Atomic Scale Modeling of Microstructural Features and Defects in Shape Memory Alloys
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Gabriel Plummer↗
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Defect Structure of Beta NiAl Using the BFS Method for Alloys
The semiempirical BFS method for alloys is generalized by replacing experimental input with first-principles results thus allowing for the study of complex systems. In order to examine trends and behavior of a system in the vicinity of a given point of the phase diagram a search procedure based on a sampling of selected configurations is employed. This new approach is applied to the study of the beta phase of the Ni-Al system, which exists over a range of composition from 45-60 at.% Ni. This methodology results in a straightforward and economical way of reproducing and understanding the basic features of this system. At the stoichiometric composition, NiAl should exist in a perfectly ordered B2 structure. Ni-rich alloys are characterized by antisite point defects (with Ni atoms in the Al sites) with a decrease in lattice parameters. On the Al-rich side of stoichiometry there is a steep decrease in lattice parameter and density with increasing Al content. The presence of vacancies in Ni sites would explain such behavior. Recent X-ray diffraction experiments suggest a richer structure: the evidence, while strongly favoring the presence of vacancies in Ni sites, also suggests the possibility of some vacancies in Al sites in a 3:1 ratio. Moreover, local ordering of vacant sites may be preferred over a random distribution of individual point defects.
Bozzolo, Guillermo↗
Jet-resolved vibronic structure in the higher excited states of N2O - Ultraviolet three-photon absorption spectroscopy from 80,000 to 90,000/cm
Ionization-detected UV multiphoton absorption spectroscopy of the excited states of N2O is presented, showing Rydberg structure within 20,000/cm of the first ionization threshold. Despite evidence for strong Rydberg-continuum coupling in the form of broadened bands and Fano line-shapes, the Rydberg structure persists, with atomic-like quantum defects and vibration structure well-matched with that of the ion. In the most clearly resolved spectrum, corresponding to the 3p(delta)1Pi state, Renner-Teller and Herzberg-Teller coupling of electronic and vibrational angular momentum are revealed. It is suggested that these mixings are properties of the N2O(+)Pi ion core.
Patsilinakou, E.↗
Monte Carlo Computational Modeling of the Energy Dependence of Atomic Oxygen Undercutting of Protected Polymers
A Monte Carlo computational model has been developed which simulates atomic oxygen attack of protected polymers at defect sites in the protective coatings. The parameters defining how atomic oxygen interacts with polymers and protective coatings as well as the scattering processes which occur have been optimized to replicate experimental results observed from protected polyimide Kapton on the Long Duration Exposure Facility (LDEF) mission. Computational prediction of atomic oxygen undercutting at defect sites in protective coatings for various arrival energies was investigated. The atomic oxygen undercutting energy dependence predictions enable one to predict mass loss that would occur in low Earth orbit, based on lower energy ground laboratory atomic oxygen beam systems. Results of computational model prediction of undercut cavity size as a function of energy and defect size will be presented to provide insight into expected in-space mass loss of protected polymers with protective coating defects based on lower energy ground laboratory testing.
Banks, Bruce A.↗
Atomic oxygen protective coating with resistance to undercutting at defect sites
Structures composed at least partially of an organic substrate may be protected from oxidation by applying a catalyst onto said substrate for promoting the combination of atomic oxygen to molecular oxygen. The structure may also be protected by applying both a catalyst and an atomic oxygen shielding layer onto the substrate. The structures to be protected include spacecraft surfaces.
Banks, Bruce A.↗
The Dependence of Atomic Oxygen Undercutting of Protected Polyimide Kapton(tm) H upon Defect Size
Understanding the behavior of polymeric materials when exposed to the low-Earth-orbit (LEO) environment is important in predicting performance characteristics such as in-space durability. Atomic oxygen (AO) present in LEO is known to be the principal agent in causing undercutting erosion of SiO(x) protected polyimide Kapton(R) H film, which serves as a mechanically stable blanket material in solar arrays. The rate of undercutting is dependent on the rate of arrival, directionality and energy of the AO with respect to the film surface. The erosion rate also depends on the distribution of the size of defects existing in the protective coating. This paper presents results of experimental ground testing using low energy, isotropic AO flux together with numerical modeling to determine the dependence of undercutting erosion upon defect size.
Snyder, Aaron↗
Molecular dynamics investigation of radiation damage in semiconductors
Results of a molecular dynamics investigation of the effects of radiation damage on the crystallographic structure of semiconductors are reported. Particular cosiderastion is given to the formation of point defects and small defect complexes in silicon at the end of a radiation-damage cascade. The calculations described make use of the equivalent crystal theory of Smith and Banerjea (1988). Results on the existence of an atomic displacement threshold, the defect formation energy, and some crystallographic information on the defects observed are reported.
