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NASA NTRSDate not supplied

Predicting Melt Properties Using Atomistic Simulations With A Highly Accurate Physically Informed Neural Network Interatomic Potential

The use of a recently developed machine learning (ML) interatomic potential for molecular dynamics simulations of aluminum melt properties will be presented. Such properties are critical for process modeling in additive manufacturing, including the melt pool size, solidification, and formation of solidification microstructures. Direct first-principles modeling of these processes is computationally prohibitive whereas simulations employing ML potentials combine the high accuracy of quantum-mechanical methods with high computational speeds. The physically-informed neural network (PINN) method used herein, integrates a high-dimensional regression implemented by an artificial neural network with a physics-based bond-order interatomic potential. PINN potentials can accurately reproduce many properties of aluminum in both crystalline-solid and liquid phases. We examine the accuracy of a PINN Al potential in predicting the density, self-diffusivity, viscosity, and the tension of the liquid surface and liquid-solid interfaces. Comparison with experimental data and ab initio molecular dynamics calculations shows very good agreement for all properties tested.

molecular dynamics↗
NASA NTRS1990

Influence of convection on microstructure

In eutectic growth, as the solid phases grow they reject atoms to the liquid. This results in a variation of melt composition along the solid/liquid interface. In the past, mass transfer in eutectic solidification, in the absence of convection, was considered to be governed only by the diffusion induced by compositional gradients. However, mass transfer can also be generated by a temperature gradient. This is called thermotransport, thermomigration, thermal diffusion or the Soret effect. A theoretical model of the influence of the Soret effect on the growth of eutectic alloys is presented. A differential equation describing the compositional field near the interface during unidirectional solidification of a binary eutectic alloy was formulated by including the contributions of both compositional and thermal gradients in the liquid. A steady-state solution of the differential equation was obtained by applying appropriate boundary conditions and accounting for heat flow in the melt. Following that, the average interfacial composition was converted to a variation of undercooling at the interface, and consequently to microstructural parameters. The results obtained show that thermotransport can, under certain circumstances, be a parameter of paramount importance.

Wilcox, William R.↗
NASA NTRS1998

Orbital Processing of Eutectic Rod-Like Arrays

The eutectic is one of only three solidification classes that exist. The others are isostructural and peritectic-class reactions, respectively. Simplistically, in a binaryeutectic phase diagram, a single liquid phase isothermally decomposes to two solid phases in a cooperative manner. The melting point minimum at the eutectic composition, isothermal solidification temperature, near-isocompositional solidification and refined solidification microstructure lend themselves naturally to such applications as brazing and soldering; industries that eutectic alloys dominate. Interest in direct process control of microstructures has led, more recently, to in-situ eutectic directional solidification with applications in electro-magnetics and electro-optics. In these cases, controlled structural refinement and the high aspect ratio and regularity of the distributed eutectic phases is highly significant to the fabrication and application of these in-situ natural composites. The natural pattern formation and scaling of the dispersed phase on a sub-micron scale has enormous potential application, since fabricating bulk materials on this scale mechanically has proven to be particularly difficult. It is thus of obvious importance to understand the solidification of eutectic materials since they are of great commercial significance. The dominant theory that describes eutectic solidification was derived for diffusion-controlled growth of alloys where both solid eutectic phases solidify metallically, i.e. without faceting at the solidification interface. Both high volume fraction (lamellar) and low volume fraction (rod-like) regular metallic arrays are treated by this theory. Many of the useful solders and brazements, however, and most of the regular in-situ composites are characterized by solidification reactions that are faceted/non-faceted in nature, rather than doubly non-faceted (metallic). Further, diffusion-controlled growth conditions are atypical terrestrially since gravitationally-driven convection is pervasive. As a consequence, it is important to determine whether these faceted/non-faceted composites behave in the same manner as their doubly non-faceted counterparts, particularly in the presence of convection. Prior analytical convective sensitivity testing of this theory predicted insensitivity. Prior experimental testing of this theory offered broad-based agreement between theory and experiment, though most results were for high volume fraction lamellar eutectics that solidified without faceting at the solidification interface. Directional solidification experiments of low volume fraction rod eutectics under damped (microgravity or magnetic field) conditions, however, have demonstrated significant sensitivity, challenging this fundamental theory. More recent theories have been proposed which introduce kinetic undercooling, faceting, fluid shear of the solute redistribution zone and the possibility that the interface composition is not the same as the bulk liquid composition. This program tests the established and proposed analytical theories and addresses the origins of discrepancies between the experimental and analytical results.

