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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Comparison between thermochemical and phase stability data for the quartz-coesite-stishovite transformations

Phase stability and elasticity data have been used to calculate the Gibbs free energy, enthalpy, and entropy changes at 298 K and 1 bar associated with the quartz-coesite and coesite-stishovite transformations in the system SiO2. For the quartz-coesite transformation, these changes disagree by a factor of two or three with those obtained by calorimetric techniques. The phase boundary for this transformation appears to be well determined by experiment; the discrepancy, therefore, suggests that the calorimetric data for coesite are in error. Although the calorimetric and phase stability data for the coesite-stishovite transformation yield the same transition pressure at 298 K, the phase-boundary slopes disagree by a factor of two. At present, it is not possible to determine which of the data are in error. Thus serious inconsistencies exist in the thermodynamic data for the polymorphic transformations of silica.

Weaver, J. S.↗
DOE OSTI2025

Isoconversional Kinetic Analysis of Oxygen Desorption for Sr 0.75 Ca 0.25 FeO 3-δ Perovskite in Dry and Steam-Based Environments

The desorption kinetics of Sr 0.75 Ca 0.25 FeO 3-δ perovskite material are examined in both dry and steam-based environments using redox gaseous products of a laboratory-scale fixed bed. First, desorption kinetics associated with the dry environment are proposed based on Friedman’s isoconversional method. It is found from the reconstructed reaction model that the desorption kinetics of this perovskite are controlled by a three-step mechanism, where hypothetically, the phase-boundary reaction rapidly prevails first, followed by diffusion and/or nucleation, and finally, unimolecular decay or random nucleation-controlled reaction. Subsequent analyses of the Arrhenius parameters indicated that both the early and later desorption stages, respectively, controlled by the phase boundary and unimolecular/random nucleation reactions, are associated with low energetic demand. In contrast, a high energetic penalty is required for the diffusion/nucleation reaction. Further, a satisfactory a priori verification of the proposed kinetics suggested that the three-step reaction mechanism reasonably describes the desorption of this perovskite in a dry environment. With the presence of steam in the desorption environment, oxygen production is substantially inhibited, but the hypothetical three-step mechanism is still found to control the desorption. Meanwhile, the primary effects of the steam on these mechanisms include the widening of the conversion extent associated with the diffusion/nucleation reaction, along with a higher energetic demand compared to the dry environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Chemical Reactions in the Processing of Mosi2 + Carbon Compacts

Hot-pressing of MoSi2 powders with carbon at high temperatures reduces the siliceous grain boundary phase in the resultant compact. The chemical reactions in this process were examined using the Knudsen cell technique. A 2.3 wt pct oxygen MoSi2 powder and a 0.59 wt pct oxygen MoSi2 powder, both with additions of 2 wt pct carbon, were examined. The reduction of the siliceous grain boundary phase was examined at 1350 K and the resultant P(SiO)/P(CO) ratios interpreted in terms of the SiO(g) and CO(g) isobars on the Si-C-O predominance diagram. The MoSi2 + carbon mixtures were then heated at the hot-pressing temperature of 2100 K. Large weight losses were observed and could be correlated with the formation of a low-melting eutectic and the formation and vaporization of SiC.

Jacobson, Nathan S.↗
DOE OSTI2025

Overcoming the conversion reaction limitation at three-phase interfaces using mixed conductors towards energy-dense solid-state Li–S batteries

