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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 19 records

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NASA NTRS1987

Phase equilibria and liquid phase epitaxy growth of PbSnSeTe lattice matched to PbSe

The necessary phase diagram data for growing lattice-matched layers of PbSnSeTe on PbSe are presented. Solid compounds of Pb(1-x)Sn(x)Se(1-y)Te(y) lattice-matched to PbSe were grown from liquid melts consisting of (Pb/1-x/Sn/x/)(1-z)(Se/1-y/Te/y/)(z); phase equilibria data were determined together with liquidus data for values of x(liquid) from 0 to 40 percent and y(liquid) from 0 to 40 percent for temperatures between 450 and 540 C. It was found that relatively large amounts of Te must be added to the melt to achieve lattice matching because of its low segregation coefficient relative to Se. A significant lattice-pulling effect was discovered for the 5-percent Sn case, and a similar effect is expected for the 10- and 20-percent Sn cases.

Mccann, Patrick J.↗

DOE OSTI2026

From molecular to macroscopic: predicting liquid–liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood–Buff theory

Macroscopic phase equilibria between solutions define the functionality of many biological and industrial processes, yet they are challenging to predict due to the inherent complexity of liquids containing large molecules. This work introduces an approach for the purely predictive calculation of such phase equilibria in temperature-composition space from molecular dynamics (MD) simulations at one temperature in the single-phase region. We use an approach developed previously to obtain the entropic and enthalpic contributions to the free energy of mixing from the atomic-scale information given by MD simulations via Kirkwood–Buff theory. This allows us to accurately estimate the free energy of mixing as a function of temperature, and thus obtain liquid–liquid phase equilibria, including liquid–liquid critical points, associated binodal and spinodal lines, and composition fluctuations across a region of temperature and composition. Results for binary malonamide–alkane systems are validated by comparison to a direct experimental probe of the fluctuations: the small angle X-ray scattering intensity near zero wavenumber. The MDKB → Phase method demonstrated here provides a significant improvement in predicting liquid–liquid equilibria and free energy as a function of temperature for our systems of interest compared to conventional thermodynamic models. The accurate performance of this purely predictive approach lies in its preservation of atomistic details when determining thermodynamic properties. Furthermore, its inherent extensibility to multi-component systems will likely make the MDKB → Phase approach a valuable general tool for connecting molecular interactions to macroscopic phase equilibria and for the computational screening of materials for targeted thermodynamic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2022

Low-Pressure and Low-Temperature Phase Equilibria Applied to Pluto’s Lower Atmosphere

While phase equilibria at conditions on Pluto's surface have been studied, the fate of the equilibria in the lower atmosphere as the altitude increases has not. In this study, the gravitational effect is included in the thermodynamic modeling so that not only the deposition point can be located, but also the vertical pressure and density profiles below the deposition point can be determined along with the corresponding compositional profiles in the equilibrium phases. The non-ideality of vapour-solid phase equilibria at low pressures and temperatures is also discussed for Pluto's applications to allow for more accurate calculations if a conventional method such as modified Raoult's law is used.

Sugata P Tan↗

DOE OSTI2025

A critical analysis of U-Pu-Zr phase transitions using calorimetric, microstructural, and phase equilibria data

Metallic fuels consisting primarily of uranium, plutonium, and zirconium (U-Pu-Zr) are a leading material candidate for fast-spectrum nuclear reactors. Early demonstration programs proved the principle of safe and efficient fast reactor operation, however there is still considerable uncertainty regarding the phase equilibria and microstructural evolution across the ternary composition space. Quantitative phase formation and identification measurements are scarce and often incomplete, with studies reporting either phase transition temperatures or phase identification data, but not both from the same specimens. In this study, we critically compared experimental and calculated phase transition data and correlated with the microstructure and phase characterization data of as-cast and annealed U-Pu-Zr alloys. Differential scanning calorimetry (DSC) was used to measure phase transitions in the subsolidus regions (723−948 K) of three ternary U-Pu-Zr alloys with similar plutonium concentrations but various U/Zr ratios. Due to sluggish kinetics and narrow ranges of phase stability, complex peaks required the use of a Frazier-Suzuki peak fitting algorithm to deconvolute and calculate transition peak temperatures and enthalpies. We also identified trends of phase transition behavior by critically comparing our DSC data with previous phase transition measurements as well as historical and calculated phase equilibrium diagrams. In conclusion, this provides a critical approach for benchmarking and assessing the quality of new U-Pu-Zr phase equilibria data prior to its incorporation into nuclear material databases.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1976

Effects of gravity reduction on phase equilibria. Part 2: Binary two-phase solids

Phase diagrams for two-phase solids and eutectic, monotectic, peritectic, and syntectic reactions in low gravity applications to processes and products are considered.

