Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “planar defects”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7

Templated Growth and Passivation of Vertically Oriented Antimony Selenide Thin Films for High-Efficiency Solar Cells in Substrate Configuration

Antimony selenide (Sb 2 Se 3 ) is a promising low-cost photovoltaic material with a 1D crystal structure. The grain orientation and defect passivation play a critical role in determining the performance of polycrystalline Sb 2 Se 3 thin-film solar cells. In this work, a seed layer is introduced on a molybdenum (Mo) substrate to template the growth of a vertically oriented, columnar Sb 2 Se 3 absorber layer by closed space sublimation. By controlling the grain orientation and compactness of the Sb 2 Se 3 seeds, obtain high-quality Sb 2 Se 3 absorber layers with passive Sb 2 Se 3 /Mo interfaces is obtained, which in turn improve the transport of photoexcited charge carriers through the absorber layer and its interfaces. Post-deposition annealing of absorber layers in ambient air is further utilized to passivate the defects in Sb 2 Se 3 and enhance the quality of the front heterojunction. As a result of systematic processing optimization, Sb 2 Se 3 planar heterojunction solar cells are fabricated in substrate configuration with a champion power conversion efficiency of 8.5%.

14 SOLAR ENERGY↗

Diffusion of small anti-Schottky clusters in UO 2

The aggregation of irradiation-induced defect clusters in UO 2 leads to the formation of dislocation loops and cavities which contribute swelling and ultimately produce deleterious effects on the fuel. Despite their fundamental role in fuel evolution, the kinetics of these defect clusters are not currently well understood. In this work, we investigate the diffusive behavior of interstitial clusters via Molecular Dynamics (MD) simulations. In this work, our investigation considers a range of defect cluster sizes, each composed of N UO 2 units or anti-Schottky defects. We report a complex cluster size - mobility relation; increasing cluster size corresponds to an increase in mobility up until a critical size (N=4) where diffusivity reaches a maximum, after which the trend reverts and further increasing size corresponds to a decrease in mobility. The rapid migration observed correlates well with the very low barriers reported in a few historic experimental studies. Further analysis of the cluster shape and orientation reveals a strong structural preference for near-planar configurations oriented normal to the $\langle$100$\rangle$ direction. Rotational energy barriers are found to be similar in both magnitude and trend to the observed diffusion barriers. Lastly, connections are drawn to the behavior of large defect clusters including the formation of (1/3) $\langle$111$\rangle$ Frank dislocation loops.

36 MATERIALS SCIENCE↗

Molecular dynamics studies of lattice defect effects on tritium diffusion in zirconium

Tritium diffusion in α-Zr containing point defects such as vacancies or self-interstitial atoms (SIAs) is simulated using molecular dynamics. Point defects rapidly aggregate to form extended defects, such as 3D nanoclusters and Frank loops. The geometry of extended defects is affected by the presence of tritium. At low temperature and in the absence of tritium, vacancies aggregate to form stacking fault pyramids. Addition of tritium at these temperatures promotes aggregation of vacancies to form 3D nanoclusters, within which the tritium concentration can be sufficiently high to suggest that these defects may serve as nucleation sites for hydride precipitation. Trapping of tritium in vacancy nanocluster reduces the calculated bulk diffusivity by an amount proportional to the vacancy concentration. At high temperature, vacancy clusters change shape to form planar basal dislocation loops, which bind tritium less strongly, leading to a sharp reduction in the fraction of trapped tritium and a corresponding increase in tritium diffusivity at high temperature. In contrast, SIAs increase tritium diffusion through α-Zr. Analysis of atomic trajectories shows that tritium does not interact directly with SIAs. In conclusion, diffusion enhancement is instead related to expansion of the lattice.

