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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Superconducting Density of States of PtPb 4

PtPb 4 is a type II superconductor with a bulk critical temperature T c ≈ 3 K and an upper critical field of H c2 = 0.36 T. PtPb 4 is related to non-superconducting PtSn 4 , which presents nodal arc states at the surface. Here, we measure the superconducting density of states of PtPb 4 using millikelvin Scanning Tunneling Microscopy (STM). We observe a fully opened superconducting gap of Δ = 0.48 meV similar to expectations from Bardeen, Cooper and Schrieffer (BCS) theory (Δ 0 = 1.76k B T c = 0.49 meV). Measurements under magnetic fields applied perpendicular to the surface show a spatially inhomogeneous gap structure, presenting superconducting signatures at fields as high as 1.5 T, significantly above H c2 = 0.36 T. On some locations, we find that the superconducting density of states does not vanish above T c . We can find signatures of a superconducting gap up to 5 K. We discuss possible reasons for the observation of superconducting properties above T c and H c2 , emphasizing the role played by structural defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Jarzynski Equality for Conditional Stochastic Work

It has been established that the inclusive work for classical, Hamiltonian dynamics is equivalent to the two-time energy measurement paradigm in isolated quantum systems. However, a plethora of other notions of quantum work has emerged, and thus the natural question arises whether any other quantum notion can provide motivation for purely classical considerations. In the present analysis, we propose the conditional stochastic work for classical, Hamiltonian dynamics, which is inspired by the one-time measurement approach. This novel notion is built upon the change of expectation value of the energy conditioned on the initial energy surface. As main results, we obtain a generalized Jarzynski equality and a sharper maximum work theorem, which account for how non-adiabatic the process is. Our findings are illustrated with the parametric harmonic oscillator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Some Problems in Density Functional Theory

Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some mathematical problems remain. From a physical science perspective, it is far from clear whether those problems are of major import. For context, we provide an outline of the basic structure of DFT as it is presented and used conventionally in physical sciences, note some unresolved mathematical difficulties with those conventional demonstrations, then pose several questions regarding both the time-independent and time-dependent forms of DFT that could benefit from attention in applied mathematics. Furthermore, progress on any of these would aid in development of better approximate functionals and in interpretation of DFT.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cluster Variation Method Analysis of Correlations and Entropy in BCC Solid Solutions

Solid solutions occur when multiple chemical species share sites of a common crystal lattice. Although the single site occupation is random, chemical interaction preferences bias the occupation probabilities of neighboring sites, and this bias reduced the entropy of mixing below its ideal value. Sufficiently strong bias leads to symmetry-breaking phase transitions. Here, we apply the cluster variation method to explore solid solutions on body centered cubic lattices in the context of two specific compounds that exhibit opposite ordering trends. Employing density functional theory to model the energetics, we show that CuZn exhibits an order-disorder transition to the CsCl prototype structure, while AlLi instead takes the NaTl prototype structure, and we evaluate their temperature-dependent order parameters, correlations and entropies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

On Gibbs Equilibrium and Hillert Nonequilibrium Thermodynamics

During his time at Royal Institute of Technology (Kungliga Tekniska högskolan) in Sweden, the present author learned nonequilibrium thermodynamics from Mats Hillert. The key concepts are the separation of internal and external variables of a system and the definitions of potentials and molar quantities. In equilibrium thermodynamics derived by Gibbs, the internal variables are not independent and can be fully evaluated from given external variables. While irreversible thermodynamics led by Onsager focuses on internal variables though often mixed with external variables. Hillert integrated them together by first emphasizing their differences and then examining their connections. His philosophy was reflected by the title of his book “Phase Equilibria, Phase Diagrams and Phase Transformations” that puts equilibrium, nonequilibrium, and internal processes on equal footing. Here, in the present paper honoring Hillert, the present author reflects his experiences with Hillert and his work in last 40 years and expresses his gratitude for all the wisdom and support from him in terms of “Hillert nonequilibrium thermodynamics” and discusses some recent topics that the present author has been working on.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Revisiting the First, Second and Combined Laws of Thermodynamics

