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All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Experimental Study into the Stability of Whitlockite in Basaltic Magmas

Apatite Ca5(PO4)3(F,Cl,OH), merrillite Ca18Na2Mg2(PO4)14, and whitlockite Ca9(Mg,Fe2+)(PO4)6[PO3(OH)] are the primary phosphate minerals found in most planetary materials including rocks from Earth, Moon, Mars, and asteroids [1-2]. For many years, the terms merrillite and whitlockite have been used interchangeably in the meteorite literature. Much of the confusion regarding the relationship between terrestrial and extraterrestrial "whitlockite" is based on the presence or absence of hydrogen in the mineral structure. Whitlockite has approximately 8500 ppm H2O, and the term "merrillite" has been adopted to identify the hydrogen-free form of whitlockite [2]. The atomic structures of merrillite and whitlockite were examined in detail by Hughes et al. [3-4]. On Earth, whitlockite has been found in rocks from evolved pegmatitic systems [2-4] and in some mantle rocks [e.g., 5]. Furthermore, terrestrial whitlockite has been shown to have some merrillite component [4]. For the meteoritic and lunar materials that have been investigated, merrillite appears to be far more common than whitlockite, and it has been proposed that the whitlockite component is unique to terrestrial samples [4]. There are some reports of "whitlockite" in the meteorite literature; however, these likely represent misidentifications of merrillite because there have been no reports of extraterrestrial whitlockite that have been verified through crystal structural studies or analyzed for their H contents. Hughes et al. [3] reported the atomic arrangement of lunar merrillite and demonstrated that the phase is similar to meteoritic merrillite and, predictably, devoid of hydrogen. In a follow-up study, Hughes et al. [4] reported the atomic arrangements of two natural samples of whitlockite, one synthetic whitlockite, and samples of synthetic whitlockite that were heated at 500degC and 1050degC for 24 h. The crystal chemistry and crystal structures of the phases were compared, and it was discovered that the latter treatment resulted in the dehydrogenation of whitlockite to form merrillite. The presence of merrillite vs. whitlockite was widely thought to serve as an indication that magmas were anhydrous [e.g., 6-7]. However, McCubbin et al., [8] determined that merrillite in the martian meteorite Shergotty had no discernible whitlockite component despite its coexistence with OH-rich apatite. Consequently, McCubbin et al., (2014) speculated that the absence of a whitlockite component in Shergotty merrillite and other planetary merrillites may be a consequence of the limited thermal stability of H in whitlockite (stable only at T less than1050degC), which would prohibit merrillite-whitlockite solid-solution at high temperatures. In the present study, we have aimed to test this hypothesis experimentally by examining the stability of whitlockite in basaltic magmas at 1.2 GPa and a temperature range of -1000- 1300degC.

McCubbin, F. M.↗
NASA NTRS1988

The effect of temperature on the deformation structure of single crystal nickel based superalloys

Results for the temperature dependence of the yield and flow stress were obtained for the superalloys PWA 1480 and CMSX-2. An extended Copley-Kear (1967) model is used to predict flow stresses from the dislocation densities measured at different strains and temperatures. Differences found between the two superalloys include the development of their dislocation structure, their ductility, and their work hardening characteristics.

Dollar, M.↗
NASA NTRS2005

Voltage-induced broad-spectrum reflectivity change with surface-plasmon waves

Voltage-induced broad-spectrum reflectivity change with surface-plasmon waves is reported. When white light is incident at a metal/electro-optical material interface, surface-plasmon waves can be excited under phase match conditions. This surface-plasmon resonance depends on the dielectric constants of both the metal and the electro-optical material. Photons in the surface-plasmon resonance wavelength range are absorbed by the interface. Since metals have large imaginary parts of their dielectric constants, the surface-plasmon resonances are broad and may cover all visible wavelengths. Applying voltage to the electro-optical material to change its dielectric constant can result in a change in the reflectivity at the interface. Experimental results showed a reflectivity change from almost 0% to about 40% under an applied voltage using a liquid-crystal and nickel film structure, and the results had good agreement with theoretical calculations. The theoretical calculations also predicted a 90% reflectivity recovery by exciting surface-plasmon waves at a Rh-Al/electro-optical material interface. These results demonstrate that a high efficiency white light modulator can be built using surface-plasmon excitations.