Lithium–sulfur (Li–S) all-solid-state batteries (ASSBs) hold great promise for next-generation safe, durable and energy-dense battery technology. However, solid-state sulfur conversion reactions are kinetically sluggish and primarily constrained to the restricted three-phase boundary area of sulfur, carbon and solid electrolytes, making it challenging to achieve high sulfur utilization. Here, in this study, we develop and implement mixed ionic–electronic conductors (MIECs) in sulfur cathodes to replace conventional solid electrolytes and invoke conversion reactions at sulfur–MIEC interfaces in addition to traditional three-phase boundaries. Microscopic and tomographic analyses reveal the emergence of mixed-conducting domains embedded in sulfur at sulfur–MIEC boundaries, helping promote the thorough conversion of active sulfur into Li 2 S. Consequently, substantially improved active sulfur ratios (up to 87.3%) and conversion degrees (>94%) are achieved in Li–S ASSBs with high discharge capacity (>1,450 mAh g –1 ) and long cycle life (>1,000 cycles). The strategy is also applied to enhance the active material utilization of other conversion cathodes.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Effect of grain-boundary crystallization on the high-temperature strength of silicon nitride

Si3N4 specimens having the composition 88.7 wt pct Si3N4-4.9 wt pct SiO2-6.4 wt pct Y2O3 were sintered at 2140 C under 25 atm N2 for 1 h and then subjected to a 5 h anneal at 1500 C. Crystallization of an amorphous grain-boundary phase resulted in the formation of Y2Si2O7. The short-time 1370 C strength of this material was compared with that of material of the same composition having no annealing treatment. No change in strength was noted. This is attributed to the refractory nature of the yttrium-rich grain-boundary phase (apparently identical in both glassy and crystalline phases) and the subsequent domination of the failure process by common processing flaws.

Pierce, L. A.↗
NASA NTRS1984

Partial phase diagram for the system NH3-H2O - The water-rich region

Phase boundaries of the H2O-NH3 system for (NH3)/x/(H2O)/1-x/ have been determined with diamond-anvil cells for mixtures in two composition ranges: (1) for x in the range from 0 to 0.3, at pressures up to 4 GPa at 21 C, and (2) for x in the range from 0.46 to 0.50, at pressures up to 5 GPa from 150 to 400 K. Phases were identified visually with a microscope and polarized optics. The NH3.2(H2O) phase is strongly anisotropic with a much smaller refractive index than that of ice VII and cracks in two nonperpendicular networks. NH3.H2O has a refractive index closer to that of Ice VII and does not appear to form cracks. Both phases are colorless. Phase boundaries were determined on both increasing and decreasing pressures, and compositions of the ammonia ices were determined by estimating relative amounts of water and ammonia ices at known overall compositions. For low-ammonia compositions (x equal to or less than 0.15), the following assemblages succedd one another as pressure increases: liquid; liquid and Ice VI (at 1.0 + GPa); liquid and Ice VII (at 2.1 GPa); Ice VII and NH3.H2O (at 3.5 GPa). For x in the range from 0.15 to 0.30, the water ice and liquid fields are replaced by the NH3.2(H2O) and liquid field at pressures down to 1.0 GPa and lower.

Johnson, M. L.↗
DOE OSTI2025

Cation Disorder of ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ in Super‐Earth Mantles

Understanding the mineralogy of exoplanets is essential for unraveling their interior structures, dynamics, and evolution. For large super-Earths, the post-post spinel ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$, one of the major mantle phases, may undergo the order-disorder transition (ODT) at high temperatures. However, the ODT phase boundary of ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ has not been rigorously constrained. Additionally, fundamental thermodynamic properties of the disordered ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ remain poorly investigated. Here, we develop a unified machine learning potential (MLP) for ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ of ab initio accuracy under super-Earth mantle conditions. With the efficient MLP, we extensively calculate the free energy of post-post spinel ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ via the thermodynamic integration method. The results are used to constrain the ODT phase boundary. Furthermore, we report the P-V-T equation of state and Grüneisen parameters for post-post spinel ${\text{Mg}}_{\mathbf{2}}{\text{SiO}}_{\mathbf{4}}$ across various degrees of disorder. These thermodynamic properties are further applied to update the adiabatic thermal profiles and the mass-radius relation of super-Earths.

