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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

Computing Properties Of Chemical Mixtures At Equilibrium

Scientists and engineers need data on chemical equilibrium compositions to calculate theoretical thermodynamic properties of chemical systems. Information essential in design and analysis of such equipment as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical-processing equipment. CET93 is general program that calculates chemical equilibrium compositions and properties of mixtures for any chemical system for which thermodynamic data are available. Includes thermodynamic data for more than 1,300 gaseous and condensed species and thermal-transport data for 151 gases. Written in FORTRAN 77.

Mcbride, B. J.↗

NASA NTRS2005

Characterizing the Chemical Stability of High Temperature Materials for Application in Extreme Environments

The chemical stability of high temperature materials must be known for use in the extreme environments of combustion applications. The characterization techniques available at NASA Glenn Research Center vary from fundamental thermodynamic property determination to material durability testing in actual engine environments. In this paper some of the unique techniques and facilities available at NASA Glenn will be reviewed. Multiple cell Knudsen effusion mass spectrometry is used to determine thermodynamic data by sampling gas species formed by reaction or equilibration in a Knudsen cell held in a vacuum. The transpiration technique can also be used to determine thermodynamic data of volatile species but at atmospheric pressures. Thermodynamic data in the Si-O-H(g) system were determined with this technique. Free Jet Sampling Mass Spectrometry can be used to study gas-solid interactions at a pressure of one atmosphere. Volatile Si(OH)4(g) was identified by this mass spectrometry technique. A High Pressure Burner Rig is used to expose high temperature materials in hydrocarbon-fueled combustion environments. Silicon carbide (SiC) volatility rates were measured in the burner rig as a function of total pressure, gas velocity and temperature. Finally, the Research Combustion Lab Rocket Test Cell is used to expose high temperature materials in hydrogen/oxygen rocket engine environments to assess material durability. SiC recession due to rocket engine exposures was measured as a function of oxidant/fuel ratio, temperature, and total pressure. The emphasis of the discussion for all techniques will be placed on experimental factors that must be controlled for accurate acquisition of results and reliable prediction of high temperature material chemical stability.

Opila, Elizabeth↗

NASA NTRS1974

Nonequilibrium boundary layer at a stagnation point for a hydrogen-helium stream over ablating graphite

The nonequilibrium axisymmetric stagnation point boundary layer over an ablating graphite surface is considered. The external stream is a high temperature mixture of hydrogen and helium. Variable thermodynamic and transport properties are assumed. Lennard-Jones potential model is used to calculate the transport coefficients of each species. Although the mixture rules for viscosity of the gas mixture are used, the weighting functions are more sophisticated than those commonly employed. For the conductivity of the mixture, generalized Wassiljewa coefficients are used. Seven species with 28 dissociation/recombination reactions are considered. Hansen's model for the dissociation rate constants is employed. The recombination rate constants are obtained by invoking detailed balance principles assisted by the JANAF thermodynamic data and the Hansen-Pearson thermodynamic data for C3.

Liu, T.-M.↗

NASA NTRS1975

Polynomial coefficients of thermochemical data for the C-H-O-N system

Thermodynamic data are required input for the finite kinetics and equilibrium computer programs needed for modeling the combustion of hydrocarbons in the fields of energy and pollution research. Least squares determined coefficients of the curve-fitted thermodynamic data for 193 species in the C-H-O-N system are presented in card image form and are of suitable format for use by common computer programs.

Wakelyn, N. T.↗

NASA NTRS1973

Cavitation in liquid cryogens. 2: Hydrofoil

Boundary layer principles, along with two-phase concepts, are used to improve existing correlative theory for developed cavity data. Details concerning cavity instrumentation, data analysis, correlative techniques, and experimental and theoretical aspects of a cavitating hydrofoil are given. Both desinent and thermodynamic data, using liquid hydrogen and liquid nitrogen, are reported. The thermodynamic data indicated that stable thermodynamic equilibrium exists throughout the vaporous cryogen cavities. The improved correlative formulas were used to evaluate these data. A new correlating parameter based on consideration of mass limiting two-phase flow flux across the cavity interface, is proposed. This correlating parameter appears attractive for future correlative and predictive applications. Agreement between theory and experiment is discussed, and directions for future analysis are suggested. The front half of the cavities, developed on the hydrofoil, may be considered as parabolically shaped.