Larson, David J., Jr.↗
NASA NTRS1999

Effects of g-Jitter on Diffusion in Binary Liquids

The microgravity environment offers the potential to measure the binary diffusion coefficients in liquids without the masking effects introduced by buoyancy-induced flows due to Earth s gravity. However, the background g-jitter (vibrations from the shuttle, onboard machinery, and crew) normally encountered in many shuttle experiments may alter the benefits of the microgravity environment and introduce vibrations that could offset its intrinsic advantages. An experiment during STS-85 (August 1997) used the Microgravity Vibration Isolation Mount (MIM) to isolate and introduce controlled vibrations to two miscible liquids inside a cavity to study the effects of g-jitter on liquid diffusion. Diffusion in a nonhomogeneous liquid system is caused by a nonequilibrium condition that results in the transport of mass (dispersion of the different kinds of liquid molecules) to approach equilibrium. The dynamic state of the system tends toward equilibrium such that the system becomes homogeneous. An everyday example is the mixing of cream and coffee (a nonhomogeneous system) via stirring. The cream diffuses into the coffee, thus forming a homogeneous system. At equilibrium the system is said to be mixed. However, during stirring, simple observations show complex flow field dynamics-stretching and folding of material interfaces, thinning of striation thickness, self-similar patterns, and so on. This example illustrates that, even though mixing occurs via mass diffusion, stirring to enhance transport plays a major role. Stirring can be induced either by mechanical means (spoon or plastic stirrer) or via buoyancy-induced forces caused by Earth s gravity. Accurate measurements of binary diffusion coefficients are often inhibited by buoyancy-induced flows. The microgravity environment minimizes the effect of buoyancy-induced flows and allows the true diffusion limit to be achieved. One goal of this experiment was to show that the microgravity environment suppresses buoyancy-induced convection, thereby mass diffusion becomes the dominant mechanism for transport. Since g-jitter transmitted by the shuttle to the experiment can potentially excite buoyancy-induced flows, we also studied the effects of controlled vibrations on the system.

Duval, Walter M. B.↗
NASA NTRS1979

Convective and morphological instability in vapor crystal growth

Theoretical and experimental work on the fluid dynamics of physical vapor transport is reported. It is shown that diffusion in viscous interaction with container walls leads to concentration gradients normal to the main transport direction. Consequently any convection threshold is removed. This coupling with convective instabilities makes the theoretical interpretation of earthbound (anisotropic) morphological stability studies on vapor-solid interfaces intractable. Hence low-gravity experiments are suggested that will allow for the establishment of morphological stability criteria under diffusion controlled conditions.

Rosenberger, F.↗
NASA NTRS1998

Numerical Modeling of Solidification in Space With MEPHISTO-4

A pre-flight analysis of the directional solidification of BiSn with MEPHISTO-4 is presented. Simplified Bridgman growth under microgravity conditions is simulated using a two dimensional finite element model. This numerical model is a single domain, pseudo-steady state model, and includes the effects of both thermal and solutal convection. The results show that for all orientations of the applied steady state gravity vector, of magnitude 1 micro-g, the directional solidification process remains diffusion controlled. The maximum convective velocity was found to be 4.424 x 10(exp -5) cm/s for the horizontal Bridgman growth configuration. This value is an order of magnitude lower than the growth velocity. The maximum and minimum values or solute concentration in the liquid at the crystal-melt interface were 13.867 at.% and 13.722 at.%, respectively. This gives a radial segregation value of xi = 1.046% at the interface. A secondary objective of this work was to compare the results obtained to those that consider thermal convection only (no solutal convection). It was found that the convective flow patterns in simulations which included solutal convection were significantly different from those which ignored solutal convection. The level of radial segregation predicted by the current simulations is an order of magnitude lower than that found in simulations which ignore solutal convection. The final aim was to investigate the effect of g-jitter on the crystal growth process. A simulation was performed to calculate the system response to a 1 second, 100 micro-g gravity impulse acting normal to the direction of growth. This pulse is consistent with that induced by Orbiter thruster firings. The results obtained indicate that such a gravity pulse causes an increase in the level of radial solute segregation at the interface from the steady state values. The maximum value of solute concentration in the liquid was found to be 13.888 at.%, the minimum value calculated was 13.706 at.%, yielding a radial segregation value of xi = 1.31% at the interface. These values occurred 126 seconds after the pulse terminated. Thus it is anticipated that the process will remain diffusion controlled even when subjected to such g-jitter.

