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The atomic structure in a 110 screw dislocation core for aluminum is obtained by computer simulation. The lattice statics technique is employed since it entails no artificially imposed elastic boundary around the defect. The interatomic potential has no adjustable parameters and was derived from pseudopotential theory. The resulting atomic displacements were allowed to relax in all three dimensions.
Silicon carbide (SiC) semiconductor technology has been advancing rapidly, but there are numerous crystal growth problems that need to be solved before SiC can reach its full potential. Among these problems is a need for an improvement in the surface morphology of epitaxial films that are grown to produce device structures. Various processes before and during epilayer growth lead to the formation of morphological defects observed in SiC epilayers grown on SiC substrates. In studies of both 6H and 4H-SiC epilayers, atomic force microscopy (AFM) and other techniques have been used to characterize SiC epilayer surface morphology. In addition to the well-known micropipe defect, SiC epilayers contain growth pits, triangular features (primarily) in 4H-SiC, and macro step due to step bunching. In work at NASA Lewis, it has been found that factors contributing to the formation of some morphological defects include: defects in the substrate bulk, defects in the substrate surface caused by cutting and polishing the wafer, the tilt angle of the wafer surface relative to the basal plane, and growth conditions. Some of these findings confirm results of other research groups. This paper presents a review of published and unpublished investigations into processes that are relevant to epitaxial film morphology.
Hibonite (CaAl_12O_19) is a common refractory mineral in Ca-Al-rich inclusions (CAIs) in primitive meteorites. Transmission electron microscope (TEM) studies have identified enigmatic planar defects in different occurrences of hibonite in the Allende meteorite that give rise to strong streaking along c* in electron diffraction patterns. Atomic resolution high-angle annular dark-field (HAADF) imaging and energy-dispersive X-ray (EDX) analyses were used to determine the nature and origin of these planar features. HAADF images of hibonite grains reveal lamellar intergrowths of common 1.6 nm spacing, and less commonly 2.0 and 2.5 nm spacings, interspersed in stoichiometric hibonite showing 1.1 nm (002) spacing. Stoichiometric hibonite consists of alternating Ca-containing (“R”) and spinel-structured (“S”) blocks stacked in a sequence RS. In contrast, the 1.6 nm layers result from a doubled S block such that the stacking sequence is RSS, while in the widest defect observed, the stacking sequence is RSSSS. These intergrowths are epitaxial and have coherent, low-strain boundaries with the host hibonite Meteoritic hibonite shows common Ti and Mg substitution for Al in its structure. Atomic-resolution EDX maps of hibonite grains in the Allende CAI confirm the preferred site occupancy of Mg on tetragonal M3 sites in S blocks and of Ti on trigonal bipyramidal M2 and octahedral M4 sites in R blocks. Mg is highly concentrated, but Ti is absent in the planar defects where wider S blocks show Al-rich compositions compared to stoichiometric MgAl_2O_4 spinel. Therefore, Mg likely played the major role in the formation and metastability of planar defects in hibonite. Electron energy loss spectroscopy data from the Ti L_2,3 edge show the presence of mixed Ti oxidation states with ~ 15–20% of Ti as Ti^(3+) in hibonite, suggesting a direct substitution of Ti^(3+) ↔ Al^(3+) in hibonite. The remaining ~ 80–85% of Ti is present as Ti^(4+) and corresponding EDX analyses are consistent with the well-known coupled substitution 2Al^(3+) ↔ Ti^(4+) + Mg^(2+) being the major mechanism for Ti and Mg substitution in hibonite. The formation of planar defects in hibonite occurred during high-temperature nebular condensation or melting/crystallization processes. The occurrence of non-stoichiometric hibonite in the Allende CAI deviates from the mineral formation sequence predicted from equilibrium condensation models. Overall, our atomic resolution TEM observations signify non-equilibrium, kinetic-controlled crystal growth during the high-temperature formation of refractory solids in the early solar nebula.