white light modulator↗
NASA NTRS1989

Thermal expansion and elastic anisotropies of SiC as related to polytype structure

The concept of the fraction of hexagonal stacking is used to describe the anisotropic thermal expansion coefficients of polytypes of SiC. The single crystal elastic anisotropy for the SiC polytype structures and the temperature dependencies of the anisotropies are examined. The anisotropic thermoelastic stress index for the 3C and 6H SiC polytypes are illustrated graphically. It is shown that this index is useful for predicting the most desirable crystal growth orientations for SiC whisker incorporation into composite matrices.

Li, Z.↗
NASA NTRS2014

Multiscale Analysis of Structurally-Graded Microstructures Using Molecular Dynamics, Discrete Dislocation Dynamics and Continuum Crystal Plasticity

A multiscale modeling methodology is developed for structurally-graded material microstructures. Molecular dynamic (MD) simulations are performed at the nanoscale to determine fundamental failure mechanisms and quantify material constitutive parameters. These parameters are used to calibrate material processes at the mesoscale using discrete dislocation dynamics (DD). Different grain boundary interactions with dislocations are analyzed using DD to predict grain-size dependent stress-strain behavior. These relationships are mapped into crystal plasticity (CP) parameters to develop a computationally efficient finite element-based DD/CP model for continuum-level simulations and complete the multiscale analysis by predicting the behavior of macroscopic physical specimens. The present analysis is focused on simulating the behavior of a graded microstructure in which grain sizes are on the order of nanometers in the exterior region and transition to larger, multi-micron size in the interior domain. This microstructural configuration has been shown to offer improved mechanical properties over homogeneous coarse-grained materials by increasing yield stress while maintaining ductility. Various mesoscopic polycrystal models of structurally-graded microstructures are generated, analyzed and used as a benchmark for comparison between multiscale DD/CP model and DD predictions. A final series of simulations utilize the DD/CP analysis method exclusively to study macroscopic models that cannot be analyzed by MD or DD methods alone due to the model size.

Saether, Erik↗
NASA NTRS1980

Calculations and measurements in support of the triglycine sulfate zero gravity growth experiment

Two areas of investigation which are required for maximum utilization of the flight experiment results from the solution growth of crystals of triglycine sulfate (TGS) are addressed. The use of an ultramicroscope to characterize structural defects in the grown TGS crystals is discussed. Mie theory is applied to the light scattering expected from idealized crystal defects in order to predict the sensitivity of ultramicroscopy in the detection of small defects. Secondly, the measurement of optical properties of TGS solutions in water is discussed. This data is needed in order to interpret interferometric studies of mass transport through the TGS solution during the growth phase of the flight experiment. In particular, refractive index data is obtained for a wide range of temperatures and concentrations of TGS solutions. Absorbance measurements in the ultraviolet have also been made for the same samples.

Springer, J. M.↗
NASA NTRS1988

Research Reports: 1988 NASA/ASEE Summer Faculty Fellowship Program

The basic objectives are to further the professional knowledge of qualified engineering and science faculty members; to stimulate an exchange of ideas between participants and NASA: to enrich and refresh the research and teaching activities of the participants' institutions; and to contribute to the research objectives of the NASA centers. Topics addressed include: cryogenics; thunderstorm simulation; computer techniques; computer assisted instruction; system analysis weather forecasting; rocket engine design; crystal growth; control systems design; turbine pumps for the Space Shuttle Main engine; electron mobility; heat transfer predictions; rotor dynamics; mathematical models; computational fluid dynamics; and structural analysis.

