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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Multiscale Modeling of Grain Boundaries in ZrB2: Structure, Energetics, and Thermal Resistance

A combination of ab initio, atomistic and finite element methods (FEM) were used to investigate the structures, energetics and lattice thermal conductance of grain boundaries for the ultra high temperature ceramic ZrB2. Atomic models of idealized boundaries were relaxed using density functional theory. Information about bonding across the interfaces was determined from the electron localization function. The Kapitza conductance of larger scale versions of the boundary models were computed using non-equilibrium molecular dynamics. The interfacial thermal parameters together with single crystal thermal conductivities were used as parameters in microstructural computations. FEM meshes were constructed on top of microstructural images. From these computations, the effective thermal conductivity of the polycrystalline structure was determined.

Lawson, John W.↗
NASA NTRS2007

Modeling Carbon and Hydrocarbon Molecular Structures in EZTB

A software module that models the electronic and mechanical aspects of hydrocarbon molecules and carbon molecular structures on the basis of first principles has been written for incorporation into, and execution within, the Easy (Modular) Tight-Binding (EZTB) software infrastructure, which is summarized briefly in the immediately preceding article. Of particular interest, this module can model carbon crystals and nanotubes characterized by various coordinates and containing defects, without need to adjust parameters of the physical model. The module has been used to study the changes in electronic properties of carbon nanotubes, caused by bending of the nanotubes, for potential utility as the basis of a nonvolatile, electriccharge- free memory devices. For example, in one application of the module, it was found that an initially 50-nmlong carbon, (10,10)-chirality nanotube, which is a metallic conductor when straight, becomes a semiconductor with an energy gap of .3 meV when bent to a lateral displacement of 4 nm at the middle.

Lee, Seungwon↗
NASA NTRS1997

Optical Characterization and 2,525 micron Lasing of Cr(2+):Cd(0.85)Mn(0.15)Te

Transition metal doped solids are of significant current interest for the development of tunable solid-state lasers for the near and mid-infrared (1-4 pm) spectral region. Applications of these lasers include basic research in atomic, molecular, and solid-state physics, optical communication, medicine, and environmental studies of the atmosphere. In transition metal based laser materials, absorption and emission of light arises from electronic transitions between crystal field split energy levels of 3d transition metal ions. The optical spectra generally exhibit broad bands due to the strong interaction between dopant and host (electron-phonon coupling). Broad emission bands offer the prospect of tunable laser activity over a wide wavelength range, e.g. the tuning range of Ti:Sapphire extends from 700-1100 run. The only current transition metal laser operating in the mid-infrared wavelength region (1.8-2.4 micro-m) is CO(2+):MgF2, but its performance is severely limited due to strong nonradiative decay at room temperature. Based on lifetime data, the quantum efficiency is estimated to be less than 3 deg/0 11,21. In general, the probability for non-radiative decay via multi-phonon relaxation increases with decreasing energy gap between ground and excited state. Therefore, efficient transition metal lasers beyond -1.6 micro-m are rare. Recently, tunable laser activity around 2.3 micro-m was observed from Cr doped ZnS and ZnSe. The new lasing center in these materials was identified as Cr(2+) occupying the tetrahedral Zn site. Tetrahedrally coordinated optical centers are rather unusual among transition metal lasers. Their potential usefulness, however, has been demonstrated by the recent development of near infrared laser materials such as Cr:forsterite and Cr:YAG, which are based on tetrahedrally coordinated Cr(4+) ions. According to the Laporte selection rule, electric-dipole transition within the optically active 3d-electron shells are parity forbidden. However, a static acentric electric crystal field or the coupling of asymmetric phonons can force electric-dipole transitions by the admixture of wave functions with opposite parity. Tetrahedral sites lack inversion symmetry which provides the odd-parity field necessary to relax the parity selection rule. Therefore, high absorption and emission cross sections are observed. An enhanced radiative emission rate is also expected to reduce the detrimental effect of non-radiative decay. Motivated by the initial results on Cr doped ZnS and ZnSe, we have started a comprehensive effort to study Cr(2+) doped II-VI semiconductors for solid-state laser applications. In this paper we present the optical properties and the demonstration of mid-infrared lasing from Cr doped Cd(0.85)Mn(0.15)Te.