Characterization of the behavior of atomic oxygen interaction with materials on the Long Duration Exposure Facility (LDEF) assists in understanding of the mechanisms involved. Thus the reliability of predicting in-space durability of materials based on ground laboratory testing should be improved. A computational model which simulates atomic oxygen interaction with protected polymers was developed using Monte Carlo techniques. Through the use of an assumed mechanistic behavior of atomic oxygen interaction based on in-space atomic oxygen erosion of unprotected polymers and ground laboratory atomic oxygen interaction with protected polymers, prediction of atomic oxygen interaction with protected polymers on LDEF was accomplished. However, the results of these predictions are not consistent with the observed LDEF results at defect sites in protected polymers. Improved agreement between observed LDEF results and predicted Monte Carlo modeling can be achieved by modifying of the atomic oxygen interactive assumptions used in the model. LDEF atomic oxygen undercutting results, modeling assumptions, and implications are presented.
Spontaneous annealing models of lithium- diffused Si solar cells, discussing defect compensation and metastable defect formation
The erosion yields of numerous materials have been evaluated in low earth orbital space tests. There appears to be three classes of materials: materials of high erosion yield which include most of the hydrocarbon organic materials; materials which either do not react with atomic oxygen or form self-protecting oxides which allow the underlying material to appear durable to atomic oxygen, and materials with low but nonnegligeable erosion yields, such as fluoropolymers. A NASA atomic oxygen effects test program has been established to utilize collective data from a multitude of simulation facilities to promote an understanding of mechanism and erosion yield dependencies. Atomic oxygen protective coatings for Kapton polymide solar array blankets, fiberglass-epoxy composite mast structures, and solar dynamic power system concentrator surfaces have been identified and evaluated under atomic oxygen exposure in RF plasma asher laboratory tests. The control of defect density in protective coatings appears to be the key to the assurance of long-term protection of oxidizable materials in low earth orbit.
Multi-layered round carbon particles (onions) containing tens to hundreds of thousands of atoms form during electron irradiation of graphite carbon. However, theoretical models of large icosahedral fullerenes predict highly faceted shapes for molecules with more than a few hundred atoms. This discrepancy in shape may be explained by the presence of defects during the formation of carbon onions. Here, we use the semi-empirical tight-binding method for carbon to simulate the incorporation of pentagon-heptagon defects on to the surface of large icosahedral fullerenes. We show a simple mechanism that results in energetically competitive derivative structures and a global change in molecular shape from faceted to round. Our results provide a plausible explanation of the apparent discrepancy between experimental observations of round buckyonions and theoretical predictions of faceted icosahedral fullerenes.
Multi-layered round carbon particles (onions) containing tens to hundreds of thousands of atoms form during electron irradiation of graphite. However. theoretical models or large icosahedral fullerenes predict highly faceted shapes for molecules with more than a few hundred atoms. This discrepancy in shape may be explained by the presence of defects during the formation of carbon onions. Here, we use the semi-empirical tight-binding method for carbon to simulate the incorporation of pentagon-heptagon defects on to the surface of large icosahedral fullerenes. We show a simple mechanism that results in energetically competitive derivative structures and a global change in molecular shape from faceted to round. Our results provide a plausible explanation of the apparent discrepancy between experimental observations or round buckyonions and theoretical predictions of faceted icosahedral fullerenes.
The atomic oxygen durability of aluminized polymers will be investigated. Such aluminized polymers are commonly used in space and specifically on the International Space Station. Recent data from in-space results indicates that vapor deposited aluminum coatings are highly defected with many small pin windows. However, electron microscopy to validate the size and aerial density of such defects remains to be demonstrated. The research project is planned to compare electron microscopy analysis of pristine and atomic oxygen exposed aluminized polyimide Kapton with the results of ground laboratory atomic oxygen erosion data, in-space results and computational Monte Carlo modeling to develop a self consistent understanding of the atomic oxygen degradation processes and effects.
Development and testing of atom probe field-ion microscope and quantitative measurements of atomic order in platinum and nickel alloys
The slip energies and stresses are computed for defect-free crystals of Ni, Cu, Ag, and Al using the many-atom approach. A simple analytical expression for the slip energies is obtained, leading to a universal form for slip, with the energy scaled by the surface energy and displacement scaled by the lattice constant. Maximum stresses are found to be somewhat larger than but comparable with experimentally determined maximum whisker strengths.