Simpson, James E.↗
NASA NTRS1995

Unsteady planar diffusion flames: Ignition, travel, burnout

In microgravity, a thin planar diffusion flame is created and thenceforth travels so that the flame is situated at all times at an interface at which the hydrogen and oxygen meet in stoichiometric proportion. If the initial amount of hydrogen is deficient relative to the initial amount of oxygen, then the planar flame will travel further and further into the half volume initially containing hydrogen, until the hydrogen is (virtually) fully depleted. Of course, when the amount of residual hydrogen becomes small, the diffusion flame is neither vigorous nor thin; in practice, the flame is extinguished before the hydrogen is fully depleted, owing to the finite rate of the actual chemical-kinetic mechanism. The rate of travel of the hydrogen-air diffusion flame is much slower than the rate of laminar flame propagation through a hydrogen-air mixture. This slow travel facilitates diagnostic detection of the flame position as a function of time, but the slow travel also means that the time to burnout (extinction) probably far exceeds the testing time (typically, a few seconds) available in earth-sited facilities for microgravity-environment experiments. We undertake an analysis to predict (1) the position and temperature of the diffusion flame as a function of time, (2) the time at which extinction of the diffusion flame occurs, and (3) the thickness of quench layers formed on side walls (i.e., on lateral boundaries, with normal vectors parallel to the diffusion-flame plane), and whether, prior to extinction, water vapor formed by burning will condense on these cold walls.

Fendell, F.↗
NASA NTRS1983

Analytical and Numerical Solution for a Solidifying Liquid Alloy Slab

Numerical and analytical solutions are presented for the temperature and concentration distributions during the solidification of a binary liquid alloy slab. The slab is taken to be of a finite depth but infinite in the horizontal direction. The solidification process is started by withdrawing a fixed amount of heat from the lower surface of the slab. The upper surface of the slab is subjected to both radiation and convective conditions. The solution gives the concentration and temperature profiles and the interface position as a function of time. Due to the smallness of the mass diffusion coefficient in the solid, the numerical solution method breaks down whenever the ratio of the diffusivities in the solid and the liquid falls below a certain value. An analytical method is developed which gives accurate solution for any value of the diffusivity ratio.

Antar, B. N.↗
NASA NTRS1984

Structural development in the Santa Catharina meteorite

A metallographic study was undertaken to seek support for the idea that Santa Catharina is really massive cloudy taenite. Available metal-rich nuggets of Santa Catharina appear to have been single crystals of taenite in the few centimeter size range, separated from each other by grain boundaries occupied by troilite and schreibersite. Metallographic and electron microprobe data allow one to postulate the following cooling and structural development history: (1) single crystal taenite formed at high temperature; (2) phosphate formed within the taenite and grain boundary schreibersite formed at interfaces with troilite or with other taenite crystals; (3) schreibersite began to precipitate within taenite at about 650 C; (4) at about 450 C the meteorite entered the three phase field at which point kamacite precipitated and started growing; and (5) kamacite/schreibersite interface measurements indicate that cooling continued down to about 350 C, with large Ni diffusion gradients developing within schreibersites.

Clarke, R. S., Jr.↗
NASA NTRS1988

Fingering flow patterns of thermosolutal convection in rectangular enclosures

Convection in rectangular enclosures with combined horizontal temperature and concentration gradients is studied. An electrochemical system is employed to impose the concentration gradients. Due to a large difference between the thermal and solutal diffusion rates the flow possesses double-diffusive characteristics. Very complex fingering flow patterns are observed around the two-phase interfaces. The main objective of the present work is to obtain more information on the flows near the two vertical phase interfaces under various parametric conditions. The fingering flows near the crystal could be one of the most important factors to cause the crystal imperfections. The ranges of the parameters studied are Sc (Schmidt number)=2200 to 2400, Pr (Prandtl number)=4.0 to 7.0, Gr sub T (Grashof number)=2.50 x 10 to the 6th to 5.10 x 10 to the 7th power, Ar (aspect ratio)=0.61 to 3.0, and N (buoyancy ratio)=0.05 to 54.8.