36 MATERIALS SCIENCE↗

Nanopinhole Passivating Contact Si Solar Cells Fabricated with Metal-Assisted Chemical Etching

Monocrystalline Si (c-Si) solar cells with passivating contacts based on doped polycrystalline Si (poly-Si) on ≈2.0 nm silicon oxide (SiO x ) require >1000 °C thermal processing to create conducting pinholes in the SiO x layer. However, this high thermal budget can induce bulk defects in the Czochralski c-Si wafers used as the cell absorber layer. We demonstrate that pinholes can instead be created using metal-assisted chemical etching on planar or textured morphologies, at room temperature. This wet process creates up to 200 nm wide conducting pinholes that are directly observed with transmission electron and atomic force microscopies. High-performance hole-selective poly-Si/SiN y /SiO x and electron-selective poly-Si/SiO x passivating contacts are fabricated and implemented in laboratory-scale solar cells. This process development significantly broadens the range of passivation layer materials, their thicknesses, and surface morphologies, which enables the design of poly-Si contacts with superior passivating quality.

14 SOLAR ENERGY↗

Mechanism of unassisted ion transport across membrane bilayers

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.

NASA Discipline Exobiology↗

Microstructure prediction for Ti-22Al-25Nb in laser powder bed fusion

This work presents a physics-informed framework for predicting solidification morphology and defect susceptibility in additively manufactured Ti–22Al–25Nb across a broad processing space. The framework integrates solidification microstructure selection (SMS) analysis with a single-track defect-based printability map to establish a unified methodology linking processing parameters to both interfacial morphology and manufacturability. Thermal gradients G and solidification rates R are first computed using the Thermo-Calc Additive Manufacturing (TC-AM) module, a finite-interface-dissipation (FID) phase-field (PF) model coupled with CALPHAD method is then employed to systematically distinguish planar and dendritic regimes as functions of $G$ and $R$. By superimposing the printability map onto the morphology projections, a comprehensive process–structure framework is obtained. Across most processing conditions, the predicted microstructure is predominantly dendritic, while planar growth emerges only under selected laser power $P$ and scan speed $v$ combinations. In addition to morphology classification, the framework quantifies the dendritic area fraction and introduces a width-based morphology descriptor to characterize the spatial extent of planar/dendritic regions within the melt pool. It provides mechanistic insight into the interplay between solidification physics and defect formation, offering practical guidance for parameter selection and microstructural control in Ti–22Al–25Nb additive manufacturing (AM).

36 MATERIALS SCIENCE↗

Van der Waals Nanowires with Continuously Variable Interlayer Twist and Twist Homojunctions

Abstract Moiré patterns at van der Waals interfaces between twisted 2D crystals give rise to distinct optoelectronic excitations, as well as, narrowly dispersive bands responsible for correlated electron phenomena. Contrasting with the conventional, mechanically stacked planar twist moirés, recent work shows twisted van der Waals interfaces spontaneously formed in nanowires of layered crystals, where Eshelby twist due to axial screw dislocations stabilizes a chiral structure with small interlayer rotation. Here, the realization of tunable twist in germanium(II) sulfide (GeS) van der Waals nanowires is reported. Tapered nanowires host continuously variable interlayer twist. Homojunctions between dislocated (chiral) and defect‐free (achiral) segments are obtained by triggering the emission of axial dislocations during growth. Measurements across such junctions, implemented here using local absorption and luminescence spectroscopy, provide a convenient tool for detecting twist effects. The results identify a versatile system for 3D twistronics, probing moiré physics, and for realizing moiré architectures without equivalent in planar systems.