Point defect formation associated with early stages of optical damage was observed unexpectedly in two, and possibly three, different optical materials subjected to short-duration space exposure. Three calcium fluoride, two lithium fluoride, and three magnesium fluoride samples were flown on Space Shuttle flight STS-46 as part of the Evaluation of Oxygen Interactions with Materials - Third Phase experiment. One each of the calcium and magnesium fluoride samples was held at a fixed temperature of 60 C during the space exposure, while the temperatures of the other samples were allowed to vary with the ambient temperature of the shuttle cargo bay. Pre-flight and post-flight optical absorption measurements were performed on all of the samples. With the possible exception of the magnesium fluoride samples, every sample clearly showed the formation of F-centers in that section of the sample that was exposed to the low earth orbit environment. Solar vacuum ultraviolet radiation is the most probable primary cause of the defect formation; however, the resulting surface metallization may be synergistically altered by the atomic oxygen environment.
Microelectronic and photonic systems in the natural space environment are bombarded by a variety of charged particles including electrons, trapped protons, cosmic rays, and solar particles (protons and other heavy ions). These incident particles cause both ionizing and non-ionizing effects when traversing a device, and the effects can be either transient or permanent. The vast majority of the kinetic energy of an incident proton is lost to ionization, creating the single event effects (SEES) and total ionizing dose (TID) effects described in section IVA. However, the small portion of energy lost in non-ionizing processes causes atoms to be removed from their lattice sites and form permanent electrically active defects in semiconductor materials. These defects, i.e., "displacement damage," can significantly degrade device performance. In general, most of the displacement damage effects in the natural space environment can be attributed to protons since they are plentiful and extremely energetic (and therefore not readily shielded against). For this reason, we consider only proton induced displacement damage in this course. (Nevertheless, we identify solar cells as an important example of a case where both electron and proton damage can be important since only very light shielding is feasible.) The interested reader is encouraged to explore the three previous NSREC and RADECS short courses [Srou88a, Summ92, Hopk97] which also treat displacement damage issues for satellite applications. Part A of this segment of the short course introduces the space environment, proton shielding issues, and requirements specifications for proton-rich environments. In order to exercise the displacement damage analysis tools for on-orbit performance predictions, the requirements document must provide the relevant proton spectra in addition to the usual total ionizing dose-depth curves.
Microelectronic and photonic systems in the natural space environment are bombarded by a variety of charged particles including electrons, trapped protons, cosmic rays, and solar particles (protons and other heavy ions). These incident particles cause both ionizing and non-ionizing effects when traversing a device, and the effects can be either transient or permanent. The vast majority of the kinetic energy of an incident proton is lost to ionization, creating the single event effects (SEES) and total ionizing dose (TID) effects. However, the small portion of energy lost in non-ionizing processes causes atoms to be removed from their lattice sites and form permanent electrically active defects in semiconductor materials. These defects, i.e., "displacement damage," can significantly degrade device performance. In general, most of the displacement damage effects in the natural space environment can be attributed to protons since they are plentiful and extremely energetic (and therefore not readily shielded against). For this reason, we consider only proton induced displacement damage in this course. (Nevertheless, we identify solar cells as an important example of a case where both electron and proton damage can be important since only very light shielding is feasible.) The interested reader is encouraged to explore the three previous NSREC and RADECS short courses which also treat displacement damage issues for satellite applications. Part A of this segment of the short course introduces the space environment, proton shielding issues, and requirements specifications for proton-rich environments. In order to exercise the displacement damage analysis tools for on-orbit performance predictions, the requirements document must provide the relevant proton spectra in addition to the usual total ionizing dose-depth curves. Ion-solid interactions and the nature of the displacement damage they generate have been studied extensively for over half a century, yet they still remain a subject of investigation. In this section, a description of the mechanisms by which displacement damage is produced will be followed by a summary of the major consequences for device performance in a space environment. Often the degradation of a device parameter can be characterized by a damage factor (measured in a laboratory using monoenergetic protons) that is simply the change in a particular electrical or optical parameter per unit proton fluence. In addition, we will describe the concept of a non-ionizing energy loss rate (NIEL) which quantifies that portion of the energy lost by an incident ion that goes into displacements. It has been calculated as a function of proton energy, and is analogous to (and has the same units as) the linear energy transfer (LET) for ionizing energy. We will discover that, to first order, the calculated NIEL describes the energy dependence of the measured device damage factors. This observation provides the basis for predicting proton induced device degradation in a space environment based on both the calculated NIEL and relatively few laboratory test measurements. The methodology of such on-orbit device performance predictions will be described, as well as the limitations. Several classes of devices for which displacement damage is a significant (if not the dominant) mode of radiation induced degradation will be presented.