Good, Brian S.↗
Molecular-Resolution Atomic Force Microscopy Movies of Step Propragation around Surface Defects and Impurities
No abstract available
Yau, S.-T.↗
Distorted Perovskites for High Voltage Dielectric Capacitors
There are several mechanisms which have been proposed for the existence of colossal dielectric constant in the class of perovskite calcium copper titanate (CaCu3Ti4O12 or CCTO) materials. Researches indicate that existence of twinning parallel to (100) (001) and (010) planes causes planar defects and causes changes in local electronic structure. This change can cause insulating barriers locally which contribute to the large dielectric values irrespective of processing. The combination of insulating barriers, defects and displacements caused by twinning have been attributed to the generation of large dielectric constant in CCTO. To examine some of these arguments some researchers replaced Ca with other elements and evaluated this concept. In this study we present the synthesis and characterization of Ga2/3Cu3Ti4O12-xNx (GCTON) material. This provides both distortion due to atomic size difference and defects due to insertion of nitrogen. The morphology of the compound was determined to show that processing has tremendous effect on the dielectric values. The resistivity of GCTON was several order higher than CCTO and dielectric constant was higher than 10,000.
Gill, Puneet↗
Enhancing The Hyperpolarizabilities Of Finite Polyenes
Improved strategy for exploiting unusual optical properties to enhance molecular hyperpolarizabilities by introducing "defect" quantum-mechanical states and produce molecules switched photochemically or electrochemically between states characterized by different second molecular hyperpolarizabilities. Strategy, conjugation and/or substitution defects, electrically neutral or charged dopant orimpurity atoms or groups thereof, incorporated into finite polyene. Defects in finite polyenes alter second molecular hyperpolarizabilities. Transient large second hyperpolarizabilities attainable in molecules of structure II.
Beratan, David N.↗
Low Earth orbital atomic oxygen micrometeoroid, and debris interactions with photovoltaic arrays
Polyimide Kapton solar array blankets can be protected from atomic oxygen in low earth orbit if SiO sub x thin film coatings are applied to their surfaces. The useful lifetime of a blanket protected in this manner strongly depends on the number and size of defects in the protective coatings. Atomic oxygen degradation is dominated by undercutting at defects in protective coatings caused by substrate roughness and processing rather than micrometeoroid or debris impacts. Recent findings from the Long Duration Exposure Facility (LDEF) and ground based studies show that interactions between atomic oxygen and silicones may cause grazing and contamination problems which may lead to solar array degradation.
Banks, Bruce A.↗
Protein Crystallization
Nucleation, growth and perfection of protein crystals will be overviewed along with crystal mechanical properties. The knowledge is based on experiments using optical and force crystals behave similar to inorganic crystals, though with a difference in orders of magnitude in growing parameters. For example, the low incorporation rate of large biomolecules requires up to 100 times larger supersaturation to grow protein, rather than inorganic crystals. Nucleation is often poorly reproducible, partly because of turbulence accompanying the mixing of precipitant with protein solution. Light scattering reveals fluctuations of molecular cluster size, its growth, surface energies and increased clustering as protein ages. Growth most often occurs layer-by-layer resulting in faceted crystals. New molecular layer on crystal face is terminated by a step where molecular incorporation occurs. Quantitative data on the incorporation rate will be discussed. Rounded crystals with molecularly disordered interfaces will be explained. Defects in crystals compromise the x-ray diffraction resolution crucially needed to find the 3D atomic structure of biomolecules. The defects are immobile so that birth defects stay forever. All lattice defects known for inorganics are revealed in protein crystals. Contribution of molecular conformations to lattice disorder is important, but not studied. This contribution may be enhanced by stress field from other defects. Homologous impurities (e.g., dimers, acetylated molecules) are trapped more willingly by a growing crystal than foreign protein impurities. The trapped impurities induce internal stress eliminated in crystals exceeding a critical size (part of mni for ferritin, lysozyme). Lesser impurities are trapped from stagnant, as compared to the flowing, solution. Freezing may induce much more defects unless quickly amorphysizing intracrystalline water.