Sutter, Peter↗

Pulse-shape analysis in Cd 0.9 Zn 0.1 Te 0.98 Se 0.02 room-temperature radiation detectors

The effect of trapping of charge carriers on the shape of the charge pulses from room temperature nuclear detectors, based on a recently discovered quaternary semiconductor Cd 0.9 Zn 0.1 Te 0.98 Se 0.02 (CZTS), has been studied. Here, we present a charge-trapping model that explains the pulse shapes for its entire duration from radiation detectors containing multiple defect types. A piecewise continuous model, based on the movement of a large number of charge carriers rather than a single charge, has been proposed to explain the pulse shapes from planar room temperature nuclear detectors. An experimental method based on the model has been described to extract charge-trapping information. This model can be applied to similar semiconductor detectors with electrically active trap centers, in general, to extract information like pre-trapping drift times. Charge pulses from a CZTS planar detector, exposed to 5486 keV alpha particles emitted by a 241Am source, were acquired using a digitizer, and the pulse shapes were explained based on the proposed model. The pre-trapping drift times for electrons as well as holes in CZTS were calculated and studied as a function of operating bias voltage, and a contrast between their bias dependent behaviors was noticed, indicating the behavioral difference of electron and hole traps.

42 ENGINEERING↗

Friction Stir Weld Inspection Through Conductivity Imaging Using Shaped Field MWM(TM)-Arrays

Friction Stir Welds (FSW) of A1 2195-T8 and A1 2219-T8, provided by Lockheed Martin Michoud Operations, were inspected for lack-of-penetration (LOP) defects using a custom designed MWM-Array, a multi-element eddy-current sensor. MWM electrical conductivity mapping demonstrated high sensitivity to LOP as small as 0.75 mm (0.03 in.), as confirmed by metallographic data that characterized the extent of LOP defects. High sensitivity and high spatial resolution was achieved via a 37-element custom designed MWM-Array allowing LOP detection using the normalized longitudinal component of the MWM measured conductivity. This permitted both LOP detection and correlation of MWM conductivity features with the LOP defect size, as changes in conductivity were apparently associated with metallurgical features within the near-surface layer of the LOP defect zone. MWM conductivity mapping reveals information similar to macroetching as the MWM-Array is sensitive to small changes in conductivity due to changes in microstructure associated with material thermal processing, in this case welding. The electrical conductivity measured on the root side of FSWs varies across the weld due to microstructural differences introduced by the FSW process, as well as those caused by planar flaws. Weld metal, i.e., dynamically recrystallized zone (DXZ), thermomechanically affected zone (TMZ), heat-affected zone (HAZ), and parent metal (PM) are all evident in the conductivity maps. While prior efforts had met with limited success for NDE of dissimilar alloy, A12219 to A12195 FSW, the new custom designed multi-element MWM-Array achieved detection of all LOP defects even in dissimilar metal welds.

Goldfine, Neil↗

Friction Stir Weld Inspection Through Conductivity Imaging Using Shaped Field MWM(Registered Trademark) - Arrays

Friction Stir Welds (FSW) of Al 2195-T8 and Al 2219-T8, provided by Lockheed Martin Michoud Operations, were inspected for lack-of-penetration (LOP) defects using a custom designed MWM-Array, a multi-element eddy-current sensor. MWM (registered trademark) electrical conductivity mapping demonstrated high sensitivity to LOP as small as 0.75 mm (0.03 in.), as confirmed by metallographic data that characterized the extent of LOP defects. High sensitivity and high spatial resolution was achieved via a 37-element custom designed MWM-Array allowing LOP detection using the normalized longitudinal component of the MWM measured conductivity. This permitted both LOP detection and correlation of MWM conductivity features with the LOP defect size, as changes in conductivity were apparently associated with metallurgical features within the near-surface layer of the LOP defect zone. MWM conductivity mapping reveals information similar to macro-etching as the MWM-Array is sensitive to small changes in conductivity due to changes in microstructure associated with material thermal processing, in this case welding. The electrical conductivity measured on the root side of FSWs varies across the weld due to microstructural differences introduced by the FSW process, as well as those caused by planar flaws. Weld metal, i.e., dynamically recrystallized zone (DXZ), thermomechanically affected zone (TMZ), heat-affected zone (HAZ), and parent metal (PM) are all evident in the conductivity maps. While prior efforts had met with limited success for NDE (Nondestructive Evaluation) of dissimilar alloy, Al2219 to Al2195 FSW, the new custom designed multi-element MWM-Array achieved detection of all LOP defects even in dissimilar metal welds.