Wang, L. W.↗
NASA NTRS1988

Fingering flow patterns of thermosolutal convection in rectangular enclosures

Convection in rectangular enclosures with combined horizontal temperature and concentration gradients is studied. An electrochemical system is employed to impose the concentration gradients. Due to a large difference between the thermal and solutal diffusion rates the flow possesses double-diffusive characteristics. Very complex fingering flow patterns are observed around the two-phase interfaces. The main objective of the present work is to obtain more information on the flows near the two vertical phase interfaces under various parametric conditions. The fingering flows near the crystal could be one of the most important factors to cause the crystal imperfections. The ranges of the parameters studied are Sc (Schmidt number) = 2200 to 2400, Pr (Prandtl number) = 4.0 to 7.0, Gr sub T (Grashof number) = 2.50 x 10 to the 6th to 5.10 x 10 to the 7th power, Ar (aspect ratio) = 0.61 to 3.0, and N (buoyancy ratio) = 0.05 to 54.8.

Wang, L. W.↗
NASA NTRS1997

Thermal Problems in Material processing of High-Temperature Materials

In this final report axial segregation in unsteady diffusion dominated directional solidification of a binary alloy with a planar solid-liquid interface profile is considered. The analysis is an extension of the work of Smith et al. to account for an arbitrary initial axial concentration profile. This situation is important in the experimental studies of growth of crystals in a microgravity environment in which the growth is from melts formed by re-melting crystals that have a known axial impurity profile. Three situations are discussed. There are the initial transient, a re-solidified crystal, and multipass solidification.

Korpela, Seppo A.↗
NASA NTRS1998

Development of Advanced Multizone Facilities for Microgravity Processing

NASA has been interested in experimental ground based study to investigate the fundamental processes involved in phase transformation processes during growth of metallic, nonmetallic and electronic materials. Solidification, vapor growth and solution growth techniques of growing crystals are of special interest because of the inherent importance of convection in the nutrient solution. Convection enhances the mass transport through the nutrient and results in faster growth rates. Availability of low gravity environment of space has provided scientists a new variable to control the extent of convection and thus isolate the diffusive phenomena for their better understanding. The thermal gradient at the liquid-solid interface is determined by the alloy characteristics, the hot zone temperature, cold zone temperature and the width of the insulating zone. The thermal profiles get established by the existing material and geometrical constraints of the experimental set up. The major effort under this research was devoted to designing a programmable furnace which can be used to obtain thermal profiles along the length of the sample as per the demands of the scientists. The furnace did not have active cooling of the zones. Only active heating and passive cooling were utilized.

Source record↗
NASA NTRS2002

C/sic Life Prediction for Propulsion Applications

Accurate life prediction is critical to successful use of ceramic matrix composites (CMC). The tools to accomplish this are immature and not oriented toward the behavior of carbon fiber reinforced silicon carbide (C/SiC), the primary system of interest for many reusable and single mission launch vehicle propulsion and airframe applications. This paper describes an approach and process made to satisfy the need to develop an integrated life prediction system that addresses mechanical durability and environmental degradation of C/SiC. Issues such as oxidation, steam and hydrogen effects on material behavior are discussed. Preliminary tests indicate that steam will aggressively remove SiC seal coat and matrix in line with past experience. The kinetics of water vapor reaction with carbon fibers is negligible at 600 C, but comparable to air attack at 1200 C. The mitigating effect of steam observed in fiber oxidation studies has also been observed in stress rupture tests. Detailed microscopy of oxidized specimens is being carried out to develop the oxidation model. Carbon oxidation kinetics are reaction controlled at intermediate temperatures and diffusion controlled at high temperatures (approximately 1000 C). Activation energies for T-300 and interface pyrolytic carbon were determined as key inputs to the oxidation model. Crack opening as a function of temperature and stress was calculated. Mechanical property tests to develop and verify the probabilistic life model are very encouraging except for residual strength prediction. Gage width is a key variable governing edge oxidation of seal coated specimens. Future efforts will include architectural effects, enhanced coatings, biaxial tests, and LCF. Modeling will need to account for combined effects.

