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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Third moments of conserved charges in phase diagram of QCD

We point out that the third moments of conserved charges, the baryon and electric charge numbers, and energy, as well as their mixed moments, change their signs around the QCD phase boundary in the temperature and baryon chemical potential plane. These observables can be measured in relativistic heavy ion collisions. The measurements of their signs will give clear information on the phase structure of QCD and the state of the system in the early stage of relativistic heavy ion collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Options for low–global-warming-potential and natural refrigerants- Performance for heat pump application and analysis of systemic irreversibilities

There is growing interest in substituting existing refrigerants with low global warming potential (GWP) refrigerants, including naturally occurring fluids, to reduce the impact of human activities on climate change. In this study we have evaluated prospective low-GWP refrigerants in four distinct heat pump cycles using the First and Second laws of thermodynamics. The essence of the study is to establish the performance of the low-GWP refrigerants when deployed in a heat pump system. Exergy analysis provides a true measure of lost work, or systemic inefficiencies, vividly quantifying areas of improvement and identifying the preferred cycle for a refrigerant. The combined knowledge of the properties of the phase boundary on either side of the critical point (DOI:10.1.18462/iir.icr.2019.442), and exergy analysis of prospective cycles is necessary for a better perspective on discriminating among refrigerants as hydrochlorofluorocarbons are phased out and replacement refrigerants must be found.

Nawaz, Kashif↗
NASA NTRS1994

Subduction of hydrated basalt of the oceanic crust: Implications for recycling of water into the upper mantle and continental growth

Subduction zones are presently the dominant sites on Earth for recycling and mass transfer between the crust and mantle; they feed hydrated basaltic oceanic crust into the upper mantle, where dehydration reactions release aqueous fluids and/or hydrous melts. The loci for fluid and/or melt generation will be determined by the intersection of dehydration reaction boundaries of primary hydrous minerals within the subducted lithosphere with slab geotherms. For metabasalt of the oceanic crust, amphibole is the dominant hydrous mineral. The dehydration melting solidus, vapor-absent melting phase relationships; and amphibole-out phase boundary for a number of natural metabasalts have been determined experimentally, and the pressure-temperature conditions of each of these appear to be dependent on bulk composition. Whether or not the dehydration of amphibole is a fluid-generating or partial melting reaction depends on a number of factors specific to a given subduction zone, such as age and thickness of the subducting oceanic lithosphere, the rate of convergence, and the maturity of the subduction zone. In general, subduction of young, hot oceanic lithosphere will result in partial melting of metabasalt of the oceanic crust within the garnet stability field; these melts are characteristically high-Al2O3 trondhjemites, tonalites and dacites. The presence of residual garnet during partial melting imparts a distinctive trace element signature (e.g., high La/Yb, high Sr/Y and Cr/Y combined with low Cr and Y contents relative to demonstrably mantle-derived arc magmas). Water in eclogitized, subducted basalt of the oceanic crust is therefore strongly partitioned into melts generated below about 3.5 GPa in 'hot' subduction zones. Although phase equilibria experiments relevant to 'cold' subduction of hydrated natural basalts are underway in a number of high-pressure laboratories, little is known with respect to the stability of more exotic hydrous minerals (e.g., ellenbergite) and the potential for oceanic crust (including metasediments) to transport water deeper into the mantle.

Rapp, R. P.↗
DOE OSTI2014

Composition and temperature dependence of ferroelectric and pyroelectric properties of (1 − x)[PMN–PT(65/35)]–xPZ (0 ≤ x ≤ 0.10) ceramics