Hord, J.↗

NASA NTRS1993

Coefficients for calculating thermodynamic and transport properties of individual species

Libraries of thermodynamic data and transport properties are given for individual species in the form of least-squares coefficients. Values of C(sup 0)(sub p)(T), H(sup 0)(T), and S(sup 0)(T) are available for 1130 solid, liquid, and gaseous species. Viscosity and thermal conductivity data are given for 155 gases. The original C(sup 0)(sub p)(T) values were fit to a fourth-order polynomial with integration constants for H(sup 0)(T) and S(sup 0)(T). For each species the integration constant for H(sup 0)(T) includes the heat of formation. Transport properties have a different functional form. The temperature range for most of the data is 300 to 5000 K, although some of the newer thermodynamic data have a range of 200 to 6000 K. Because the species are mainly possible products of reaction, the data are useful for chemical equilibrium and kinetics computer codes. Much of the data has been distributed for several years with the NASA Lewis equilibrium program CET89. The thermodynamic properties of the reference elements were updated along with about 175 species that involve the elements carbon, hydrogen, oxygen, and nitrogen. These sets of data will be distributed with the NASA Lewis personal computer program for calculating chemical equilibria, CETPC.

Mcbride, Bonnie J.↗

NASA NTRS2001

Thermodynamics of Silicon-Hydroxide Formation in H2O Containing Atmospheres

The formation of volatile silicon-hydroxide species from SiO2 in water containing atmospheres has been identified as a potentially important mode of degradation of Si-based ceramics. Availability of thermodynamic data for these species is a major problem. This study is part of an ongoing effort to obtain reliable, experimentally determined thermodynamic data for these species. The transpiration method was used to measure the pressure of Si-containing vapor in equilibrium with SiO2 (cristobalite) and Ar + H2O(g) with various mole fractions of water vapor, X(sub H2O), at temperatures ranging from 1000 to 1780 K. Enthalpies and entropies for the reaction, SiO2(s) + 2H2O(g) = Si(OH)4(g), were obtained, at X(sub H2O) = 0.15 and 0.37, from the variation of lnK with 1/T according to the 'second law method'. The following data were obtained: delta(H)deg = 52.9 +/- 3.7 kJ/mole and delta(S)deg = -68.6 +/- 2.5 J/mole K at an average temperature of 1550 K, and delta(H)deg = 52.5+/-2.0 kJ/mole and delta(S)deg= -69.7 +/- 1.5 J/moleK at an average temperature of 1384 K, for X(sub H2O)= 0.15 and 0.37, respectively. These data agree with results from the literature obtained at an average temperature of 1600 K, and strongly suggest Si(OH)4(g) is the dominant vapor species. Contradictory results were obtained with the determination of the dependence of Si-containing vapor pressure on the partial pressure of water vapor at 1187 and 1722 K. These results suggested the Si-containing vapor could be a mixture of Si(OH)4 + SiO(OH)2. Further pressure dependent studies are in progress to resolve these issues.

Copland, Evan↗

NASA NTRS2001

Thermodynamic Activity Measurements with Knudsen Cell Mass Spectrometry

Coupling the Knudsen effusion method with mass spectrometry has proven to be one of the most useful experimental techniques for studying the equilibrium between condensed phases and complex vapors. The Knudsen effusion method involves placing a condensed sample in a Knudsen cell, a small "enclosure", that is uniformly heated and held until equilibrium is attained between the condensed and vapor phases. The vapor is continuously sampled by effusion through a small orifice in the cell. A molecular beam is formed from the effusing vapor and directed into a mass spectrometer for identification and pressure measurement of the species in the vapor phase. Knudsen cell mass spectrometry (KCMS) has been used for nearly fifty years now and continues to be a leading technique for obtaining thermodynamic data. Indeed, much of the well-established vapor specie data in the JANAF tables has been obtained from this technique. This is due to the extreme versatility of the technique. All classes of materials can be studied and all constituents of the vapor phase can be measured over a wide range of pressures (approximately 10(exp -4) to 10(exp -11) bar) and temperatures (500-2800 K). The ability to selectively measure different vapor species makes KCMS a very powerful tool for the measurement of component activities in metallic and ceramic solutions. Today several groups are applying KCMS to measure thermodynamic functions in multicomponent metallic and ceramic systems. Thermodynamic functions, especially component activities, are extremely important in the development of CALPHAD (Calculation of Phase Diagrams) type thermodynamic descriptions. These descriptions, in turn, are useful for modeling materials processing and predicting reactions such as oxide formation and fiber/matrix interactions. The leading experimental methods for measuring activities are the Galvanic cell or electro-motive force (EMF) technique and the KCMS technique. Each has specific advantages, depending on material and conditions. The EMF technique is suitable for lower temperature measurements, provided a suitable cell can be constructed. KCMS is useful for higher temperature measurements in a system with volatile components. In this paper, we briefly review the KCMS technique and identify the major experimental issues that must be addressed for precise measurements. These issues include temperature measurements, cell material and cell design and absolute pressure calibration. The resolution of these issues are discussed together with some recent examples of measured thermodynamic data.