Davis, V. R.↗
NASA NTRS1985

Studies of molecular properties of polymeric materials: Aerospace environmental effects on three linear polymers

The development of crystal handling techniques for reflection infrared spectroscopy and methods for the fabrication and testing of tensile specimens are discussed. Data from mechanical, ac and dc electrical, and electron paramagnetic resonance studies conducted to determine the effects of 0.1-MeV and 1.0-MeV electron radiation on Mylar, Kapton, Ultem, and metal-doped Ultem are presented. Total doses ranging from 1 X 10 to the 8 rads to 1 X 10 to the 10 rads and dose rates from 5 X 10 to the 7 rads/hr to 1 X 10 to the 9 rads/hr were employed. The results of a study on the effects of aircraft service-environment fluids on Ultem are also reported. The weights and mechanical properties of Ultem were evaluated before and after exposure to water, JP4, Skydrol, an antifreeze, and a paint stripper.

Harries, W. L.↗
NASA NTRS1987

Theoretical and material studies on thin-film electroluminescent devices

The effect of surface nucleation processes on the quality of ZnS layers grown on (001) GaAs substrates by molecular beam epitaxy is reported. Reflection high energy electron diffraction indicated that nucleation at high temperatures produced more planar surfaces than nucleation at low temperatures, but the crystalline quality as accessed by x ray double crystal diffractometry is relatively independent of nucleation temperature. A critical factor in layer quality was the initial roughness of the GaAs surfaces.

Summers, C. J.↗
NASA NTRS1998

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

Interest in optical devices which can operate in the visible spectrum has motivated research interest in the II-VI wide band gap semiconductor materials. The recent challenge for semiconductor opto-electronics is the development of a laser which can operate at short visible wavelengths, In the past several years, major advances in thin film technology such as molecular beam epitaxy and metal organic chemical vapor deposition have demonstrated the applicability of II-VI materials to important devices such as light-emitting diodes, lasers, and ultraviolet detectors.The demonstration of its optical bistable properties in bulk and thin film forms also make ZnSe a possible candidate material for the building blocks of a digital optical computer. Despite this, developments in the crystal growth of bulk II-VI semiconductor materials has not advanced far enough to provide the low price, high quality substrates needed for the thin film growth technology. The electrical and optical properties of semiconductor materials depend on the native point defects, (the deviation from stoichiometry), and the impurity or dopant distribution. To date, the bulk growth of ZnSe substrates has been plagued with problems related to defects such as non-uniform distributions of native defects, impurities and dopants, lattice strain, dislocations, grain boundaries, and second phase inclusions which greatly effect the device performance. In the bulk crystal growth of some technologically important semiconductors, such as ZnTe, CdS, ZnSe and ZnS, vapor growth techniques have significant advantages over melt growth techniques due to the high melting points of these materials.

Su, Ching-Hua↗
NASA NTRS1988

Molecular beam epitaxial growth and structural characterization of ZnS on (001) GaAs

The effect of surface nucleation processes on the quality of ZnS layers grown on (001) GaAs substrates by molecular beam epitaxy is reported. Reflection high energy electron diffraction indicated that nucleation at high temperatures produced more planar surfaces than nucleation at low temperatures, but the crystalline quality as assessed by X-ray double crystal diffractometry is relatively independent of nucleation temperature. A critical factor in layer quality was the initial roughness of the GaAs surfaces.

Benz, R. G., II↗
NASA NTRS2004

Intricate Crystal Structure of Dihydrolipoamide Dehydrogenase (E3) with its Binding Protein: Multiple Copies, Dynamic and Static Disorders

Human E3 and binding protein E3BP are two components of the pyruvate dehydrogenase complex. Crystallization of E3 with 221-amino acid fragment of E3BP (E3BPdd) led to crystals that diffracted to a resolution of 2.6 Angstroms. Structure determination involved molecular replacement using a dimer of E3 homolog as a search model and de novo building of the E3BPdd peptide. Solution was achieved by inclusion of one E3 dimer at a time, followed by refinement until five E3 dimers were located. This complete content of E3 provided electron density maps suitable for tracing nine peptide chains of E3BPdd, eight of them being identified with partial occupancies. Final content of the asymmetric unit consists of five E3 dimers, each binding one E3BPdd molecule. In four of these molecular complexes, E3BPdd is in static disorder resulting in E3BPdd binding to either one or the other monomer of the E3 dimer. However, E3BPdd of the fifth E3 dimer forms specific contacts that lock it at one monomer. In addition to this static disorder, E3BPdd reveals high mobility in the limited space of the crystal lattice. Support from NIH and NASA.