36 MATERIALS SCIENCE↗
DOE OSTI2024

JOINT APPOINTEE: Evolution of ferroelectric properties in SmxBi1-xFeO3 via automated Piezoresponse Force Microscopy across combinatorial spread libraries

Combinatorial spread libraries offer a innovative approach to explore the evolution of material properties over broad concentration, temperature, and growth parameter spaces. However, traditional limitation of this approach is the requirement for the read-out of functional properties across the library. Here we develop automated Piezoresponse Force Microscopy (PFM) for the exploration of combinatorial spread libraries and demonstrate its application in the SmxBi1-xFeO3 system with the ferroelectric-antiferroelectric morphotropic phase boundary. This approach relies on the synergy of the quantitative nature of PFM and the implementation of automated experiments that allow PFM-based sampling over macroscopic samples. The concentration dependence of pertinent ferroelectric parameters has been determined and used to develop the mathematical framework based on Ginzburg-Landau theory describing the evolution of these properties across the concentration space. We pose that a combination of automated scanning probe microscope and combinatorial spread library approach will emerge as an efficient research paradigm to close the characterization gap in the high-throughput materials discovery. We make the data sets open to the community and hope that this will stimulate other efforts to interpret and understand the physics of these systems.

Automated Microscopy, Combinatorial Library, Ferro↗
DOE OSTI2024

Interactions of laser-driven tin ejecta microjets over phase transition boundaries

Ejecta microjets offer an experimental methodology to study high-speed particle laden-flow interactions, as microjets consist of millions of particulates traveling at velocities of several kilometers per second and are easily generated by most common shock drives. Previous experiments on the OMEGA Extended Performance laser found that collisions between two counter-propagating laser-driven tin ejecta microjets varied as a function of drive pressure; jets generated near shock pressures of 10 GPa passed through each other without interacting, whereas jets generated at shock pressures of over 100 GPa interacted strongly, forming a cloud around the center interaction point. In this paper, we present a more systematic scan of tin ejecta microjet collisions over intermediate pressure regimes to identify how and at what shock pressure interaction behavior onsets. Radiographs of interacting microjets at five different laser drive energies qualitatively demonstrate that interaction behavior onsets slowly as a function of laser drive energy. Quantitative mass and density metrics from each radiograph provide trends on jet characteristics and collisional mass dispersion. It is observed that jetting mass, jet densities, and mass dispersion increase with increasing drive pressures and that the increased jet density at the higher drive energies may account for the increased mass dispersion. This work provides an important step in the understanding of tin ejecta microjet collisions and paves the way for future studies on the physics dominating high-speed particle-laden flow interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Self-consistent solution of the Frank–Bilby equation for interfaces containing disconnections

The quantized Frank–Bilby equation can be used to identify interfacial line defect array configurations which relax the misorientation and/or misfit of a coherent crystalline interface. These line defect arrays may be comprised of dislocations and/or disconnections, which are interfacial steps with dislocation character. When an interface contains disconnections, solution of the quantized Frank–Bilby equation is complicated by the fact that the habit plane orientation is not known in advance because it depends on the unknown spacing of the disconnection array. We present a root-finding-based method for addressing this issue, enabling a self-consistent solution for arbitrary defect content. Our method has been implemented in an open-source code which enumerates all possible solutions given a list of candidate line defects. Two cases are presented employing the code: a misoriented FCC twin boundary and an FCC/BCC phase boundary with the Nishiyama-Wasserman orientation relationship. Both cases exhibit more than 10,000 solutions to the Frank–Bilby equation, with several hundred solutions categorized as ‘‘low energy’’ and thus plausible configurations for the actual interface. The resulting set of solutions can be utilized to predict and understand the properties of a given interface.