The present study revisits the first, second, and combined laws of thermodynamics by introducing partial internal energy in the first law, entropy production and partial entropy in entropy change, and partial volume in the context of work exchange. These developments yield a more rigorous and internally consistent thermodynamic framework, within which chemical potential is defined as the partial derivative of internal energy with respect to composition at constant entropy and volume, and is related to partial internal energy, partial entropy, and partial volume.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Advances in Processing, Manufacturing, and Applications of Magnetic Materials

Magnetic materials are increasingly important for many green energy technologies. Probably, the best known of these are permanent magnets. They are used to supply a magnetic field and are widely used in actuators, motors, generators, data storage, and sensors. These are “hard magnets,” meaning that they retain a large permanent magnetization (difficult to be demagnetized), which is what makes them so useful in motors where an opposing magnetic field can be used to push against them. A coercivity (resistance to demagnetization) of ~400 Oe (32,000 A/m) or more is typically the threshold value for a hard magnet and is typical of isotropic sintered ferrite (SrFe 12 O 19 ) such as found in many “refrigerator magnets.” Comparably important soft magnets are useful for directing magnetic fields and can be very easily (de)magnetized. As such, they typically have a coercivity < 12.5 Oe (1000 A/m), and specialized very soft magnets can have coercivities < 0.00125 Oe (1 A/m). Some common applications include coil cores, transformer cores, and magnetic shielding. Additionally, they are important for many AC electrical applications such as inductors, filters, and resonators, particularly at high frequencies up to and including microwaves.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hot-Roll Fabrication of Anisotropic Nanograin Nd-Fe-B Magnet

Nd-Fe-B based magnets have the highest energy product among all permanent magnets, which is required for numerous clean energy technologies. For higher temperature applications (T > 150°C), additions of heavy rare earth elements (HREEs) such as Dy are required to maintain sufficient coercivity during operation. Additions of Dy are expensive. Thus, it is desirable to reduce the need for HREEs by reducing the grain size to the nanoscale, which increases the coercivity and decreases its temperature dependence. Here, we report a novel nanograin Nd-Fe-B magnet fabrication method that is continuous and inexpensive. The process uses mechanically milled Nd-Fe-B melt-spun flakes as feedstock powder that is packed into a metal vessel and then hot rolled to form a fully dense and highly textured strip magnet with tailored thicknesses, down to 800 µm. Finally, using this process, fully dense nanograin bulk magnets can be synthesized in minutes compared to the traditional multi-step processes that are typically low throughput.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nonreciprocal spin-wave propagation in YIG/GGG: a limit on the DMI parameter

Materials with low damping, such as Yttrium Iron Garnet (YIG), are of interest in connection with spintronic devices. A promising structure for information storage is the Skyrmion, a domain wall quasi-particle. It has been shown that the stabilization of a Skyrmion can be energetically favorable with the addition of spin-orbit coupling (SOC) through the Dzyaloshinsky-Moriya Interaction (DMI). This interaction should be largest in metals, but still present in insulators. In order to produce spintronic devices using YIG, we must evaluate the DMI interaction inherent in the substrate used to grow the YIG, which is generally Gadolinium Gallium Garnet (GGG). In this study, we measure nonreciprocal spin wave propagation in a thick YIG film in order to place a limit on the DMI parameter in a YIG/GGG bilayer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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↗
DOE OSTI2020

Anelasticity and Phase Transition During Ramp-Release in Tin

This study examines the qualitative features of an anelasticity model associated with the bowing of dislocations in the presence of phase transition. A simple physically plausible mechanism is introduced to describe the interaction of anelasticity and the transformation. Varying the anelastic parameters results in strong differences in the deviatoric stress response. The model is applied to study the behavior of tin (Sn) and compared to data from ramp driven compression-release experiments. Tin exhibits a complex phase diagram within a relatively accessible range of temperature and pressures and the characterization of its phases is considered an open problem with significant scientific merit. The coupling between anelasticity, plasticity, and phase transformation contributes to release wave features traditionally associated with the phase transition effect alone suggesting the importance of accounting for the effects jointly. Posterior distributions of the plastic and anelastic parameters are computed using Bayesian-inference-based methods, further highlighting the importance of anelasticity in this regime.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bounds on the Rate-Dependent Plastic Flow of Tantalum up to 75 GPa

