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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Channel formation in Pb-Sn, Pb-Sb, and Pb-Sn-Sb alloy ingots and comparison with the system NH4Cl-H2O

The formation of segregation channels during the unidirectional solidification of base chilled ingots has been studied as a function of composition in binary Pb-Sn and Pb-Sb and ternary Pb-Sn-Sb alloys. The patterns of channel distribution were characterized in the binary and ternary systems and are described as functions of temperature gradients, growth rates, dendrite spacings, and interdendritic permeabilities. Channels appear to nucleate at random across a dendritic front and subsequently to interact as they propagate, decreasing in density across the front. Assuming that the interdendritic spacing is the characteristic distance for a liquid perturbation, yields critical effective Rayleigh numbers which lie within a factor of x 40 for both metallic and aqueous systems. This correlation is close, considering the sensitivity to any assumed dimension and the range of material properties involved, and is taken to support a model for channel nucleation occurring close to the dendritic growth front.

Hellawell, A.↗
NASA NTRS1954

Vapor pressures and calculated heats of vaporization of concentrated nitric acid solutions in the composition range 71 to 89 percent nitrogen dioxide, 1 to 10 percent water, and in the temperature range 10 to 60 degrees C

Total vapor pressures were measured for 16 acid mixtures of the ternary system nitric acid, nitrogen dioxide, and water within the temperature range 10 degrees to 60 degrees Celsius, and with the composition range 71 to 89 weight percent nitric acid, 7 to 20 weight percent nitrogen dioxide, and 1 to 10 weight percent water. Heats of vaporization were calculated from the vapor pressure measurements for each sample for the temperatures 25, 40, and 60 degrees Celsius. The ullage of the apparatus used for the measurements was 0.46. Ternary diagrams showing isobars as a function of composition of the system were constructed from experimental and interpolated data for the temperatures 25, 40, 45, and 60 degrees C and are presented herein.

Mckeown, A B↗
NASA NTRS1972

Thermodynamic models in cosmochemical systems.

Generalized computer methods are developed for inferring details of the formation of cosmochemical systems. Compositions of ideal gas mixtures existing in equilibrium with multicomponent solid and liquid phases are calculated. A comparison of computed results with experimental data is made for the ternary system MgO-FeO-SiO2. While the ideal-solution approximation is shown to be inaccurate in dealing with the silicate melts, the stable phases and compositions can be accurately calculated in a system where there are only solids and gas. A model system containing the elements H, O, Si, Mg, S, C, Cl, and F is investigated over a range of compositions involving the gas and ten solid phases, to show the power of the technique in dealing with complex gas-solid equilibria. Systems close to cosmic composition are next considered, both with and without iron.

Griffiths, P. R.↗
NASA NTRS1983

Investigations on the system boron-carbon silicon

The above elements form with each other binary compounds which are very interesting from the point of view of their structure and their chemistry and which are important for technology. The present investigation is concerned with the three-component system and the behavior of the binary compounds occurring in it. Investigations employing various techniques, such as X-ray, chemical analysis, microscopy and fusion experiments showed that no ternary phase exists within the boundary of the ternary system. There is no compound with a higher abrasion capacity than boron carbide. The probable phase field divisions at two isothermic intersections and the fusion isotherms are indicated.

Kieffer, R.↗
NASA NTRS1977

Phase relations in the Fe-Ni-Cr-S system and the sulfidation of an austenitic stainless steel

The stability fields of various sulfide phases that form on Fe-Cr, Fe-Ni, Ni-Cr and Fe-Cr-Ni alloys were developed as a function of temperature and the partial pressure of sulfur. The calculated stability fields in the ternary system were displayed on plots of log P sub S sub 2 versus the conjugate extensive variable which provides a better framework for following the sulfidation of Fe-Cr-Ni alloys at high temperatures. Experimental and estimated thermodynamic data were used in developing the sulfur potential diagrams. Current models and correlations were employed to estimate the unknown thermodynamic behavior of solid solutions of sulfides and to supplement the incomplete phase diagram data of geophysical literature. These constructed stability field diagrams were in excellent agreement with the sulfide phases and compositions determined during a sulfidation experiment.