Freeman, L. Michael↗
NASA NTRS1998

The Effect of Solution Conditions on the Nucleation Kinetics of Tetragonal Lysozyme Crystals

An understanding of protein crystal nucleation rates and the effect of solution conditions upon them, is fundamental to the preparation of protein crystals of the desired size and shape for X-ray diffraction analysis. The ability to predict the effect of supersaturation, temperature, pH and precipitant concentration on the number and size of crystals formed is of great benefit in the pursuit of protein structure analysis. In this study we experimentally examine the effect of supersaturation, temperature, pH and sodium chloride concentration on the nucleation rate of tetragonal chicken egg white lysozyme crystals. In order to do this batch crystallization plates were prepared at given solution concentrations and incubated at three different temperatures over the period of one week. The number of crystals per well with their size and dimensions were recorded and correlated against solution conditions. Duplicate experiments indicate the reproducibility of the technique. Although it is well known that crystal numbers increase with increasing supersaturation, large changes in crystal number were also correlated against solution conditions of temperature, pH and salt concentration over the same supersaturation ranges. Analysis of these results enhance our understanding of the effect of solution conditions such as the dramatic effect that small changes in charge and ionic strength can have on the number of tetragonal lysozyme crystals that form and grow in solution.

Judge, Russell A.↗
NASA NTRS2002

Study of Fluid Flow Control in Protein Crystallization using Strong Magnetic Fields

An important component in biotechnology, particularly in the area of protein engineering and rational drug design is the knowledge of the precise three-dimensional molecular structure of proteins. The quality of structural information obtained from X-ray diffraction methods is directly dependent on the degree of perfection of the protein crystals. As a consequence, the growth of high quality macromolecular crystals for diffraction analyses has been the central focus for biochemists, biologists, and bioengineers. Macromolecular crystals are obtained from solutions that contain the crystallizing species in equilibrium with higher aggregates, ions, precipitants, other possible phases of the protein, foreign particles, the walls of the container, and a likely host of other impurities. By changing transport modes in general, i.e., reduction of convection and sedimentation, as is achieved in "microgravity", researchers have been able to dramatically affect the movement and distribution of macromolecules in the fluid, and thus their transport, formation of crystal nuclei, and adsorption to the crystal surface. While a limited number of high quality crystals from space flights have been obtained, as the recent National Research Council (NRC) review of the NASA microgravity crystallization program pointed out, the scientific approach and research in crystallization of proteins has been mainly empirical yielding inconclusive results. We postulate that we can reduce convection in ground-based experiments and we can understand the different aspects of convection control through the use of strong magnetic fields and field gradients. Whether this limited convection in a magnetic field will provide the environment for the growth of high quality crystals is still a matter of conjecture that our research will address. The approach exploits the variation of fluid magnetic susceptibility with concentration for this purpose and the convective damping is realized by appropriately positioning the crystal growth cell so that the magnetic susceptibility force counteracts terrestrial gravity. The general objective is to test the hypothesis of convective control using a strong magnetic field and magnetic field gradient and to understand the nature of the various forces that come into play. Specifically we aim to delineate causative factors and to quantify them through experiments, analysis and numerical modeling. Once the basic understanding is obtained, the study will focus on testing the hypothesis on proteins of pyruvate dehydrogenase complex (PDC), proteins E1 and E3. Obtaining high crystal quality of these proteins is of great importance to structural biologists since their structures need to be determined. Specific goals for the investigation are: 1. To develop an understanding of convection control in diamagnetic fluids with concentration gradients through experimentation and numerical modeling. Specifically solutal buoyancy driven convection due to crystal growth will be considered. 2. To develop predictive measures for successful crystallization in a magnetic field using analyses and numerical modeling for use in future protein crystal growth experiments. This will establish criteria that can be used to estimate the efficacy of magnetic field flow damping on crystallization of candidate proteins. 3. To demonstrate the understanding of convection damping by high magnetic fields to a class of proteins that is of interest and whose structure is as yet not determined. 4. To compare quantitatively, the quality of the grown crystals with and without a magnetic field. X-ray diffraction techniques will be used for the comparative studies. In a preliminary set of experiments, we studied crystal dissolution effects in a 5 Tesla magnet available at NASA Marshall Space Flight Center (MSFC). Using a Schlieren setup, a 1mm crystal of Alum (Aluminum-Potassium Sulfate) was introduced in a 75% saturated solution and the resulting dissolution plume was observed. The experiment was conducted both in the presence and absence of a magnetic field gradient. The magnet produces a gradient field of approx. 1 Tesla2/cm. Image analysis of the recorded images indicated an enhanced plume velocity that was of the order of the measurement limit. For this experiment, both the gradient and gravity fields are in the same direction resulting in an enhanced effective gravity that tends to accelerate the observed plume velocity. While the results are not conclusive, pending further tests, it clearly points out the inadequacy of the MSFC magnet for conducting protein crystallization experiments and the need for a stronger magnet. In spacebased experiments, however, where the gravitational effects are small, only a weak magnetic field will be required to control or mitigate the effects of convective contamination.

