAM-FM modulator (a new class in the CPM family) will be significantly higher than that of conventional G-MSK systems. To optimize the practical P(sub e) = f((E sub b)/(N sub o)) performance we consider improved coherent demodulation MGMSK structures such as deviated-frequency locking coherent demodulators. For relative low bit rate SATCOM applications, e.g., bit rates less than 300 kb/s, phase noise tracking cancellation (for fixed site earth station) and phase noise cancellation as well as Doppler compensation (for satellite to mobile earth station) applications may be required. We study digital channel sounding methods which could cancel the phase noise-caused degradations of CPM and GMSK modems.

Feher, Kamilo↗
DOE OSTI2021

Radiolysis of thermally dehydrated gibbsite

Aluminum hydroxide (gibbsite, Al (OH) 3 ) powders and their thermally dehydrated forms were rehydrated and irradiated with gamma rays to examine the effects of the collapse of the crystalline gibbsite structure as it is converted to alumina on the transport of precursors of molecular hydrogen to the surface. The amount of hydrogen gas, H 2 , production from irradiated gibbsite and its transition phases with adsorbed water increased substantially with increasing temperature for dehydration of the samples, up to a point. Furthermore, the production of H 2 for samples without water was considerably lower than the hydrated samples signifying the importance of surface water and the transport of precursors to the surface. EPR spectroscopy showed that the major radiolytic products are trapped electrons and related O – centers. Thermal gravimetric analysis (TGA) measurements of gibbsite dehydration established the temperatures of phase transitions from gibbsite to alumina. Changes to the surface and structure of gibbsite and its transition phases following irradiation were analyzed using nitrogen adsorption, powder X-ray diffraction (pXRD), Raman spectroscopy, electron paramagnetic resonance (EPR), and scanning electron microscopy (SEM). pXRD and Raman spectra showed amorphorization at about 300 °C, coupled to a substantial increase in specific surface area due to increasing porosity.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