Chernov, Alexander A.↗
Photon degradation effects in terrestrial solar cells
Reduction in cell output was observed in N(+)/P cells upon exposure to illumination or upon the application of a sufficiently high forward bias. Conversely, an enhancement in output was observed when P(+)/N cells were illuminated. Investigations performed on N(+)/P cells indicated that a recombination center located at E sub c - 0.37 eV in the forbidden band was responsible for the loss in output. The center was electrically inactive in its ground state but was activated either by raising the minority carrier quasi-Fermi level sufficiently close to the latent center energy level in the band gap, or by direct excitation of electrons from the valence band to the latent center level. The center was identified as a complex of a lattice defect and a silver atom or cluster of atoms.
Weizer, V. G.↗
Photon degradation effects in terrestrial solar cells
A certain type of photon degradation effect has been observed experimentally in n(+)/p solar cells. It is found that this effect is caused by a recombination center, the formation of which requires the simultaneous presence of a lattice defect and a silver atom or complex of atoms. The center is electrically active in its equilibrium state; the energy level of the inactive center is located in the band gap, 0.37 eV below the conduction band. Conversion to an active recombination center can be brought about either by raising the minority carrier quasi-Fermi level to coincide with the position of the latent center level in the band gap or by the direct excitation of electrons from the valence band to the latent center level. Photon degradation can be prevented either by preventing the introduction of silver through the use of a clean diffusion system and clean initial material or by eliminating lattice damage through sufficient surface material removal prior to diffusion while at the same time restricting diffusion temperatures to 875 C or below.
Weizer, V. G.↗
Photon-degradation effects in terrestrial silicon solar cells
The effect of instability in terrestrial solar cells and identification of mechanisms involved are presented. The effect is similar to photon-induced degradation in radiation-damaged space solar cells, with reduction in cell output in n(+)/p cells upon exposure to illumination or upon the application of a sufficiently high forward bias. It was found that the photon-degradation effect is caused by a recombination center identified as a complex of a lattice defect and a silver atom or cluster of atoms. The center is electrically inactive in its ground state but can be activated by raising the minority-carrier quasi-Fermi level to coincide with the position of the latent-center level in the band gap, or by direct excitation of electrons from the valence band to the latent-center level. Photon degradation can be prevented by avoiding the introduction of silver through the use of a clean diffusion system and clean initial material, or by eliminating lattice damage by sufficient surface material removal prior to diffusion and restricting diffusion temperatures to 875 C or below.
Weizer, V. G.↗
Mercuric iodide (HgI2) growth for nuclear detectors
The purpose of this investigation is to grow more-perfect mercuric iodide crystals in a low-gravity environment by taking advantage of diffusion-controlled growth conditions and by avoiding the problem of strain dislocations produced by the crystal's weight. This crystal has considerable practical importance as a sensitive gamma-ray detector and energy spectrometer that can operate at ambient temperature, as compared to presently available detectors that must be cooled to near liquid nitrogen temperatures. However, the performance of mercuric iodide crystals only rarely approaches the expected performance, presumably because some of the free electrical charges produced within the crystal are not collected at the electrodes, but instead remain trapped or immobilized at crystal defects. An efficient high atomic number semiconductor detector capable of operating at room temperature utilizing single HgI2 crystals offers a greater potential than existing detector technology.
Schnepple, W.↗
Radiation damage in scientific charge-coupled devices
Radiation damage is reported on CCDs (charge-coupled devices) that have been primarily exposed to 1.25-MeV gamma rays (Co-60 source). Two important classes of radiation damage are discussed, namely, bulk and ionization effects. Bulk damage or displacement damage is a process in which silicon atoms are displaced from their normal lattice positions by high-energy photons or particles. Single atomic displacements or cluster defect damage is produced, depending on the energy and type of radiation experienced by the detector. Bulk damage creates trapping sites within the CCD's signal channel which in turn degrades charge-transfer efficiency.
Janesick, James↗
SiO(X) coatings for atomic oxygen protection of polyimide Kapton in low earth orbit
Sputter-deposited SiO(X) (where X between 1.9 and 2.0) thin film coatings have been found to be durable to atomic oxygen. Such coatings will be used to protect polyimide Kapton photovoltaic array blankets from atomic oxygen attack in low earth orbit (LEO) on the Space Station Freedom (SSF). Monte Carlo modeling of atomic oxygen attack at defect sites in protected Kapton exposed in laboratory RF plasma ashers and on solar tracking photovoltaic arrays in space has been conducted to enable understanding of degradation processes relevant to the durability of the SSF solar array blanket. SiO(X) protective coating performance data from RF plasma asher tests will be presented, along with Monte Carlo modeling considerations, to enable the projection of in-space durability of the SSF solar array blankets based on ground laboratory test results.
Banks, Bruce A.↗