Jacob, K. T.↗
DOE OSTI2022

Vapor–liquid equilibrium estimation of n-alkane/nitrogen mixtures using neural networks

Understanding fluid phase behavior, like VLE, in high P&T conditions is crucial for developing high-fidelity simulations of chemically reacting flows in liquid-fueled combustion systems and also forms an integral part of the design-modeling of the control processes in chemical industries. Two data-driven models have been proposed here in this study, each of which was competent in estimating VLE for the Type III binary systems of C 10 /N 2 and C 12 /N 2 , at pressures ranging up to 50–60 MPa. Both models showed better performance in predicting equilibrium pressure as compared to VLE modeled using PR-EOS. A modified model has also been proposed, capable of estimating the full phase envelope for the binary systems of C 10 /N 2 and C 12 /N 2 across a wide range of temperatures, and thus exhibit the mixture critical pressure at the concerned temperature. The diverse applicability of the proposed network architecture was further exhibited while estimating the VLE of a ternary system of C 1 /C 10 /N 2 .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Thermodynamic modeling of KCl-PrCl 3 and KCl-LiCl-PrCl 3 systems

Molten salt electrolysis can recover the actinides from spent nuclear fuels, and it involves a eutectic LiCl-KCl in molten form as an electrolyte. During reprocessing, the concentration of fission products such as La, Nd, Pr, etc., increases and affects the recovery efficiency of the electrolyte. In this work, thermodynamic modeling of KCl-PrCl 3 and KCl-LiCl-PrCl 3 systems was carried out using the CALPHAD (Calculation of Phase Diagrams) approach for the first time. The thermodynamic functions for the pure salts were taken from the SGTE (Scientific Group Thermodata Europe) Substances (SSUB) database. The experimental thermochemical and phase equilibria data available in the literature were used as input for the assessment of KCl-PrCl 3 and KCl-LiCl-PrCl 3 systems. The model parameters for the KCl-LiCl system were adjusted to include the new Gibbs energy descriptions for the pure salts. In addition, the sublattice model for the liquid phase in the LiCl-PrCl 3 system was modified and reassessed to ensure the model compatibility for higher-order extrapolation. There is a good agreement between the experimental and calculated thermochemical and phase diagram data for all the optimized constituent binaries and the ternary system. Furthermore, this work will be beneficial for determining the solubility limit of PrCl 3 in molten LiCl-KCl electrolytes and their thermodynamic properties for improving the efficiency of the pyrochemical process.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Investigation of porous polydimethylsiloxane structures with tunable properties induced by the phase separation technique

This article reports the fabrication and characterization of porous polydimethylsiloxane (PDMS) structures developed by the solvent evaporationinduced phase separation technique. Here, ternary systems containing water/ tetrahydrofuran (THF)/PDMS with various concentrations are produced to form a stable solution. The porous PDMS structures are formed by removing the solvent (THF) and nonsolvent (water) phases during the stepping heat treatment procedure. The analytical ternary phase diagram is constructed based on the thermodynamic equilibrium state in the polymer solution to explain the stable/unstable formulations and the possible composition change path. The results show that the isolated pores with the adjustable pore size ranging from 330 to 1900 μm are obtained by tuning the water to the THF ratio. The mechanical properties of the porous PDMS structures are determined by conducting the tensile tests on the prepared dog bone-shaped specimens. A wide range of elastic modulus ranging between 0.49 and 1.05 MPa was achieved without affecting the density of the porous sample by adjusting the solvent and non-solvent content in the solution. It is shown that the flexibility of the porous structures can be improved by reducing the ratio of water to THF and decreasing the PDMS content. The porosity measurements reveal that the PDMS concentration is the major phase controlling the porosity of the structure, while the effect of water/THF is negligible.

42 ENGINEERING↗
NASA NTRS1994

Heterogeneous Reactions of ClONO2, HCl, and HOCl on Liquid Sulfuric Acid Surfaces