Larson, D. J., Jr.↗

NASA NTRS1977

Phase equilibria and crystal chemistry of rubidium niobates and rubidium tantalates

The phase equilibria relations and crystal chemistry of portions of the Rb2O-Nb2O5 and Rb2O-Ta2O5 systems were investigated for structures potentially useful as ionic conductors. A hexagonal tungsten bronze-type (HTB) structure was found in both systems as well as three hexagonal phases with mixed HTB-pyrochlore type structures. Ion exchange experiments between various alkali ions are described for several phases. Unit cell dimensions and X-ray diffraction powder patterns are reported.

Minor, D. B.↗

NASA NTRS1981

Planetary phase equilibria - Application to formation of earth, Venus and Mercury

Calculations of phase equilibria in a solar mixture with variable hydrogen abundance show that the major element chemical composition of the earth and Venus can be simply explained by their formation in equilibrium at 800 and 1000 K, respectively, at a pressure of 0.001 atm, provided that there is an iron loss from the region of proto-Venus relative to the solar nebula. The calculated mineralogical chemical compositions of the two planets are in excellent agreement with the available chemical and physical data. Phase equilibrium calculations at 1500 K and 0.001 atm show that nearly 96% of the silicates and 81% of metal must have been lost from the region of proto-Mercury.

Saxena, S. K.↗

DOE OSTI2025

Phase equilibria and microstructure evolution in the Ni-rich region of binary Ni-Ce and ternary Ni-Ce-X (X=Al, Nb, Cr, Ti) systems at 900 °C

The equilibrium compositions of all phases in the Ni-rich region of binary Ni-Ce and ternary Ni-Ce-X (X=Al, Nb, Cr, Ti) systems at 900 °C were determined experimentally through isothermal annealing for up to 500 h and compared with currently available computational thermodynamic descriptions. Additionally, the study examined how adding a third element to the binary system affects the microstructure by analyzing changes in the volume fraction of the intermetallic phase in the eutectic region. It was observed that Nb and Ti addition lowered the intermetallic fraction in the eutectic region while Al and Cr addition did the opposite. The fraction of intermetallic phase in the eutectic region is very important because it contributes to extreme brittleness of these alloys. Also, Al, Nb and Ti addition promoted different precipitates upon annealing when added in sufficient amounts. The collected data on composition and phase equilibria provides crucial information for improving the thermodynamic assessments of the binary and ternary alloy systems.

energy dispersive spectrometry↗

NASA NTRS1972

Phase equilibria in fluid mixtures at high pressures: The He-CH4 system

An experimental study of phase equilibria in the He-CH4 system was carried out over the temperature range 95 to 290 K and at pressures to 10,000 atm. The experimental results consist of equilibrium phase composition for twenty-eight isotherms in the region of coexistence of two fluid phases, together with the pressure-temperature trace of the three-phase boundary at which a CH4-rich solid phase is in equilibrium with the two fluid phases. The system exhibits a fluid-fluid phase separation which persists to temperatures and pressures beyond the range of this experiment. These results, together with those recently obtained for other binary systems, provide information about the form of phase diagrams for binary gas mixtures in the region of pressure induced phase transitions at high pressures. These findings are relevant to problems of deep atmosphere and interior structures in the outer planets.

Streett, W. B.↗

NASA NTRS1972

Phase equilibria in fluid mixtures at high pressures - The He-CH4 system.

An experimental study of phase equilibria in the He-CH4 system has been carried out over the temperature range 95 to 290 K and at pressures to 10,000 atm. The experimental results consist of equilibrium phase composition for twenty-eight isotherms in the region of coexistence of two fluid phases, together with the pressure-temperature trace of the three-phase boundary at which a CH4-rich solid phase is in equilibrium with the two fluid phases. The system exhibits a fluid-fluid phase separation which persists to temperatures and pressures beyond the range of this experiment. These findings are relevant to problems of deep atmosphere and interior structures in the outer planets.-

Streett, W. B.↗

DOE OSTI2025

The Ce-Fe-Ti System: Phase Equilibria in the Fe-rich Corner at 1000 °C

The rare earth–iron–transition metal systems are of increasing interest in the search for novel permanent magnet phases. This work reports on the solidification behavior, phase equilibria and stability range of solid phases in the ternary Ce-Fe-Ti system, focusing on the iron-rich region (> 65 at.% Fe) of the isothermal section at 1000 °C. Further, two ternary phases Ce 1.03 Fe 12-x Ti x (x = 0.87–1.02) with ThMn 12 structure type and Ce 3.06 Fe 27.6 Ti 1.4 with Nd 3 Fe 29 structure type were observed. Magnetic measurements of Ce 1.03 Fe 12-x Ti x and Ce 3.06 Fe 27.6 Ti 1.4 revealed ferromagnetic ordering with Curie temperatures of 550 K and 327 K, respectively.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Planet Alsioff - A problem set for students of phase equilibria or metamorphic petrology