Copland, Evan H.↗

NASA NTRS1975

Infrared spectra of molecules and materials of astrophysical interest

The vibrational spectra from 4000 to 33 cm-1 of several modecules which may be present in the atmosphere of the Jovian planets are studied to provide vibrational frequencies which can be used to: (1) determine the composition of the cloud covers of several of the planets; (2) provide structural information under favorable circumstances; (3) provide necessary data from which accurate thermodynamic data can be calculated; and (4) furnish information as to the nature of the potential energy function of the molecules and forces acting within them. Some of the molecules are produced photochemically from methane, ammonia, and hydrogen sulfide which are thought to be constituents of the planets with reducing atmospheres. Some of the compounds polymerize under ultraviolet radiation and drop out of the atmospheres. However, planets with a hot base, like that of Jupiter, may rebuild molecules destroyed photochemically.

Durig, J. R.↗

NASA NTRS1976

Infrared spectra of molecules and materials of astrophysical interest

The vibrational spectra from 4,000 to 33/cm of several molecules which may be present in the atmosphere of the Jovian planets or exist in outer space were studied. These studies have been made to provide vibrational frequencies which can be used to: (1) determine the composition of the cloud covers of several of the planets, (2) provide structural information under favorable circumstances, (3) provide necessary data from which accurate thermodynamic data can be calculated, and (4) furnish information as to the nature of the potential energy function of the molecules and forces acting within them. Some of the molecules studied can be produced photochemically from methane, ammonia, and hydrogen sulfide which are thought to be constituents of the planets with reducing atmospheres. Some of the compounds will polymerize under ultraviolet radiation and drop out of the atmospheres. However, planets with a hot base, like that of Jupiter, may rebuild molecules destroyed photochemically. These criteria were used in selecting the compounds under study.

Durig, J. R.↗

NASA NTRS1994

Chemical models of the deep atmospheres of Jupiter and Saturn

New and updated chemical kinetic data, elemental abundances, and thermodynamic data are used for thermochemical equilibrium and, where relevant, thermochemical kinetic calculations of gas abundances and condensate stability in the hot, deep atmospheres of Jupiter and Saturn. Over 2000 compounds of all naturally occurring elements in the periodic table are considered. The calculations range from 298 to 2000 K and are done for adiabatic models of the two planetary atmospheres. The results predict the abundances of many gases which are potentially observable by the Galileo probe to Jupiter, by the Cassini mission to Saturn, and by Earth-based and Earth-orbital telescopes. In addition, the results also predict many new species which are potentially observable by a new generation of entry probes capable of penetrating deeper into the atmospheres of Jupiter and Saturn.

Fegley, Bruce, Jr.↗

NASA NTRS1995

User's manual for the one-dimensional hypersonic experimental aero-thermodynamic (1DHEAT) data reduction code

A FORTRAN computer code for the reduction and analysis of experimental heat transfer data has been developed. This code can be utilized to determine heat transfer rates from surface temperature measurements made using either thin-film resistance gages or coaxial surface thermocouples. Both an analytical and a numerical finite-volume heat transfer model are implemented in this code. The analytical solution is based on a one-dimensional, semi-infinite wall thickness model with the approximation of constant substrate thermal properties, which is empirically corrected for the effects of variable thermal properties. The finite-volume solution is based on a one-dimensional, implicit discretization. The finite-volume model directly incorporates the effects of variable substrate thermal properties and does not require the semi-finite wall thickness approximation used in the analytical model. This model also includes the option of a multiple-layer substrate. Fast, accurate results can be obtained using either method. This code has been used to reduce several sets of aerodynamic heating data, of which samples are included in this report.