The heterogeneous reactions of ClONO2 + H2O yields HNO3 + HOCl (1), ClONO2 + HCl yields C12 + HNO3 (2), and HOCl + HCl yields Cl2 + H2O (3) on liquid sulfuric acid surfaces have been studied using a fast flow reactor coupled to a quadrupole mass spectrometer. The main objectives of the study are to investigate: (a) the temperature dependence of these reactions at a fixed H2O partial pressure typical of the lower stratosphere (that is, by changing temperature at a constant water partial pressure, the H2SO4 content of the surfaces is also changed), (b) the relative importance or competition between reactions 1 and 2, and (c) the effect of HNO3 on the reaction probabilities due to the formation of a H2SO4/HNO3/H2O ternary system. The measurements show that all the reactions depend markedly on temperature at a fixed H2O partial pressure: they proceed efficiently at temperatures near 200 K and much slower at temperatures near 220 K. The reaction probability (gamma(sub 1)) for ClONO2 hydrolysis approaches 0.01 at temperatures below 200 K, whereas the values for gamma(sub 2) and gamma(sub 3) are on the order of a few tenths at 200 K. Although detailed mechanisms for these reactions are still unknown, the present data indicate that the competition between ClONO2 hydrolysis and ClONO2 reaction with HCl may depend on temperature (or H2SO4 Wt %): in the presence of gaseous HCl at stratospheric concentrations, reaction 2 is dominant at lower temperatures (less than 200 K), but reaction 1 becomes important at temperatures above 210 K. Furthermore, reaction probability measurements performed on the H2SO4/HNO3/ H2O ternary solutions do not exhibit noticeable deviation from those performed on the H2SO4/H2O binary system, suggesting little effect of HNO3 in sulfate aerosols on the ClONO2 and HOCl reactions with HCl. The results reveal that significant reductions in the chlorine-containing reservoir species (such as ClONO2 and HCl) can take place on stratospheric sulfate aerosols at high latitudes in winter and early spring, even at temperatures too warm for Polar Stratospheric Clouds (PSCs) to form or in regions where nucleation of PSCs is sparse. This is particularly true under elevated sulfuric acid loading, such as that after the eruption of Mt. Pinatubo. Comparisons between our results and those presently available have also been made.

Zhang, Renyi↗
NASA NTRS1953

Survey of Portions of the Chromium-Cobalt-Nickel-Molybdenum Quaternary System at 1,200 Degrees C

A survey was made of portions of the chromium-cobalt-nickel-molybdenum quaternary system at 1,200 degrees c by means of microscopic and x-ray diffraction studies. Since the face-centered cubic (alpha) solid solutions form the matrix of almost all practically useful high-temperature alloys, the solid solubility limits of the quaternary alpha phase were determined up to 20 percent molybdenum. The component cobalt-nickel-molybdenum, chromium-cobalt-molybdenum, and chromium-nickel-molybdenum ternary systems were also studied. The survey of these systems was confined to the determination of the boundaries of the face-centered cubic (alpha) solid solutions and of the phases coexisting with alpha at 1,200 degrees c.

Rideout, Sheldon Paul↗
DOE OSTI2023

Vapor liquid equilibrium of pure and aqueous Methyl diethanolamine (MDEA), 2-Dimethylmonoethanolamine (DMMEA), N-Methylmonoethanolamine (MMEA) and 1-(2-Aminoethyl)piperazine (AEP): Experimental results and modeling

This work presents new vapor-liquid data for the pure components 2-dimethylmonoethanolamine (DMMEA) and N-methylethanolamine (MMEA) and for the binary systems of aqueous methyldiethanolamine (MDEA), DMMEA, MMEA, and 1-(2-aminoethyl)piperazine (AEP). New Antoine models are developed for the pure component systems, and new and improved NRTL models for the binary systems. In the model development, together with new data from this work, all available data on VLE, excess heat of mixing, H E , freezing point depression, and specific heat were gathered, evaluated and used selectively for parameter optimization. Emphasis has been put on a best possible representation of amine volatility to enable reasonable predictions of amine emissions from absorption plants and to form a basis for subsequent models of ternary systems with CO 2 . In conclusion, model predictions are compared with experimental results and other models, source by source, and the overall results are satisfactory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Thermodynamic evaluation and modeling of the CeF 3 -LaF 3 -LiF-NaF system

The thermodynamic properties of the LiF-NaF-CeF 3 -LaF 3 pseudo-quaternary system have been evaluated, and models for the relevant phases have been revised or newly developed. The solid solubility of NaF in LaF 3 and CeF 3 was described in the model based on reported phase-equilibria observations and results from density functional theory calculations. The Gibbs energy functions for the NaCeF 4 and NaLaF 4 phases have been updated with recently reported thermochemical measurements. The Gibbs energy functions and model relations for the LiF-NaF-LaF 3 and LiF-NaF-CeF 3 pseudo-ternary systems were successfully optimized based on thermochemical properties and phase equilibria observations.