Ramachandran, Narayanan↗
NASA NTRS2009

Influence of Containment on Defects in GeSi Crystals

Crystals grown without being in contact with a container have superior quality to otherwise similar crystals grown in direct contact with a container, especially with respect to impurity incorporation, formation of dislocations, and residual stress in crystals. "Detached" or "dewetted" Bridgman growth is similar to regular Bridgman growth in that most of the melt is in contact with the crucible wall, but the crystal is separated from the wall by a small gap, typically of the order of 10(exp -5) m. A small meniscus bridges the gap between the top of the crystal and the wall. Key parameters involved in achieving detached growth are the contact angle between the melt and crucible and the pressure differential across the meniscus. Sessile drop measurements were used to determine the wetting angles of Ge(sub 1-x)Si(sub x) melts on a variety of substrates and found that the highest wetting angles were achieved with pyrolitic boron nitride (pBN). GeSi crystals have been repeatedly grown detached in pBN crucibles but only occasionally in crucibles with lower wetting angles. Experiments have been conducted to assess the effect of pressure differential across the meniscus in sealed crucibles. This was done by adjusting the temperature profile after partial melting of the starting material. In a separate set of experiments, the pressure was controlled by connecting the volume below the meniscus to a regulated gas supply. The experiments were in agreement with calculations which predicted that stable detachment will only occur in crucibles with a low wetting angle over a relatively narrow range of pressure differential. Detached-grown crystals exhibited superior structural quality as evidenced by measurements of etch pit density, synchrotron white beam X-ray topography and double axis X-ray diffraction.

Volz, M. P.↗
NASA NTRS2005

Stability of Magnetically-Suppressed Solutal Convection In Protein Crystal Growth

The effect of convection during the crystallization of proteins is not very well understood. In a gravitational field, convection is caused by crystal sedimentation and by solutal buoyancy induced flow and these can lead to crystal imperfections. While crystallization in microgravity can approach diffusion limited growth conditions (no convection), terrestrially strong magnetic fields can be used to control fluid flow and sedimentation effects. In this work, a theory is presented on the stability of solutal convection of a magnetized fluid in the presence of a magnetic field. The requirements for stability are developed and compared to experiments performed within the bore of a superconducting magnet. The theoretical predictions are in good agreement with the experiments and show solutal convection can be stabilized if the surrounding fluid has larger magnetic susceptibility and the magnetic field has a specific structure. Discussion on the application of the technique to protein crystallization is also provided.