This paper presents a problem set that contains questions for students of phase equilibria or metamorphic petrology concerning a hypothetical planet Alsioff, for which incomplete data are given. On this panet, the SiF4 is the major volatile and Al, Si, O, and F are the only elements present. Progressive metamorphism on Alsioff mainly involves devolatilization of fluid SiF4. The problem set includes ten questions. Some of these are concerned with possible chemical reactions that should affect water, wollastonite, or Ca-SiO3 exposed to the atmosphere of Alsioff; the mechanism of controls of the O2 and F2 contents of the Alsioffian atmosphere; and the devolatilization reactions involving SiF4 with progressive thermal metamorphism.

Burt, Donald M.↗

NASA NTRS2001

Calculation of Phase Equilibria in the Y2O3-Yb2O3-ZrO2 System

Rare earth oxide stabilized zirconias find a wide range of applications. An understanding of phase equilibria is essential to all applications. In this study, the available phase boundary data and thermodynamic data is collected and assessed. Calphad-type databases are developed to completely describe the Y2O3-ZrO2, Yb2O3-ZrO2, and Y2O3-Yb2O3 systems. The oxide units are treated as components and regular and subregular solution models are used. The resultant calculated phase diagrams show good agreement with the experimental data. Then the binaries are combined to form the database for the Y2O3-Yb2O3-ZrO2 psuedo-ternary.

Jacobson, Nathan S.↗

NASA NTRS1995

Phase equilibria of H2SO4, HNO3, and HCl hydrates and the composition of polar stratospheric clouds

Thermodynamic properties and phase equilibria behavior for the hydrates and coexisting pairs of hydrates of common acids which exist in the stratosphere are assembled from new laboratory measurements and standard literature data. The analysis focuses upon solid-vapor and solid-solid-vapor equilibria at temperatures around 200 K and includes new calorimetric and vapor pressure data. Calculated partial pressures versus 1/T slopes for the hydrates and coexisting hydrates agree well with experimental data where available.

Wooldridge, Paul J.↗

NASA NTRS1995

Phase Equilibria of H2SO4, HNO3, and HCl Hydrates and the Composition of Polar Stratospheric Clouds

Wooldridge, Paul J.↗

NASA NTRS1989

Diffusion, phase equilibria and partitioning experiments in the Ni-Fe-Ru system

Results are presented on thin-film diffusion experiments designed to investigate phase equilibria in systems containing high concentrations of Pt-group elements, such as Ni-Fe-Ru-rich systems containing Pt, at temperatures of 1273, 1073, and 873 K. The rate of Ru diffusion in Ni was determined as a function of temperature, and, in addition, the degree of Pt and Ir partitioning between phases in a Ni-Fe-Ru-rich system and of V between phases in a Ni-Fe-O-rich system at 873 were determined. It was found that Pt preferentially partitions into the (gamma)Ni-Fe phase, whereas Ir prefers the (epsilon)Ru-Fe phase. V partitions strongly into Fe oxides relative to (gamma)Ni-Fe. These results have direct application to the origin and thermal history of the alloys rich in Pt-group elements in meteorites.

Blum, Joel D.↗

NASA NTRS1975

Effects of gravity reduction on phase equilibria. Part 1: Unary and binary isostructural solids

Analysis of the Skylab II M553 Experiment samples resulted in the hypothesis that the reduced gravity environment was altering the melting and solidification reactions. A theoretical study was conducted to define the conditions under which such alteration of phase relations is feasible, determine whether it is restricted to space processing, and, if so, ascertain which alloy systems or phase reactions are most likely to demonstrate such effects. Phase equilibria of unary and binary systems with a single solid phase (unary and isomorphous) were considered.

Larson, D. J., Jr.↗

NASA NTRS1993

Phase equilibria of the magnesium sulfate-water system to 4 kbars

Magnesium sulfate is the most abundant salt in carbonaceous chondrites, and it may be important in the low-temperature igneous evolution and aqueous differentiation of icy satellites and large chondritic asteroids. Accordingly, we are investigating high-pressure phase equilibria in MgSO4-H2O solutions under pressures up to four kbars. An initial report was presented two years ago. This abstract summarizes our results to date including studies of solutions containing 15.3 percent, 17 percent, and 22 percent MgSO4. Briefly, these results demonstrate that increasing pressure causes the eutectic and peritectic compositions to shift to much lower concentrations of magnesium sulfate, and the existence of a new low-density phase of magnesium sulfate hydrate.

Hogenboom, D. L.↗