Goldfine, Neil↗

Efficient passivation of n-type and p-type silicon surface defects by hydrogen sulfide gas reaction

An efficient surface defect passivation is observed by reacting clean Si in a dilute hydrogen sulfide-argon gas mixture (< 5% H2S in Ar) for both n-type and p-type Si wafers with planar and textured surfaces. Surface recombination velocities of 1.5 and 8 cm/s are achieved on n-type and p-type Si wafers, respectively, at an optimum reaction temperature of 550oC that are comparable to the best surface passivation quality used in high efficiency Si solar cells. Surface chemical analysis using x-ray photoelectron spectroscopy shows that sulfur is primarily bonded in a sulfide environment, and synchrotron-based soft x-ray emission spectroscopy of the adsorbed sulfur atoms suggests the formation of S-Si bonds. Furthermore, the sulfur surface passivation layer is unstable in air, attributed to surface oxide formation and a simultaneous decrease of sulfide bonds. However, the passivation can be stabilized by a low-temperature (300oC) deposited amorphous silicon nitride (a-Si:NX:H) capping layer.

14 SOLAR ENERGY↗

High Voltage Regrown GaN P-N Diodes Enabled by Defect and Doping Control

This project studied and implemented methods to form GaN p-n diodes using selective area regrowth to achieve selective area doping. Successful selective area doping of GaN p-n diodes is an enabling factor to realize more advanced devices such as vertical transistors. The general challenge to selective area regrowth of GaN is that the primary etch method, inductively coupled plasma (ICP), damages the crystal and causes high leakage when didoes are formed by regrowth on the etched surface. Our approach used low damage etch methods following ICP etch to remove crystal damage and reduced leakage in the regrown diode. This project demonstrated 1.6 kV etched-and-regrown GaN p-n diodes using planar (non-selective) regrowth and 840 V etched-and-regrown p-n diodes using selective area regrown. Enabling factors were use of a low-damage reactive ion etch (RIE) to remove damage caused by the primary ICP etch combined with a multi-step junction terminal extension (JTE) process. Deep level defect investigation quantitatively correlated a deep level near the middle of the GaN band gap with ICP etch-induced leakage that was greatly mitigated by using a slow, low damage RIE process. This research is economically feasible for commercialization because the processes used in this project, including substrate type and source, epitaxial crystal growth and fabrication techniques are all standard to the GaN semiconductor industry. The fundamental understanding and foundational ability to produce kV-class GaN p-n diodes through etch-and-regrowth provides a path to realize high power, high efficiency GaN power switches that can significantly outperform commercial devices for next-generation electrical power conversion and transmission systems.

36 MATERIALS SCIENCE↗

Demonstration of Energy-Resolved γ-Ray Detection at Room Temperature by the CsPbCl 3 Perovskite Semiconductor

The detection of gamma-rays at room temperature with high-energy resolution using semiconductors is one of the most challenging applications. The presence of even the smallest amount of defects is sufficient to kill the signal generated from gamma-rays which makes the availability of semiconductors detectors a rarity. Lead halide perovskite semiconductors exhibit unusually high defect tolerance leading to outstanding and unique optoelectronic properties and are poised to strongly impact applications in photoelectric conversion/detection. Here we demonstrate for the first time that large size single crystals of the all-inorganic perovskite CsPbCl 3 semiconductor can function as a high-performance detector for gamma-ray nuclear radiation at room temperature. CsPbCl 3 is a wide-gap semiconductor with a bandgap of 3.03 eV and possesses a high effective atomic number of 69.8. We identified the two distinct phase transitions in CsPbCl 3 , from cubic (Pm-3m) to tetragonal (P4/mbm) at 325 K and finally to orthorhombic (Pbnm) at 316 K. Despite crystal twinning induced by phase transitions, CsPbCl 3 crystals in detector grade can be obtained with high electrical resistivity of similar to 1.7 X 10 9 Ω∙cm. The crystals were grown from the melt with volume over several cubic centimeters and have a low thermal conductivity of 0.6 W m -1 K -1 . The mobilities for electron and hole carriers were determined to similar to 30 cm 2 /(V s). Using photoemission yield spectroscopy in air (PYSA), we determined the valence band maximum at 5.66 +/- 0.05 eV. Under gamma-ray exposure, our Schottky-type planar CsPbCl 3 detector achieved an excellent energy resolution (similar to 16% at 122 keV) accompanied by a high figure-of-merit hole mobility-lifetime product (3.2 x 10 -4 cm 2 /V) and a long hole lifetime (16 mu s). The results demonstrate considerable defect tolerance of CsPbCl 3 and suggest its strong potential for gamma-radiation and X-ray detection at room temperature and above.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High-resolution infrared spectroscopy of jet cooled cyclobutyl in the α-CH stretch region: large-amplitude puckering dynamics in a 4-membered ring radical