Highlights: • PMN–PT–PZ ceramics with PZ content smaller than 0.10 mol% were synthesized. • T{sub rt} of the PMN–PT–PZ ceramics increased linearly with the increase of PZ constant. • A mutation of the ferroelectric and pyroelectric properties was observed near T{sub rt}. - Abstract: (1 − x)[Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}–PbTiO{sub 3} (65/35)]–xPbZrO{sub 3} (PMN–PT–PZ) ceramics near morphotropic phase boundary with 0 ≤ x ≤ 0.10 were synthesized via the conventional solid-state reaction method. X-ray diffraction and variable temperature dielectric property characterization indicated that the rhombohedral to tetragonal phase transition temperature (T{sub rt}) increased linearly with the increase of PZ constant. The composition and temperature dependence of their ferroelectric and pyroelectric properties were also investigated. The results showed that there appeared mutation for remnant polarization, coercive field, as well as pyroelectric coefficient at the temperate range near T{sub rt}, which was ascribed to the reorientation of dipoles caused by the rhombohedral–tetragonal phase transition.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A compartmentalized model of multiphase chemical kinetics

There are significant challenges in predicting multiphase chemical kinetics due to the complex coupling of reaction and mass transport across a phase boundary (i.e., interface). Here, we describe a framework for predicting multiphase kinetics that embeds the elementary kinetic steps of reaction, solvation, and diffusion into a coarse grain spatial description of two phases. The model is constructed to bridge the short-timescale interfacial dynamics observed in molecular simulations with the longer timescales observed in kinetic experiments. A simple set of governing differential equations is derived, which, when solved numerically or analytically, yield accurate predictions of multiphase kinetics in microdroplets. Although the equations are formulated for gas-liquid reactions, the underlying conceptual framework is general and can be applied to transformations in other two-phase systems (solid-liquid, liquid-liquid, etc.).

Chemical kinetics and dynamics↗
NASA NTRS2014

Effects of Dopant on Depoling Temperature in Modified BiScO3 - PbTiO3

In recent years there has been a renewed interest for high temperature piezoelectrics for both terrestrial and aerospace applications. These applications are limited in part by the operating temperature, which is usually taken as one half of the Curie temperature (Tc), and is 200C for one of the most widely used commercial piezoelectrics, Pb(Zr,Ti)O3 (PZT). In an effort to increase Tc, subsequent research into high temperature Bi(BB)O3 PbTiO3 piezoelectrics led to the discovery of the morphotropic phase boundary (MPB) in the high-Tc BiScO3 PbTiO3 (BS-PT) system with a Tc of 460C and a d33 of 460 pmV. The Tc marks the ferroelectric to paraelectric phase transformation and while, in general, a phase transformation leads to thermal depoling in piezoelectrics with low or moderate Tcs, for high Tc piezoelectrics thermally assisted dipole rotation can lead to randomization of domains at temperatures below Tc. It becomes necessary to determine the depoling temperature (Td) which dictates the actual working temperature range. By doping for Sc and Ti the Td can be shifted while maintaining similar electromechanical properties as a function of temperature. The effect of this B-site doping on depoling temperature has been explored through the characterization of microstructure and weakhigh field measurements.

Actuator↗
DOE OSTI2018

Analysis and modeling of the equilibrium behaviors of U and Pu in molten LiCl-KCl/Cd system at 500 °C

In the field of pyroprocessing of used nuclear fuels, liquid cadmium is applied in different ways to recover transuranics from molten salt, while effecting some degree of separations between transuranics and lanthanides. In this work, a model of the separation performance between uranium and plutonium across the phase boundary between molten salt and liquid cadmium is presented. The salt is the LiCl-KCl eutectic with solute concentrations of UCl 3 and PuCl 3 . The cadmium is the liquid cadmium phase field from the Cd-U-Pu ternary alloy system. Lastly, the model used to describe the behavior of uranium and plutonium in the salt/cadmium system is applied to describe the behavior of plutonium and lanthanide in the salt/cadmium system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Complex high-temperature phase transitions in Li{sub 2}B{sub 12}H{sub 12} and Na{sub 2}B{sub 12}H{sub 12}