Leslie, F. W.↗
NASA NTRS2010

Compact Radiative Control Structures for Millimeter Astronomy

We have designed, fabricated, and tested compact radiative control structures, including antireflection coatings and resonant absorbers, for millimeter through submillimeter wave astronomy. The antireflection coatings consist of micromachined single crystal silicon dielectric sub-wavelength honeycombs. The effective dielectric constant of the structures is set by the honeycomb cell geometry. The resonant absorbers consist of pieces of solid single crystal silicon substrate and thin phosphorus implanted regions whose sheet resistance is tailored to maximize absorption by the structure. We present an implantation model that can be used to predict the ion energy and dose required for obtaining a target implant layer sheet resistance. A neutral density filter, a hybrid of a silicon dielectric honeycomb with an implanted region, has also been fabricated with this basic approach. These radiative control structures are scalable and compatible for use large focal plane detector arrays.

Brown, Ari D.↗
NASA NTRS1994

Orbital processing of high-quality CdTe compound semiconductors

CdZnTe crystals were grown in one-g and in micro-g for comparative analysis. The two micro-g crystals were grown in the Crystal Growth Furnace during the First United States Microgravity Laboratory mission (USML-1). The samples were analyzed for chemical homogeneity, structural perfection, and optoelectronic performance (infrared transmission). Fourier Transform Infrared (FTIR) transmission of both ground and flight materials showed that the infrared transmission was close to theoretical, 63% versus 66%, suggesting that the material was close to the stochiometric composition during both the ground and flight experiments. Infrared microscopy confirmed that the principal precipitates were Te and their size (1-10 microns) and density suggested that the primary flight and ground base samples experienced similar cooling rates. Macrosegregation was predicted, using scaling analysis, to be low even in one-g crystals and this was confirmed experimentally, with nearly diffusion controlled growth achieved even in the partial mixing regime on the ground. Radial segregation was monitored in the flight samples and was found to vary with fraction solidified, but was disturbed due to the asymmetric grvitational and thermal fields experienced by the flight samples. The flight samples, however, were found to be much higher in structural perfection than the ground samples produced in the same furnace under identical growth conditions except for the gravitational level. Rocking curve widths were found to be substantially reduced, from 20/35 (one-g) to 9/20 (micro-g) for the best regions of the crystals. The full width at half maximum (FWHM) of 9 arc seconds is as good as the best reported terrestrially for this material. The ground samples were found to have a fully developed mosaic structure consisting of subgrains, whereas the flight sample dislocations were discrete and no mosaic substructure was evident. The defect density was reduced from 50-100,000 (one-g) to 500-25000 EPD (micro-g). These results were confirmed using rocking curve analysis, synchrotron topography, and etch pit analysis. The low dislocation density is thought to have resulted from the near-absence of hydrostatic pressure which allowed the melt to solidify with minimum or no wall contact, resulting in very low stress being exerted on the crystal during growth or during post-solidification cooling.

Larson, David J., Jr.↗
NASA NTRS2001

The gating mechanism of the large mechanosensitive channel MscL

The mechanosensitive channel of large conductance, MscL, is a ubiquitous membrane-embedded valve involved in turgor regulation in bacteria. The crystal structure of MscL from Mycobacterium tuberculosis provides a starting point for analysing molecular mechanisms of tension-dependent channel gating. Here we develop structural models in which a cytoplasmic gate is formed by a bundle of five amino-terminal helices (S1), previously unresolved in the crystal structure. When membrane tension is applied, the transmembrane barrel expands and pulls the gate apart through the S1-M1 linker. We tested these models by substituting cysteines for residues predicted to be near each other only in either the closed or open conformation. Our results demonstrate that S1 segments form the bundle when the channel is closed, and crosslinking between S1 segments prevents opening. S1 segments interact with M2 when the channel is open, and crosslinking of S1 to M2 impedes channel closing. Gating is affected by the length of the S1-M1 linker in a manner consistent with the model, revealing critical spatial relationships between the domains that transmit force from the lipid bilayer to the channel gate.