We report gas-phase cyclobutyl radical (c-C 4 H 7 ) is generated at a rotational temperature of T rot = 26(1) K in a slit-jet discharge mixture of 70% Ne/30% He and 0.5–0.6% cyclobromobutane (c-C 4 H 7 Br). A fully rovibrationally resolved absorption spectrum of the α-CH stretch fundamental band between 3062.9 cm −1 to 3075.7 cm −1 is obtained and analyzed, yielding first precision structural and dynamical information for this novel radical species. The α-CH stretch band origin is determined to be 3068.7887(4) cm −1 , which implies only a modest (≈0.8 cm −1 ) blue shift from rotationally unresolved infrared spectroscopic studies of cyclobutyl radicals in liquid He droplets [ A. R. Brown, P. R. Franke and G. E. Douberly, J. Phys. Chem. A , 2017, 121 , 7576–7587]. Of particular dynamical interest, a one-dimensional potential energy surface with respect to the ring puckering coordinate is computed at CCSD(T)/ANO2 level of theory and reveals a double minimum C s puckered geometry, separated by an exceedingly shallow planar C 2v transition state barrier (E barr ≈ 1 cm −1 ). Numerical solutions on this double minimum potential yield a zero-point energy for the ground state (E zero-point ≈ 27 cm −1 ) greatly in excess of the interconversion barrier. This is indicative of highly delocalized, large amplitude motion of the four-membered ring structure, for which proper vibrationally averaging of the moment of inertia tensor reproduces the experimentally determined inertial defect remarkably well. Finally, intensity alternation in the experimental spectrum due to nuclear spin statistics upon exchange of three indistinguishable H atom pairs (IH = ½) matches K a + K c = even : odd = 36 : 28 predictions, implying that the unpaired electron in the radical center lies in an out-of-plane p π orbital. Thus, high-resolution infrared spectroscopy provides first experimental confirmation of a shallow double minimum ring puckering potential with a highly delocalized ground state wave function peaked at a planar C 2v transition state geometry consistent with a cyclobutyl π radical.

Chemistry↗

Sputter deposition of ultrathick Bi coatings onto rotating substrates for inertial confinement fusion

Sputter-deposited Bi is a potential candidate material for the production of inertial confinement fusion (ICF) hohlraums, which are sphero-cylindrical canisters that serve as the housing for hydrogen-fuel-filled capsules in ICF implosions. The fabrication of hohlraums involves deposition onto rotating sphero-cylindrical substrates and, hence, requires an understanding of oblique angle deposition phenomena. Here, we systematically study the effect of dynamic substrate tilt on properties of Bi films deposited onto rotating planar substrates. Results show that film morphology, porosity, and electrical resistivity depend on substrate tilt. In comparison with films deposited onto substrates adhered to a stationary sample holder, films deposited on rotating substrates have more uniform microstructure with fewer void defects. Based on Monte Carlo simulations, these changes in film morphology and microstructure are attributed to averaging and geometric effects related to sample position and rotation. In conclusion, the fabrication of an ∼ 50-µm-thick Bi film on a rotating sphero-cylindrical mandrel demonstrates a significant step toward the production of Bi hohlraums.