In this study we report on the continued development of thermodynamics-based analysis of shock waves propagation with the objective of extracting information related to materials strength at high strain rates and pressures. Building on previous results reported for peak stresses of 10 GPa and 25 GPa, we present a series of three-step gas-gun shock experiments designed to explore the pressure and strain rate dependence of plastic flow in polycrystalline tantalum. These experiments at nominal peak stresses of 50 GPa and 75 GPa show the irreversible deformation before pullback to be almost entirely confined to the shock loading, with negligible plastic relaxation on the post-shock plateau. We also add a reverse-ballistics shot at 25 GPa, which was designed to reveal the pullback response with negligible interference from free-surface effects. General thermodynamic considerations allow us to place bounds on the plastic behavior even for parts of the curve that change far too rapidly for the velocimetric time resolution of (conservatively) ~ 5 ns. To analyze the data, we found it necessary to substantially improve the interpolation/extrapolation scheme in order to improve its robustness, flexibility and range of applicability. We describe the new scheme based on splines, as well as an extension of free-surface corrections to the post-shock rarefaction waves. Reanalysis with the new scheme produces results essentially within the error bars previously reported, showing that the known systematic errors associated with free-surface effects are relatively inconsequential for determining thermodynamic paths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Design of a Three-Layer Impactor for Material Strength Measurements at Multi-Megabar Pressures

Off-Hugoniot loading methods for dynamic compression have been a topic of interest for many years as a means of accessing high pressures without melting a material. Simulations and an initial test experiment of a three-layer gas-gun impactor suitable for use in measuring dynamic material strength at multi-megabar pressures are described. As shown through ARES hydrocode simulations, an impactor consisting of a low-, medium-, and high-impedance material, such as TPX, Al, and Ta or Pt, can produce a quasi-isentropic loading path up to 4.6 Mbar pressure with a low homologous temperature (T/T melt = 0.1–0.25). These impactors can also be tailored to create a pressure drive suitable for a Lagrangian sound speed experiment. Simulated in-situ velocities were analyzed to determine the change in calculated strength due to non-uniformity in the impactor, which provides a measure of error sensitivity. An initial test of a three-layer projectile onto a flat target at 4.4 km/s impact velocity is reported. Finally, while the impactor incurred some delamination during firing, the measured sample/window interface velocity generally agrees with the simulated peak velocity and subsequent release, indicating the feasibility of this approach for measuring material strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Modification of Jet Velocities in an Explosively Loaded Copper Target with a Conical Cavity

Here, in this work, the design and execution of an experiment with the goal of demonstrating control over the evolution of a copper jet is described. Simulations show that when using simple multi-material buffers placed between a copper target with a conical cavity and a cylinder of high-explosive, a variety of jetting behaviors occur based on material placement, including both jet velocity augmentation and mitigation. A parameter sweep was performed to determine optimal buffer designs in two configurations. Experiments using the optimal buffer designs verified the effectiveness of the buffers at altering jet velocities. Similar trends were shown between the experimental results and the modeling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Efficacy of Gadolinium Gallium Garnet (GGG) as a High-Impedance Optical Window for Shock Wave Experiments

We conducted a series of plate impact experiments to examine the efficacy of < 111>-oriented gadolinium gallium garnet (GGG) single crystals as high-impedance optical window for Photonic Doppler velocimetry (PDV) under shock and double-shock loading. At ~ 123 GPa, shocked GGG remains fully transparent to 1550 nm light for at least 250 ns without any signal degradation. Above 135 GPa, PDV data measured through GGG exhibit a gradual loss of fringe contrast following shock entrance, which eventually leads to transparency loss. The duration for which shocked GGG remains transparent decreases with increasing pressure, and at ~ 148 GPa, it becomes opaque within ~ 20–30 ns. This limits the use of GGG as an interferometry window between ~ 110–140 GPa under single shock loading. Within this pressure range, the refractive index of GGG increases linearly with density: n = 1.552 + 0.054ρ. In contrast to single shock loading, where GGG becomes opaque rapidly above ~ 140 GPa, double-shocked GGG remains optically transparent for over 100 ns when it is first shocked to ~ 123 GPa and then reshocked to significantly higher pressures (215–233 GPa). Our findings raise the exciting possibility of GGG being used as a high-impedance optical window in multi-shock and shock-ramp loading experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Laser-induced selective local patterning of vanadium oxide phases