42 ENGINEERING↗
NASA NTRS2004

Thermo-Mechanical Properties of Super Sylramic SiC Fibers

Ceramic matrix composites (CMC) reinforced by Sic fibers, such as SiC/SiC, are targeted for application in hot-section components of advanced engines for aerospace propulsion and for electrical power generation. Two Super Sylramic Sic fiber types recently developed at NASA using the Sylramic fiber from COI Ceramics are candidates fof providing these components with improved thermal capability and improved performance. This paper reports on the state-of-the-art ability of these new fiber types to meet the key fiber requirements of these applications: high strength, high creep-rupture resistance, high environmental resistance, and high thermal conductivity. For example, creep-rupture tests performed at from 1350 to 1500 C under various environments to simulate CMC fabrication and service conditions show creep resistance in air improved -20 and -7 times in comparison to current Sylramic and Sylramic-iBN fiber types, respectively. This in turn resulted in an increase in fiber rupture life by up to two orders of magnitude. TEM and AES microscopic observations are presented to indicate that these improvements can be correlated with the replacement of weak grain boundary phases with stronger phases that hinder grain boundary sliding more effectively. SiC/SiC composite results are also provided to show the advantages of the Super Sylramic fiber types both for CMC fabrication and high temperature application.

Yun, H. M.↗
NASA NTRS1977

Redetermination of the Fe-rich portion of the Fe-Ni-Co phase diagram

The iron rich portion of the Fe-Ni-Co ternary diagram was determined at four temperatures. The phase boundaries and tie-lines of the (alpha + gamma) phase field were measured by analyzing the alpha and gamma phases with an electron microprobe. Grain boundary allotrimorphs of the alpha phase were observed in the polished and etched sections of samples which were step cooled from the gamma phase into the (alpha + gamma) region. Widmanstaetten-type microstructures composed of gamma-precipitates were observed in samples which were directly heated from room temperature into the (alpha + gamma) region.

Widge, S.↗
DOE OSTI2025

Thermodynamic phase transitions of nematic order in magnetic helices

A nematic phase lacks translation order but has orientational order. Nematic phases have been discovered in a variety of systems, including liquid crystals, correlated materials, and superconductors. Here, we report on a magnetic nematic phase, where the basis components are composed of magnetic helices. We directly probed the order parameters associated with the magnetic helices using resonant soft x-ray scattering and find two distinct nematic phases with complex spatiotemporal signatures. Using x-ray correlation spectroscopy, we find that near the phase boundary between the two nematic phases, fluctuations coexist on multiple disparate timescales. Our micromagnetic simulations and density functional theory calculations show that the fluctuations occur concomitantly with a reorientation of the magnetic helices, indicating spontaneous symmetry breaking and the emergence of additional degrees of freedom. Our results provide a framework for characterizing exotic phases that can be extended to a broad class of physical systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Shifting and tilting towards enhanced piezoelectricity in high-temperature ceramics: an average structure study of (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 through X-ray and neutron diffraction

A comprehensive report is provided of the average structure of a high Curie temperature ferroelectric ceramic, (1 − x)BiFe 2/8 Ti 3/8 Mg 3/8 O 3 –xPbTiO 3 (BFTM–xPT) when x = 0.25–0.375 at room temperature. Both neutron and synchrotron X-ray powder diffraction data were collected and combined Rietveld refinements were completed. These data revealed that, of the compositions studied, BFTM–xPT crystallizes as mixed phase material. At x = 0.25–0.275, the average structure of each phase is best described by space groups R3c and Cc. At 0.30 ≥ x ≥ 0.35, a morphotropic phase boundary is present and is best modelled by space groups P4mm and Cc, where space group Cc is the dominant phase. As the concentration of PbTiO 3 increases, the amount of octahedral tilting decreases and x = 0.375 exhibits a loss of octahedral tilting and crystallizes in space groups P4mm and Cm. In conclusion, an updated phase diagram at room temperature of this novel system is given and structural intricacies responsible for its piezoelectric properties are revealed.