Bismuth↗

High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity

The high-pressure equation of state (EOS) of energetic materials (EMs) is important for continuum and mesoscale models of detonation performance and initiation safety. Additionally, obtaining a high-fidelity EOS of the insensitive EM 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has proven to be difficult because of challenges in experimental characterization at high pressures (HPs). In this work, powder X-ray diffraction patterns were fitted using the recently discovered monoclinic I2/a phase above 4 GPa, which shows that TATB is less compressible than when indexed with the triclinic $P\bar{1}$ phase. First-principles calculations were performed with Perdew–Burke–Ernzerhof (PBE) and PBE0 functionals including thermal effects using the $P\bar{1}$ phase. PBE0 improves the description of hydrogen bonding and thus predicts accurate planar a and b lattice parameters under ambient conditions. However, discrepancies in the predicted lattice parameters above 4–10 GPa compared with experimental measurements indexed with $P\bar{1}$ are further evidence of a structural modification at high pressure. Layer sliding defects are formed during molecular dynamics simulations, which induces an anharmonic effect on the thermal expansion of the c lattice parameter. In short, the results provide several insights into determining high-fidelity EOS parameters for TATB and other molecular crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A study of the Rayleigh-Taylor Instability during deceleration in inertial confinement fusion relevant conditions [Slides]

Large Planar targets with significant room for RTI evolution could have the potential to reach regimes where magnetic field damping of RTI is observable. Hot-electron generation at 1 PW/cm 2 and greater can introduced substantial preheat to experimental targets. Manufacturing defects can create further 3D complexity in targets designed and modeled in 2D. Computational models used in experimental designing do not always account for all the physics present and must be reevaluated based on experimental data. 3D modeling and provide high fidelity estimates on what the experimental data will look like, and can be utilized for high fidelity bench-marking or complex 3D experimental design work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

In Situ Visualization of Local Distortions in the High- T c Molecule-Intercalated Li x (C 5 H 5 N) y Fe 2– z Se 2 Superconductor

A time-resolved synchrotron X-ray total scattering study sheds light on the evolution of the different structural length scales involved during the intercalation of the layered iron–selenide host by organic molecular donors, aiming at the formation of the expanded-lattice Li x (C 5 H 5 N) y Fe 2– z Se 2 hybrid superconductor. The intercalates are found to crystallize in the tetragonal ThCr 2 Si 2 -type structure at the average level, however, with an enhanced interlayer iron–selenide spacing ( d = 16.2 Å) that accommodates the heterocyclic molecular spacers. Quantitative atomic pair distribution function (PDF) analysis at variable times suggests distorted FeSe 4 tetrahedral local environments that appear swollen with respect to those in the parent β-FeSe. Simultaneously acquired in situ synchrotron X-ray powder diffraction data disclose that secondary phases (α-Fe and Li 2 Se) grow significantly when a higher lithium concentration is used in the solvothermal reaction or when the solution is aged. These observations are in line with the strongly reducing character of the intercalation medium’s solvated electrons that mediate the defect chemistry of the expanded-lattice superconductor. In the latter, intralayer correlated local distortions indicate electron-donating aspects that reflect in somewhat enlarged Fe–Se bonds. Additionally, they also reveal a degree of relief of chemical pressure associated with a large distance between Fe and Se sheets (“taller” anion height) and a stretched Fe–Fe square planar topology. The elongation of the latter, derived from the in situ PDF study, speaks for a plausible increase in the Fe-site vacancy concentration. The evolution of the local structural parameters suggests an optimum reaction window where kinetically stabilized phases resemble the distortions of the edge-sharing Fe–Se tetrahedra, required for a high- T c in expanded-lattice iron-chalcogenides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