Differential scanning calorimetry measurements of Li{sub 2}B{sub 12}H{sub 12} and Na{sub 2}B{sub 12}H{sub 12} indicate hysteretic transformations to high-temperature phases at ≈615 K and 529 K, respectively, upon heating (1 K/min) from room temperature. X-ray and neutron powder diffraction measurements corroborate the phase-change behavior. For Li{sub 2}B{sub 12}H{sub 12}, the diffraction data are consistent with a previous study suggesting that the overall face-centered-cubic arrangement of icosahedral B{sub 12}H{sub 12}{sup 2−} anions is maintained upon transformation to the high-temperature polymorph, although the anions are now orientationally disordered and the Li{sup +} cations crystallographically disordered within an enlarged lattice. For Na{sub 2}B{sub 12}H{sub 12}, the diffraction data indicate the existence of three different high-temperature phases in addition to the known low-temperature monoclinic phase. The highest-temperature structure possesses Im3{sup -}m symmetry and exhibits a body-centered-cubic arrangement of orientationally disordered anions. The interstitial, disordered Na{sup +} cations appear to favor off-center positions within the distorted tetrahedral sites formed by the anions in this structure. An intermediate Pm3{sup -}n-symmetric phase at lower temperature is the result of a partial ordering of this higher-temperature structure. A third, minor, face-centered-cubic phase coexists with these high-temperature polymorphs. {sup 1}H NMR measurements of Li{sub 2}B{sub 12}H{sub 12} and Na{sub 2}B{sub 12}H{sub 12} reveal an approximately two-orders-of-magnitude increase in the reorientational jump rate of the anions in both cases upon transformation to their high-temperature structures. The enhanced anion mobilities were corroborated by neutron scattering fixed-window scans across the respective phase boundaries. The inherent cation disorder associated with these high-temperature polymorphs suggests their potential use as superionic conductors. - Graphical abstract: Na{sub 2}B{sub 12}H{sub 12} undergoes a phase transformation from an ordered monoclinic structure at low temperature to a partially disordered body-centered-cubic (bcc) structure at ≈529 K, and finally to a more-fully disordered bcc structure by ≈545 K. - Highlights: • Li{sub 2}B{sub 12}H{sub 12} undergoes a high-temperature hysteretic phase transformation at ≈615 K. • Na{sub 2}B{sub 12}H{sub 12} undergoes a high-temperature hysteretic phase transformation at ≈529 K. • Increased anion mobility is observed with NMR upon these H-T phase transformations. • Three high temperature phases are observed for Na{sub 2}B{sub 12}H{sub 12}, with increasing disorder.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Misfit strain phase diagrams of epitaxial PMN–PT films

Misfit strain–temperature phase diagrams of three compositions of (001) pseudocubic (1 − x)·Pb (Mg{sub l/3}Nb{sub 2/3})O{sub 3} − x·PbTiO{sub 3} (PMN–PT) thin films are computed using a phenomenological model. Two (x = 0.30, 0.42) are located near the morphotropic phase boundary (MPB) of bulk PMN–PT at room temperature (RT) and one (x = 0.70) is located far from the MPB. The results show that it is possible to stabilize an adaptive monoclinic phase over a wide range of misfit strains. At RT, the stability region of this phase is much larger for PMN–PT compared to barium strontium titanate and lead zirconate titanate films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Microscopic piezoelectric behavior of clamped and membrane (001) PMN-30PT thin films

Bulk single-crystal relaxor-ferroelectrics, like Pb(Mg 1/3 Nb 2/3 )O- 3 -PbTiO 3 (PMN-PT), are widely known for their large piezoelectricity. This is attributed to polarization rotation, which is facilitated by the presence of various crystal symmetries for compositions near a morphotropic phase boundary. Relaxor-ferroelectric thin films, which are necessary for low-voltage applications, suffer a reduction in their piezoelectric response due to clamping by the passive substrate. To understand the microscopic behavior of this adverse phenomenon, we employ the AC electric field driven in-operando synchrotron x-ray diffraction on patterned device structures to investigate the piezoelectric domain behavior under an electric field for both a clamped (001) PMN-PT thin film on Si and a (001) PMN-PT membrane released from its substrate. In the clamped film, the substrate inhibits the field-induced rhombohedral (R) to tetragonal (T) phase transition resulting in a reversible R to Monoclinic (M) transition with a reduced longitudinal piezoelectric coefficient d 33 < 100 pm/V. Releasing the film from the substrate results in recovery of the R to T transition and results in a d 33 > 1000 pm/V. Here, using diffraction with spatial mapping, we find that lateral constraints imposed by the boundary between the active and inactive materials also inhibit the R to T transition. Phase-field calculations on both clamped and released PMN-PT thin films simulate our experimental findings. Resolving the suppression of thin film piezoelectric response is critical to their application in piezo-driven technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Lattice Boltzmann modelling of the coupling between charge transport and electrochemical reactions in a solid oxide fuel cell with a patterned anode