CALPHAD↗
DOE OSTI2022

Ultra-rapid, physics-based development pathway for reactor-relevant RF antenna materials

This paper presents a rapid, atomistically-informed, experimental development pathway for fusion reactor-relevant radio frequency (RF) antenna materials in the Cu-Cr-(Nb,Al,Zr) composition system, with the goal of improving upon GRCop-84. RF antennas in a tokamak fusion reactor will face a unique set of challenges as both structural and functional materials. The desired material must simultaneously achieve and maintain high electrical conductivity, high strength, high thermal conductivity, resist high temperatures, possess low nuclear activation, and incur low damage due to neutron bombardment. The GRCop-84 alloy serves as a starting point for iterative improvement, with the desire to reduce or eliminate Nb from the material to minimize nuclear activation. The rapid development pathway makes use of a multi-target combinatorial thick film sputtering process to produce full ternary phase diagrams on a Si wafer substrate. Transient grating spectroscopy (TGS), a laser-ultrasonic method, will determine spatially-varying thermo-elastic properties, while four terminal electrical conductivity measurements will map out the best per- forming regions of the sample for in-depth study at larger length scales. High energy proton and self-ion irradiation emulates the effects of neutron damage on the thermal/electric properties. With rapid turnaround time (∼days) in terms of mapping radiation damage-induced material property changes in the full ternary system, these techniques allow rapid iteration towards an optimal material, testing hundreds of nearby compositions in the time it took to test one. Focused testing of larger, single composition samples (produced in an arc furnace or by laser sintering) provides data on structural and high power RF properties, and validates our thick-film based workflow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Ta–Zr carbides: Synthesis advances via carbothermal reduction and defect evolution observed through transmission electron microscopy ion irradiation

The thermodynamic stability of six distinct compositions within the Zr—Ta—C ternary system is investigated in this study, marking the first report of their synthesis through carbothermic reduction in vacuum. A prolonged annealing process at 2200°C enabled high densification and phase equilibrium. Detailed phase identification and microstructural characterization through microscopy and X-ray diffraction techniques revealed clear compositional trends and stable phase formations. Two compositions ((Ta 0.2 Zr 0.8 )C 0.6 and (Ta 0.5 Zr 0.5 )C 1 ) were selected for ion irradiation experiments using 200 keV Kr + at 600°C—representing the first-ever irradiation study on the Zr—Ta—C system. The findings indicated defect accumulation and nanoscale cavity formation without any evidence of amorphization, highlighting the system's structural stability under irradiation. Together, the synthesis and irradiation results provide a basis for further investigation of the system and suggest its relevance for applications under extreme environments.

36 MATERIALS SCIENCE↗
NASA NTRS2001

The Role of Convection and Growth Competition in Phase Selection in Microgravity: Controlled Convection in the Containerless Processing of Steel Alloys

Containerless processing using electromagnetic levitation (EML) is a powerful technique in the investigation of reactive molten metal systems. On ground, the power required to overcome the weight of the sample is sufficient to cause significant heating and induce substantial melt convection. In microgravity, the heating and positioning fields may be decoupled and the field strength may be varied to achieve the desired level of convection within the limits set by the geometry of the levitation coil and the sample size. From high-speed digital images of the double recalescence behavior of Fe-Cr-Ni alloys in ground-based testing and in reduced-gravity aboard the NASA KC-135 parabolic aircraft, we have shown that phase selection can be predicted based on a growth competition model. An important parameter in this model is the delay time between primary nucleation and subsequent nucleation of the stable solid within the liquid/metastable solid array. This delay time is a strong function of composition and a weak function of the undercooling of the melt below the metastable liquidus. From the results obtained during the first Microgravity Sciences Laboratory (MSL-1) mission, we also know that convection may significantly influence the delay time, especially at low undercoolings. Currently, it is unclear what mechanism controls the formation of a heterogeneous site that allows nucleation of the austenitic phase on the pre-existing ferrite skeleton. By examining the behavior of the delay time under different convective conditions, we hypothesize that we can differentiate between several of these mechanisms to gain an understanding of how to control microstructural. evolution. We will anchor these predictions by examining samples quenched at different times following primary recalescence in microgravity. A second important parameter in the growth competition model is the identification of the growth rate of the stable phase into the semi-solid array that formed during primary recalescence. Current dendritic growth theory is inadequate in predicting solidification behavior under these conditions as metallographic analyses show that stable phase growth proceeds along the interface between the metastable solid and residual liquid. Since growth velocity is independent of the initial undercooling relative to the metastable liquidus, we hypothesize that purely thermal effects can be separated from other important growth model parameters by careful selection of the liquid composition in a ternary system.