Makal, A.↗
NASA NTRS1974

Investigations in space-related molecular biology

Improved instrumentation and preparation techniques for high resolution, high voltage cryo-electron microscopic and diffraction studies on terrestrial and extraterrestrial specimens are reported. Computer correlated ultrastructural and biochemical work on hydrated and dried cell membranes and related biological systems provided information on membrane organization, ice crystal formation and ordered water, RNA virus linked to cancer, lunar rock samples, and organometallic superconducting compounds. Apollo 11, 12, 14, and 15 specimens were analyzed

Fernandez-Moran, H.↗
NASA NTRS1989

Growth of single-crystal columns of CoSi2 embedded in epitaxial Si on Si(111) by molecular beam epitaxy

The codeposition of Si and Co on a heated Si(111) substrate is found to result in epitaxial columns of CoSi2 if the Si:Co ratio is greater than approximately 3:1. These columns are surrounded by an Si matrix which shows bulk-like crystalline quality based on transmission electron microscopy and ion channeling. This phenomenon has been studied as functions of substrate temperature and Si:Co ratio. Samples with columns ranging in average diameter from approximately 25 to 130 nm have been produced.

Fathauer, R. W.↗
NASA NTRS2000

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

Interest in optical devices which can operate in the visible spectrum has motivated research interest in the II-VI wide band gap semiconductor materials. The recent challenge for semiconductor opto-electronics is the development of a laser which can operate at short visible wavelengths. In the past several years, major advances in thin film technology such as molecular beam epitaxy and metal organic chemical vapor deposition have demonstrated the applicability of II-VI materials to important devices such as light-emitting diodes, lasers, and ultraviolet detectors. With an energy gap of 2.7 eV at room temperature, and an efficient band- to-band transition, ZnSe has been studied extensively as the primary candidate for a blue light emitting diode for optical displays, high density recording, and military communications. By employing a ternary or quaternary system, the energy band gap of II-VI materials can be tuned to a specific range. While issues related to the compositional inhomogeneity and defect incorporation are still to be fully resolved, ZnSe bulk crystals and ZnSe-based heterostructures such as ZnSe/ZnSeS, ZnSe/ZnCdSe and ZnCdSe/ZnSeS have showed photopumped lasing capability in the blue-green region at a low threshold power and high temperatures. The demonstration of its optical bistable properties in bulk and thin film forms also make ZnSe a possible candidate material for the building blocks of a digital optical computer. Despite this, developments in the crystal growth of bulk H-VI semiconductor materials has not advanced far enough to provide the low price, high quality substrates needed for the thin film growth technology.

Su, Ching-Hua↗
NASA NTRS2014

Magnetite as Possible Template for the Synthesis of Chiral Organics in Carbonaceous Chondrites

The main goal of the Japanese Aerospace Ex-ploration Agency (JAXA) Hayabusa-2 mission is to visit and return to Earth samples of a C-type asteroid (162173) 1999 JU3 in order to understand the origin and nature of organic materials in the Solar System. Life on Earth shows preference towards the set of organics with particular spatial arrangements, this 'selectivity' is a crucial criterion for life. With only rare exceptions, life 'determines' to use the left- (L-) form over the right- (D-) form of amino acids, resulting in a L-enantiomeric excess (ee). Recent studies have shown that L-ee is found within the alpha-methyl amino acids in meteorites [1, 2], which are amino acids with rare terrestrial occurrence, and thus point towards a plausible abiotic origin for ee. One of the proposed origins of chiral asymmetry of amino acids in meteorites is their formation with the presence of asymmetric catalysts [3]. The catalytic mineral grains acted as a surface at which nebular gases (CO, H2 and NH3) were allowed to condense and react through Fisher Tropsch type (FTT) syntheses to form the organics observed in meteorites [4]. Magnetite is shown to be an effective catalyst of the synthesis of amino acids that are commonly found in meteorites [5]. It has also taken the form as spiral magnetites (a.k.a. 'plaquettes'), which were found in various carbonaceous chondrites (CCs), including C2s Tagish Lake and Esseibi, CI Orgueil, and CR chondrites [e.g., 6, 7, 8]. In addition, L-ee for amino acids are common in the aqueously altered CCs, as opposed to the unaltered CCs [1]. It seems possible that the synthesis of amino acids with chiral preferences is correlated to the alteration process experienced by the asteroid parent body, and related to the configuration of spiral magnetite catalysts. Since C-type asteroids are considered to be enriched in organic matter, and the spectral data of 1999 JU3 indicates a certain de-gree of aqueous alteration [9], the Hayabusa-2 mission serves as a perfect chance to attest this argument. In order to understand the distribution of spiral magnetites among different meteorite classes, as well as to investigate their spiral configurations and correlation to molecular asymmetry, we observed polished thin sections of CCs using scanning electron microscope (SEM) imaging. Individual magnetite grains were picked, embedded in epoxy, thin-sectioned using an ultra-microtome, and studied with electron backscatter diffraction (EBSD) in order to reconstruct the crystal orientation along the stack of magnetite disks.