high Curie temperature↗
DOE OSTI2026

Phase Synergy Enables Low‐Power Ferroelectric Switching in HfO 2 Epitaxial Films

HfO 2 -based ferroelectric materials have emerged as leading candidates for next-generation non-volatile memory technologies, owing to their nanoscale robust ferroelectricity and complementary metal–oxide–semiconductor (CMOS) compatibility. However, challenges and debates persist in advancing and comprehensively understanding their ferroelectric behavior. In particular, conventional approaches typically regard non-ferroelectric phases as detrimental and primarily focus on suppressing their formation, yet overlooking their potentially synergistic contributions—particularly those of the tetragonal (T) phase. Here, we unambiguously clarify the beneficial role of the T-phase and introduce a phase-boundary engineering strategy that deliberately harnesses it to enhance ferroelectricity in HfO 2 films. By stabilizing optimal coherent boundaries between ferroelectric orthorhombic (O) and T phases in epitaxial La-doped HfO 2 films, we achieve significant improvements in ferroelectric properties—doubling the remanent polarization (P r ∼ 30 µC/cm 2 ) and substantially reducing the coercive field (E c ∼ 3 MV/cm) by 30% compared to low-La doped samples without such boundaries. Atomic-scale electron microscopy reveals the structural nature of the atomically sharp, coherent O–T boundaries. Combined with deep-learning enhanced molecular dynamics simulations, our results unravel that these boundaries facilitate intermediate polarization states that lower the switching energy barrier. Consequently, phase coexistence shifts from an inherent drawback to a tunable design element, offering a broadly applicable route to ultra-low-power HfO 2 -based nanoelectronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Electrical control of topological 3Q state in intercalated van der Waals antiferromagnet Co x -TaS 2

Van der Waals (vdW) magnets have opened a new avenue of opportunities encompassing various interesting phases. Co 1/3 TaS 2 –an intercalated metallic vdW antiferromagnet–is one of the latest additions to this growing list of materials due to its unique topologically nontrivial triple-Q (3Q) ground state. This 3Q tetrahedral structure, which critically depends on the Co content, yields the highest-density Skyrmion lattice with scalar spin chirality, resulting in a noticeable anomalous Hall effect. In this work, we demonstrate control of this topological phase via ionic gating. Using four Co x TaS 2 devices with different Co compositions, we show that ionic gating can cover the entire 3Q topological phase and reveal the nature of the thermodynamically inaccessible phase space. Another striking finding in our data is the existence of an adiabatic discontinuity in the phase boundary between the 3Q and 1Q phases. Our work constitutes one of the first examples of electrical control of scalar spin chirality using an antiferromagnetic metal.

Magnetic properties and materials↗
NASA NTRS1982

Theoretical Model of the Effect of Crack Tip Blunting on the Ultimate Tensile Strength of Welds in 2219-T87 Aluminum

A theoretical model representing blunting of a crack tip radius through diffusion of vacancies is presented. The model serves as the basis for a computer program which calculates changes, due to successive weld heat passes, in the ultimate tensile strength of 2219-T81 aluminum. In order for the model to yield changes of the same order in the ultimate tensile strength as that observed experimentally, a crack tip radius of the order of .001 microns is required. Such sharp cracks could arise in the fusion zone of a weld from shrinkage cavities or decohered phase boundaries between dendrites and the eutectic phase, or, possibly, from plastic deformation due to thermal stresses encountered during the welding process. Microstructural observations up to X2000 (resolution of about .1 micron) did not, in the fusion zone, show structural details which changed significantly under the influence of a heat pass, with the exception of possible small changes in the configuration of the interdendritic eutectic and in porosity build-up in the remelt zone.

Beil, R. J.↗
NASA NTRS1991

Nonequilibrium Phase Chemistry in High Temperature Structure Alloys

Titanium and nickel aluminides of nonequilibrium microstructures and in thin gauge thickness were identified, characterized and produced for potential high temperature applications. A high rate sputter deposition technique for rapid surveillance of the microstructures and nonequilibrium phase is demonstrated. Alloys with specific compositions were synthesized with extended solid solutions, stable dispersoids, and specific phase boundaries associated with different heat treatments. Phase stability and mechanical behavior of these nonequilibrium alloys were investigated and compared.

Wang, R.↗