Using high-resolution far-infrared Fourier transform absorption spectroscopy and Hall effect measurements, the evolution of the shallow acceptor and donor impurity levels in germanium during and after the neutron transmutation doping process was studied. The results show unambiguously that the gallium acceptor level concentration equals the concentration of transmutated Ge-70 atoms during the whole process indicating that neither recoil during transmutation nor gallium-defect complex formation play significant roles. The arsenic donor levels appear at full concentration only after annealing for 1 h at 450 C. It is shown that this is due to donor-radiation-defect complex formation. Again, recoil does not play a significant role.
Recent research conducted under NASA LaRC's Creativity and Innovation Program has led to the development of an initial approach for a hierarchical fracture mechanics. This methodology unites failure mechanisms occurring at different length scales and provides a framework for a physics-based theory of fracture. At the nanoscale, parametric molecular dynamic simulations are used to compute the energy associated with atomic level failure mechanisms. This information is used in a mesoscale percolation model of defect coalescence to obtain statistics of fracture paths and energies through Monte Carlo simulations. The mathematical structure of predicted crack paths is described using concepts of fractal geometry. The non-integer fractal dimension relates geometric and energy measures between meso- and macroscales. For illustration, a fractal-based continuum strain energy release rate is derived for inter- and transgranular fracture in polycrystalline metals.
To establish how charged species move from water to the nonpolar membrane interior and to determine the energetic and structural effects accompanying this process, we performed molecular dynamics simulations of the transport of Na+ and Cl- across a lipid bilayer located between two water lamellae. The total length of molecular dynamics trajectories generated for each ion was 10 ns. Our simulations demonstrate that permeation of ions into the membrane is accompanied by the formation of deep, asymmetric thinning defects in the bilayer, whereby polar lipid head groups and water penetrate the nonpolar membrane interior. Once the ion crosses the midplane of the bilayer the deformation "switches sides"; the initial defect slowly relaxes, and a defect forms in the outgoing side of the bilayer. As a result, the ion remains well solvated during the process; the total number of oxygen atoms from water and lipid head groups in the first solvation shell remains constant. A similar membrane deformation is formed when the ion is instantaneously inserted into the interior of the bilayer. The formation of defects considerably lowers the free energy barrier to transfer of the ion across the bilayer and, consequently, increases the permeabilities of the membrane to ions, compared to the rigid, planar structure, by approximately 14 orders of magnitude. Our results have implications for drug delivery using liposomes and peptide insertion into membranes.
Hibonite is a primary ultra-refractory mineral occurring in many Ca-Al-rich inclusions (CAIs) and is predicted to condense as the second major phase from a cooling gas of solar composition. Our previous microstructural studies of hibonite in carbonaceous chondrites revealed its unique microstructures consisting of numerous defects that contain Mg-enriched, wider spinel blocks in stoichiometric hibonite. Han, J. et al. [2 items] demonstrated experimentally that defect-structured hibonites can grow easily in the presence of minor Mg and are kinetically more stable than equilibrium assemblages predicted by thermodynamic calculations. However, a thermo-dynamic vs. structural stability of defect-structured hibonite relative to other early-condensed Al-rich phases such as corundum, grossite, and spinel remains poorly constrained. Here, we present the results of atomic resolution TEM (Transmission Electron Microscopy) imaging of hibonite in a compact Type A CAI in the Allende CV3 chondrite in order to better understand the crystal structure and chemistry of defect-structured hibonite and its associated Al-rich phases, especially non-stoichiometric, Al-rich spinel, in the context of the formation of first refractory solids in the early solar nebula.