A fundamental understanding of the electrochemical reactions and the associated transport processes in electrodes of solid oxide fuel cells (SOFCs) is critical to the development of new electrode materials. To date, however, our understanding of the electrode processes is still very limited due to the lack of well-designed experiments and carefully-validated predictive models. To facilitate studies in this area, we have developed a numerical model that has taken into consideration of the coupling between the transport of mobile charged species (e.g., ions and electrons) in conducting phases and the electrochemical reactions at the three phase boundaries of an SOFC anode. The validity of this model has been confirmed by the electrochemical performance of test cells with a patterned anode consisting of well-defined electronic and ionic conducting phases. The model is then applied to quantifying the factors that critically influence the performance of a patterned anode, resulting in three key dimensionless parameters governing the coupling of transport and reactions in the anode: the ratio of electronic-to-ionic conductivity (σ el /σ ion ), the dimensionless exchange current density (i ex /i 0 ), and the dimensionless electric potential (Fφ 0 /RT). In particular, it is found that only i ex /i 0 and Fφ 0 /RT play a significant role under typical SOFC operating conditions: anode performance increases with the increase in i ex /i 0 and Fφ 0 /RT. Accordingly, we have constructed a phase map to demonstrate the combined effect of i ex /i 0 and Fφ 0 /RT, which is helpful for rational design and operation of SOFC patterned electrodes of different materials and geometries. More importantly, our present model is also applicable to the study of actual porous SOFC electrodes with known 3D microstructures.

08 HYDROGEN↗
DOE OSTI2022

Non-volatile electric-field control of inversion symmetry

Competition between ground states at phase boundaries can lead to significant changes in properties under stimuli, particularly when these ground states have different crystal symmetries. A key challenge is to stabilize and control the coexistence of symmetry-distinct phases. Using BiFeO 3 layers confined between layers of dielectric TbScO 3 as a model system, we stabilize the mixed-phase coexistence of centrosymmetric and non-centrosymmetric BiFeO 3 phases at room temperature with antipolar, insulating and polar semiconducting behaviour, respectively. Application of orthogonal in-plane electric (polar) fields results in reversible non-volatile interconversion between the two phases, hence removing and introducing centrosymmetry. Counterintuitively, we find that an electric field 'erases' polarization, resulting from the anisotropy in octahedral tilts introduced by the interweaving TbScO 3 layers. Consequently, this interconversion between centrosymmetric and non-centrosymmetric phases generates changes in the non-linear optical response of over three orders of magnitude, resistivity of over five orders of magnitude and control of microscopic polar order. Here our work establishes a platform for cross-functional devices that take advantage of changes in optical, electrical and ferroic responses, and demonstrates octahedral tilts as an important order parameter in materials interface design.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Linking Initial Microstructure to ORR Related Property Degradation in SOFC Cathode: A Phase Field Simulation

Microstructure evolution driven by thermal coarsening is an important factor for the loss of oxygen reduction reaction rates in SOFC cathode. In this work, the effect of an initial microstructure on the microstructure evolution in SOFC cathode is investigated using a recently developed phase field model. Specifically, we tune the phase fraction, the average grain size, the standard deviation of the grain size and the grain shape in the initial microstructure, and explore their effect on the evolution of the grain size, the density of triple phase boundary, the specific surface area and the effective conductivity in LSM-YSZ cathodes. It is found that the degradation rate of TPB density and SSA of LSM is lower with less LSM phase fraction (with constant porosity assumed) and greater average grain size, while the degradation rate of effective conductivity can also be tuned by adjusting the standard deviation of grain size distribution and grain aspect ratio. The implication of this study on the designing of an optimal initial microstructure of SOFC cathodes is discussed.