Non-NASA Center↗
NASA NTRS2005

Fabrication and Probabilistic Fracture Strength Prediction of High-Aspect-Ratio Single Crystal Silicon Carbide Microspecimens With Stress Concentration

Single crystal silicon carbide micro-sized tensile specimens were fabricated with deep reactive ion etching (DRIE) in order to investigate the effect of stress concentration on the room-temperature fracture strength. The fracture strength was defined as the level of stress at the highest stressed location in the structure at the instant of specimen rupture. Specimens with an elliptical hole, a circular hole, and without a hole (and hence with no stress concentration) were made. The average fracture strength of specimens with a higher stress concentration was larger than the average fracture strength of specimens with a lower stress concentration. Average strength of elliptical-hole, circular-hole, and without-hole specimens was 1.53, 1.26, and 0.66 GPa, respectively. Significant scatter in strength was observed with the Weibull modulus ranging between 2 and 6. No fractographic examination was performed but it was assumed that the strength controlling flaws originated from etching grooves along the specimen side-walls. The increase of observed fracture strength with increasing stress concentration was compared to predictions made with the Weibull stress-integral formulation by using the NASA CARES/Life code. In the analysis isotropic material and fracture behavior was assumed - hence it was not a completely rigorous analysis. However, even with these assumptions good correlation was achieved for the circular-hole specimen data when using the specimen data without stress concentration as a baseline. Strength was over predicted for the elliptical-hole specimen data. Significant specimen-to-specimen dimensional variation existed in the elliptical-hole specimens due to variations in the nickel mask used in the etching. To simulate the additional effect of the dimensional variability on the probabilistic strength response for the single crystal specimens the ANSYS Probabilistic Design System (PDS) was used with CARES/Life.

Nemeth, Noel N.↗
NASA NTRS1982

Coupling between the nickel-carbon and carbon-oxygen stretch motion in NiCO

Linear-combination-of-Gaussian-type-orbital (LCGTO) X-alpha calculations are performed on NiCO for various linear Ni-CO and NiC-O bond distances. The basis sets used are moderately large, approximately double zeta, and thus are fairly accurate within the X-alpha approximation. The electronic structure and equilibrium bond distances are consistent with recent CI calculations, indicating a much stronger Ni-CO bond than occurs in Ni(CO)4. The calculations agree to within 100/cm with the experimentally observed NiC-O stretch frequency. The Ni-CO stretch is predicted to occur at 656/cm, although at an intensity that is 640 times less. Compared with experimental results for CO adsorbed on single crystal Ni(100), the computed vibrational frequencies and intensities are less appropriate than the relevant experimental values for Ni(CO)4. This is interpreted to mean that an accurate description of the electronic structure of the nickel atom participating directly in the surface bond requires proper accounting of the bonds to its other nearest neighbors.

Dunlap, B. I.↗
NASA NTRS2002

Reliability Analysis of Brittle Material Structures - Including MEMS(?) - With the CARES/Life Program

Brittle materials are being used, or considered, for a wide variety of high tech applications that operate in harsh environments, including static and rotating turbine parts. thermal protection systems, dental prosthetics, fuel cells, oxygen transport membranes, radomes, and MEMS. Designing components to sustain repeated load without fracturing while using the minimum amount of material requires the use of a probabilistic design methodology. The CARES/Life code provides a general-purpose analysis tool that predicts the probability of failure of a ceramic component as a function of its time in service. For this presentation an interview of the CARES/Life program will be provided. Emphasis will be placed on describing the latest enhancements to the code for reliability analysis with time varying loads and temperatures (fully transient reliability analysis). Also, early efforts in investigating the validity of using Weibull statistics, the basis of the CARES/Life program, to characterize the strength of MEMS structures will be described as as well as the version of CARES/Life for MEMS (CARES/MEMS) being prepared which incorporates single crystal and edge flaw reliability analysis capability. It is hoped this talk will open a dialog for potential collaboration in the area of MEMS testing and life prediction.

Nemeth, Noel N.↗