Levine, Stanley R.↗
NASA NTRS2002

C/SIC Life Prediction for Propulsion Applications

Accurate life prediction is critical to successful use of ceramic matrix composites (CMC). The tools to accomplish this are immature and not oriented toward the behavior of carbon fiber reinforced silicon carbide (C/SiC), the primary system of interest for many reusable and single mission launch vehicle propulsion and airframe applications. This paper describes an approach and progress made to satisfy the need to develop an integrated life prediction system that addresses mechanical durability and environmental degradation of C/SiC. Issues such as oxidation, steam and hydrogen effects on material behavior are discussed. Preliminary tests indicate that stream will aggressively remove SiC seal coat and matrix in line with past experience. The kinetics of water vapor reaction with carbon fibers is negligible at 600 C, but comparable to air attack at 1200 C. The mitigating effect of steam observed in fiber oxidation studies has also been observed in stress rupture tests. Detailed microscopy of oxidized specimens is being carried out to develop the oxidation model. Carbon oxidation kinetics are reaction controlled at intermediate temperatures and diffusion controlled at high temperatures (approx. 1000 C). Activation energies for T-300 and interface pyrolytic carbon were determined as key inputs to the oxidation model. Crack opening as a function of temperature and stress was calculated. Mechanical property tests to develop and verify the probabilistic life model are very encouraging except for residual strength prediction. Gage width is a key variable governing edge oxidation of seal coated specimens. Future efforts will include architectural effects, enhanced coatings, biaxial tests, and LCF. Modeling will need to account for combined effects.

Levine, Stanley R.↗
NASA NTRS1999

Crystal Growth Using MEPHISTO

The shuttle flight experiment "In Situ Monitoring of Crystal Growth Using MEPHISTO" was accomplished during STS-87 as part of the fourth flight of the United States Microgravity Payload (USMP-4), which was flown from November 19 to December 5, 1997. The data returned from that flight are just now beginning to yield quantitative results. This project is an international collaboration: the furnace system known as MEPHISTO was built in France by CNES (French National Space Agency) and CEA (French Atomic Energy Commission); the principal investigator, Prof. Reza Abbaschian, is from the University of Florida at Gainesville; and numerical and analytical modeling support includes collaborators from the University of New South Wales, Australia, the University of Wisconsin at Milwaukee, the National Institute of Standards and Technology, and the NASA Lewis Research Center. MEPHISTO is a French acronym that translates into English as Materials for the Study of Interesting Phenomena of Solidification on Earth and in Orbit. Since this was the fourth flight of the MEPHISTO furnace, the experiment is referred to as MEPHISTO-4. MEPHISTO-4 was a directional solidification experiment that studied the liquid-to-solid transformation of bismuth alloyed with tin. Directional solidification is a freezing technique common to the processing of the electronic materials used in integrated circuits and detectors, such as silicon and germanium. When liquids are frozen on Earth, they must be cooled. The cooling causes stirring because of density variations in the liquid. This stirring, known as natural convection, influences the quality of the resulting solid. During freezing, regions of high and low concentrations of tin are created. This introduces another important phenomenon: diffusion, or the movement by molecular action of matter from regions of high concentration to regions of lower concentration. In MEPHISTO-4, it is tin that diffuses from the high-concentration region in front of the solid-liquid interface to more distant low-concentration regions.

deGroh, Henry C., III↗
NASA NTRS1990

Vibration isolation technology: Sensitivity of selected classes of experiments to residual accelerations

The solution was sought of a 2-D axisymmetric moving boundary problem for the sensitivity of isothermal and nonisothermal liquid columns and the sensitivity of thermo-capillary flows to buoyancy driven convection caused by residual accelerations. The sensitivity of a variety of space experiments to residual accelerations are examined. In all the cases discussed, the sensitivity is related to the dynamic response of a fluid. In some cases the sensitivity can be defined by the magnitude of the response of the velocity field. This response may involve motion of the fluid associated with internal density gradients, or the motion of a free liquid surface. For fluids with internal density gradients, the type of acceleration to which the experiment is sensitive will depend on whether buoyancy driven convection must be small in comparison to other types of fluid motion (such as thermocapillary flow), or fluid motion must be suppressed or eliminated (such as in diffusion studies, or directional solidification experiments). The effect of the velocity on the composition and temperature field must be considered, particularly in the vicinity of the melt crystal interface. As far as the response to transient disturbances is concerned the sensitivity is determined by both the magnitude and frequency the acceleration and the characteristic momentum and solute diffusion times.

Alexander, J. Iwan D.↗