25 ENERGY STORAGE↗
DOE OSTI2022

Learning two-phase microstructure evolution using neural operators and autoencoder architectures

Abstract Phase-field modeling is an effective but computationally expensive method for capturing the mesoscale morphological and microstructure evolution in materials. Hence, fast and generalizable surrogate models are needed to alleviate the cost of computationally taxing processes such as in optimization and design of materials. The intrinsic discontinuous nature of the physical phenomena incurred by the presence of sharp phase boundaries makes the training of the surrogate model cumbersome. We develop a framework that integrates a convolutional autoencoder architecture with a deep neural operator (DeepONet) to learn the dynamic evolution of a two-phase mixture and accelerate time-to-solution in predicting the microstructure evolution. We utilize the convolutional autoencoder to provide a compact representation of the microstructure data in a low-dimensional latent space. After DeepONet is trained in the latent space, it can be used to replace the high-fidelity phase-field numerical solver in interpolation tasks or to accelerate the numerical solver in extrapolation tasks.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of surface steps on chemical ordering in the subsurface of Cu(Au) solid solutions

Atomic steps are typically assumed to only influence surface phenomena of solids. In contrast, in this paper we show, using in-situ atomic-resolution electron microscopy observations and atomistic modeling, the pronounced effect from surface stepsin inducing compositional and structural evolution in the subsurface of a Cu(Au) solid solution. We find that Au surface segregation results in a stacked sequence of Cu-Au ordered phases in the subsurface. The presence of a monatomic step at the surface induces the formation of an anti-phase boundary that extends from the surface step to deeper layers by maintaining the same composition profile associated with each terrace. The bunching of surface steps induces chemical disordering of the Cu-Au ordered phases in the subsurface region of the bunched steps. These results demonstrate the instant propagation of surface dynamics of atomic steps into the subsurface region and can find broader applicability in utilizing surface defects to tune the composition and structure in the subsurface of alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Kinetic pathways of ionic transport in fast-charging lithium titanate

Fast-charging batteries typically use electrodes capable of accommodating lithium continuously by means of solid-solution transformation because they have few kinetic barriers apart from ionic diffusion. One exception is lithium titanate (Li 4 Ti 5 O 12 ), an anode exhibiting extraordinary rate capability apparently inconsistent with its two-phase reaction and slow Li diffusion in both phases. Through real-time tracking of Li+ migration using operando electron energy-loss spectroscopy, we reveal that facile transport in Li 4+x Ti 5 O 12 is enabled by kinetic pathways comprising distorted Li polyhedra in metastable intermediates along two-phase boundaries. Our work demonstrates that high-rate capability may be enabled by accessing the energy landscape above the ground state, which may have fundamentally different kinetic mechanisms from the ground-state macroscopic phases. This insight should present new opportunities in searching for high-rate electrode materials.

25 ENERGY STORAGE↗
DOE OSTI2022

Characterization of Disconnection Content Associated with Grain Boundary Motion in Tungsten

The objective of this study is to develop a new computational methodology to predict the motion of grain boundaries in tungsten associated with recrystallization. This approach accounts recently discovered high-temperature grain boundary phases in tungsten and other metals and alloys. This paper reports the initial work in the project that developed a novel technique for molecular dynamics to characterize disconnections, dislocation-like defects in grain boundaries that mediate grain boundary motion. Grain boundary properties are needed for a thermomechanical model of recrystallization of tungsten for magnetic fusion applications.

36 MATERIALS SCIENCE↗