Matson, D. M.↗
DOE OSTI2025

Structural stability, elemental ordering, and transport properties of layered ScTaN 2

Ternary transition metal (TM) nitrides have gained significant attention in thin film research due to their promising properties for a broad range of applications. Particularly, some of the ternary TM nitrides have been predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Unfortunately, synthesis of TM ternary nitride films by physical vapor deposition often favors disordered 3D structures rather than the predicted 2D-like layered structure. In this study, we investigate the structural interplay in the Sc-Ta-N ternary system using a combinatorial approach. Combinatorial libraries S⁢c 𝑥 ⁢T⁢a 1−𝑥 ⁢N are synthesized following a two-step method: First, deposit film precursors by cosputtering and then process the resulting 3D-structured samples with rapid thermal annealing. Synchrotron grazing-incidence wide-angle x-ray scattering on films annealed at 1200 ⁢°⁢C for 20 min leads to the nucleation of ScTaN 2 layered structure (𝑃⁢6 3 /𝑚⁢𝑚⁢𝑐) near stoichiometry. We find that the layered structure can accommodate large off-stoichiometry in the Ta-rich region (𝑥 < 0.5), facilitated by the alloying with quasi-isostructural Ta 5 ⁢N 6 compound that exists on a composition tie line at 𝑥 = 0. While focusing on ScTaN 2 , we estimate the long-range order parameter in near-stoichiometric films to be 0.86, corresponding to a fraction of Sc/Ta antisites of 7%. Transport measurements on ScTaN 2 reveal a nearly temperature-independent high carrier density (10 21 c⁢m −3 ), suggesting a heavily doped semiconductor or semimetallic character, consistent with a small positive Seebeck coefficient of +19 µV/K. The carrier mobility at 2 K is relatively small (9.5c⁢m 2 V −1 s −1 ) and the residual-resistivity ratio is minor, suggesting that electrical conduction is dominated by defects or disorder. Measured magnetoresistance suggests possible weak antilocalization at 2 K. This paper highlights the interplay between ScTaN 2 and Ta 5 ⁢N 6 crystal structures in stabilizing layered materials, emphasizes the importance of cation order/disorder for potential tunable alloys, and suggests that ScTaN 2 is a promising platform for exploring electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Superhard Materials: Advances in the Search and Synthesis of New Materials

Materials with superior hardness can be categorized as ultrahard (Vickers hardness, H v ≥ 80 GPa) and superhard (H v ≥ 40 GPa). These materials are commonly used as cutting tools and abrasives in the machining and manufacturing industries. With its extreme hardness, diamond is the best known and most used ultrahard material for industrial applications. However, it is ineffective at cutting and drilling ferrous alloys due to diamond's high reactivity with iron and poor thermal stability in air. Additionally, the synthesis of diamond requires both high pressure (HP) and high temperature, making it an expensive process. These limitations have driven the search for alternative superhard materials that are capable of cutting steels and other materials at lower costs. This article reviews the concept of hardness and summarizes advancements in the synthesis and mechanical properties of hard materials. It begins with a review of methods to measure hardness, adding HP diffraction methods to more conventional hardness measurements. It then considers new ultrahard materials that exist within the B–C–N ternary system, with hardness approaching diamond but improved chemical stability. Finally, it surveys superhard nitrides, oxides, and borides as potential alternative materials, focusing on transition metal boride systems where the synthesis can be readily achieved at ambient pressure and scaled for industrial applications. We hope that this article serves as an overview of hard materials and guide for the comparison of data reported in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Clathrate XI K 58 Zn 122 Sb 207 : A New Branch on the Clathrate Family Tree

Abstract The compositional screening of K‐Zn‐Sb ternary system aided by machine learning, rapid exploratory synthesis using KH salt‐like precursor and in situ powder X‐ray diffraction yielded a novel clathrate type XI K 58 Zn 122 Sb 207 . This clathrate consists of a 3D Zn‐Sb framework hosting K + ions inside polyhedral cages, some of which are reminiscent of known clathrate types while others are unique to this structure type. The complex non‐centrosymmetric structure in the tetragonal space group was solved by means of single crystal X‐ray diffraction as a 6‐component twin due to pseudocubic symmetry and further confirmed by high‐resolution synchrotron powder X‐ray diffraction and state‐of‐the‐art scanning transmission electron microscopy. The electron‐precise composition of this clathrate yields narrow‐gap p ‐type semiconductor with extraordinarily low thermal conductivity due to displacement or “rattling” of K cations inside oversized cages and as well as to twinning, stacking faults and antiphase boundary defects.

Cox, Tori↗