Hollis, Brian R.↗

NASA NTRS1992

Thermodynamics, Solubility, and Diffusivity of Oxygen in Titanium and Ti-Al Alloys

Titanium aluminides and titanium aluminide-based composites are attractive candidate materials for high-temperature structural applications. As these materials may be exposed to oxidizing environments durine their use at elevated temperatures, it is essential that they possess a good oxidation resistance. Previous studies have shown that the oxidation resistance of Al-rich alloys in the Ti-Al system is superior to that of the Ti-rich alloys. The scales formed on the surface of the Al-rich and Ti-rich alloys have been reported to be predominantly Al2O3 and TiO2, respectively. Since the relative stabilities of the oxides of Al and Ti at various temperatures and oxygen pressures can be assessed from their thermodynamic data, it is possible, With the help of thermodynamic calculations, to determine the compositions of the alloys which would form scales of Al2O3, TiO(x) or a ternary oxide such as TiAl2O5 during oxidation at a given temperature. The thermodynamic calculations require reliable activity data for the Ti-Al system. These data have not been determined for the entire composition and temperature range of interest. Using the data available in the literature, recently performed thermodynamic calculations and concluded that the stable oxide changed from TiO to Al2O3 in the existence region of the tial phase. In the case of titanium aluminide-based composites, another major concern is the mutual chemical compatibility of the matrix material with the reinforcement phase. Fibers of SiC, TiB2 and Al2O3 are currently being investigated for reinforcement of titanium aluminide matrices.

Mehrotra, Gopal M.↗

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.↗

NASA NTRS1976

A thermochemical data bank for cycle analysis

The use of the computer program PAC-2 to produce a thermodynamic data bank for various materials used in water-splitting cycles is described. The sources of raw data and a listing of 439 materials for which data are presently available are presented. This paper also discusses the use of the data bank in conjunction with two other programs, CEC-72 and HYDRGN. The integration of these three programs implement an evaluation procedure for thermochemical water splitting cycles. CEC-72 is a program used to predict the equilibrium composition of the various chemical reactions in the cycle. HYDRGN is a program which is used to calculate changes in thermodynamic properties, work of separation, amount of recycle, internal heat regeneration, total thermal energy and process thermal efficiency for a thermochemical cycle.

Carty, R.↗

NASA NTRS1976

A thermochemical data bank for cycle analysis

The use of a computer program PAC-2 to produce a thermodynamic data bank for various materials used in water splitting cycles is described. The sources of raw data and a listing of 439 materials for which data are available are presented. The use of the data bank in conjunction with two other programs, CEC-72 and HYDRGN, is also discussed. The integration of these three programs implement an evaluation procedure for thermochemical water splitting cycles. CEC-72 is a program used to predict the equilibrium composition of the various chemical reactions in the cycle. HYDRGN is a program which is used to calculate changes in thermodynamic properties, work of separation, amount of recycle, internal heat regeneration, total thermal energy, and process thermal efficiency for a thermochemical cycle.

Carty, R. H.↗

NASA NTRS1975

Hot, cold, and annual reference atmospheres for Edwards Air Force Base, California (1975 version)

Reference atmospheres pertaining to summer (hot), winter (cold), and mean annual conditions for Edwards Air Force Base, California, are presented from surface to 90 km altitude (700 km for the annual model). Computed values of pressure, kinetic temperature, virtual temperature, and density and relative differences percentage departure from the Edwards reference atmospheres, 1975 (ERA-75) of the atmospheric parameters versus altitude are tabulated in 250 m increments. Hydrostatic and gas law equations were used in conjunction with radiosonde and rocketsonde thermodynamic data in determining the vertical structure of these atmospheric models. The thermodynamic parameters were all subjected to a fifth degree least-squares curve-fit procedure, and the resulting coefficients were incorporated into Univac 1108 computer subroutines so that any quantity may be recomputed at any desired altitude using these subroutines.

Johnson, D. L.↗