The same elements can form different compounds with widely different physical properties. Synthesis of a single-phase material is commonly achieved by controlling experimental conditions. Synthesizing materials that incorporate multiple specific spatially distributed chemical phases is often challenging, especially if different phases must be organized into well-defined spatial patterns. Here, we present an efficient solid reaction laser annealing (SRLA) approach to directly write regions of different local chemical compositions. We demonstrate the practical utility of our approach by locally writing microscale patterns of distinct chemical phases in vanadium oxide thin films. Specifically, we achieved the controlled local recrystallization of a uniform V 2 O 3 matrix into VO 2 , V 3 O 5 , and V 4 O 7 regions exhibiting sharp 1st- and 2nd-order metal–insulator phase transitions over a wide range of critical temperatures, i.e., a characteristic feature of select vanadium oxides that is extremely sensitive to even minute structural or compositional imperfections. We utilized the local chemical phase writing to pattern spiking oscillators with distinct electrical behavior directly in the thin film sample without employing elaborate lithography fabrication. Our laser tuning local chemical composition opens a pathway to synthesize a wide range of artificially micropatterned composite materials, with precision and control unattainable in conventional material synthesis methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Studies of Laser-Driven Flyer Acceleration Using Optical Fiber Coupling [Book Chapter]

An optically recording velocity interferometer system has been used to measure acceleration histories and maximum velocities for laser-driven aluminum foil targets launched from the output face of optical fibers. Peak flyer velocities have been determined as a function of various parameters, including driving laser fluence, laser pulse duration and target thickness. The results at high fluences are consistent with a nearly constant efficiency of coupling optical energy into flyer kinetic energy and a small ablated mass fraction; however, the coupling efficiency falls off rapidly at fluences < 15 J-cm -2 . Measurement of the time delay between laser pulse arrival at the target and the onset of flyer motion have also been performed. Significant delays are observed at low fluences, arising from the increased time required for plasma formation at the fiber/foil interface under these conditions.

440600 -- Optical Instrumentation-- (1990-)↗
DOE OSTI2020

Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

We present a review, demonstration and simulation of phonon transport for the purposes of predicting materials performance at the mesoscale. We focus primarily on the development and implementation of a unified methodology to enable predictive heat transport. We report on the current state of the art as it pertains to deterministic phonon transport methodologies, discussing various topics concerning phonons. In application, we focus on the Self-Adjoint Angular Flux (SAAF) formulation of the Boltzmann transport equation for phonons, and develop the spatial, angular, and material property discretization required to accurately simulate the predictive physics of heat transport in dielectrics. We discuss thermal interfacial resistance and present our formulation of the diffuse mismatch model for simulating phonon interactions at internal boundaries. We have recently developed a deterministic, spectral phonon transport method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$), using Bose-Einstein source terms coupled through an average material temperature. In this method, we introduce a closure term to the phonon transport system which acts as a redistribution function for the total energy of the system, and serves as a guide for the amount of non-equilibrium behavior occurring in the system. This method predicts thermal conductivity and equilibrium temperature distributions in homogeneous and heterogeneous materials using data generated by ab initio density functional theory methods. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. The equations associated with this method are solved via a modification of traditional source iteration. We compare the performance of source iteration applied to an existing uncoupled, traditional SAAF method to our new method and comment on the iterative performance of each. We observe ballistic and diffusive phonon scattering as acoustic thickness of the domain changes, and are able to make comparisons between the accuracy and efficiency of both methods.

36 MATERIALS SCIENCE↗