Chan, Q. H. S.↗
NASA NTRS2020

Ultrafast Melting at Metal-Semiconductor Interfaces: A Molecular Dynamics Study

Quantifying the thermodynamics of interfacial melting is important for several applications such as laser machining and designing radiation hardened electronic devices. Due to the short time and length scales that are involved in the process, molecular simulations provide an ideal path for understating the interfacial melting phenomena. In this work we investigate tungsten (W) – silicon carbide (SiC) interfaces which are relevant in modern high-power electronic devices. Classical molecular dynamics simulations along with the two-temperature model (TTM) were used to study the radiation induced melting of the interface while a neural network-based machine learning framework was used to track the transient re-crystallization process. The damage endured by the semiconductor at the interface following the radiation event is discussed in detail while the re-crystallization of the metal is described in terms of the classical nucleation theory.

Ashwin Ravichandran↗
NASA NTRS1991

Protein crystal growth in microgravity

A series of protein-crystal growth experiments were performed on Space Shuttle flight STS-26 in September 1988 and STS-29 in March 1989. These proteins had been studied extensively in crystal-growth experiments on earth prior to the microgravity experiments. For those proteins which produced crystals of adequate size, 3D intensity data sets with electronic area detector systems were collected. Comparisons show that the microgravity-grown crystals of these proteins are larger, display more uniform morphologies, and yield diffraction data to significantly higher resolutions. Analyses of the 3D data sets indicate that the space-grown crystals are more highly ordered at the molecular level than their earth-grown counterparts.

Snyder, Robert↗
NASA NTRS1989

Pulsed Molecular Beams For Growth Of InAs On GaAs

Pauses for annealing reduce number of defects. Deposition process that includes pulsed molecular beams produces high-quality epitaxial layers of indium arsenide on gallium arsenide substrates. Layers made as much as 30 atoms thick without introducing excessive numbers of dislocations, despite 7.4-percent mismatch between InAs and GaAs crystal lattices. Layers offer superior electrical properties in such devices as optically addressed light modulators, infrared sensors, semiconductor lasers, and high-electron-mobility transistors. Technique applicable to other epitaxial systems in which lattices highly mismatched.

Grunthaner, Frank J.↗
NASA NTRS1990

U.S.-Japan Workshop on Smart/Intelligent Materials and Systems, Honolulu, HI, Mar. 19-23, 1990, Proceedings

Topics presented include the concept of intelligent materials, the molecular engineering of channel proteins, the prospects, limitations, and requirements of intelligent micro motion systems, the modeling of a shape memory integrated actuator for vibration control of large space structures, and intelligent materials for future electronics. Also presented are the slewing of an active structure, the health monitoring of control system components, the numerical modeling of the microstructure of crystals with symmetry-related variants, and the intelligent material system concept.

Ahmad, Iqbal↗
NASA NTRS2003

Artifacts for Calibration of Submicron Width Measurements

Artifacts that are fabricated with the help of molecular-beam epitaxy (MBE) are undergoing development for use as dimensional calibration standards with submicron widths. Such standards are needed for calibrating instruments (principally, scanning electron microscopes and scanning probe microscopes) for measuring the widths of features in advanced integrated circuits. Dimensional calibration standards fabricated by an older process that involves lithography and etching of trenches in (110) surfaces of single-crystal silicon are generally reproducible to within dimensional tolerances of about 15 nm. It is anticipated that when the artifacts of the present type are fully developed, their critical dimensions will be reproducible to within 1 nm. These artifacts are expected to find increasing use in the semiconductor-device and integrated- circuit industries as the width tolerances on semiconductor devices shrink to a few nanometers during the next few years. Unlike in the older process, one does not rely on lithography and etching to define the critical dimensions. Instead, one relies on the inherent smoothness and flatness of MBE layers deposited under controlled conditions and defines the critical dimensions as the thicknesses of such layers. An artifact of the present type is fabricated in two stages (see figure): In the first stage, a multilayer epitaxial wafer is grown on a very flat substrate. In the second stage, the wafer is cleaved to expose the layers, then the exposed layers are differentially etched (taking advantage of large differences between the etch rates of the different epitaxial layer materials). The resulting structure includes narrow and well-defined trenches and a shelf with thicknesses determined by the thicknesses of the epitaxial layers from which they were etched. Eventually, it should be possible to add a third fabrication stage in which durable, electronically inert artifacts could be replicated in diamondlike carbon from a master made by MBE and etching as described above.

Grunthaner, Frank↗