Numerical modeling of fiber orientation in multi-layer, isothermal material-extrusion big area additive manufacturing
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36 MATERIALS SCIENCE↗
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A note on the reliability of goal-oriented error estimates for Galerkin finite element methods with nonlinear functionals
Here, we consider estimating the discretization error in a nonlinear functional J (u) in the setting of an abstract variational problem: find u ϵ $\mathscr{V}$ such that B (u, φ) = L (φ) ∀φ ϵ $\mathscr{V}$, as approximated by a Galerkin finite element method. Here, $\mathscr{V}$ is a Hilbert space, B (. , .) is a bilinear form, and L (∙) is a linear functional. We consider well-known error estimates η of the form J (u) - J (u h ) ≈ η = L (z) - B (u h , z), where u h denotes a finite element approximation to u, and z denotes the solution to an auxiliary adjoint variational problem. We show that there exist nonlinear functionals for which error estimates of this form are not reliable, even in the presence of an exact adjoint solution z. An estimate η is said to be reliable if there exists a constant C ϵ $\mathbb{R}$ >0 independent of u h such that |J (u) - J (u h )| ≤ C|η|. We present several example pairs of bilinear forms and nonlinear functionals where reliability of η is not achieved.
A posteriori↗
Control of crystallographic orientation in Ruddlesden-Popper for fast oxygen reduction
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Establishing the temperature and orientation dependence of the threshold displacement energy in ThO2 via molecular dynamics simulations
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11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
The Effect of Crystallographic Orientation and Nanoscale Surface Morphology on Poly -Si/SiO x Contacts for Silicon Solar Cells
High-efficiency crystalline silicon (Si) solar cells require textured surfaces for efficient light trapping. However, passivation of a textured surface to reduce carrier recombination is difficult. Here, we related the electrical properties of cells fabricated on a KOH-etched, random pyramidal textured Si surface to nanostructure of the passivated contact and the textured surface morphology. The effects of both microscopic pyramidal morphology and nanoscale surface roughness on passivated contacts consisting of a polycrystalline Si (poly-Si) deposited on top of an ultrathin, 1.5-2.2 nm, SiO x layer is investigated. Using atomic force microscopy we show a pyramid face, which is predominantly a Si(111) plane to be significantly rougher than a polished Si(111) surface. This roughness results in a nonuniform SiOx layer as determined by transmission electron microscopy (TEM) of a poly-Si/SiO x contact. Our device measurements also show an overall more resistive, and hence thicker SiO x layer over the pyramidal surface as compared to a polished Si(111) surface, which we relate to increased roughness. Using electron-beam-induced current measurements of poly-Si/SiO x contacts we further show that the SiO x layer near the pyramid valleys is preferentially more conducting, and hence likely thinner than over pyramid tips, edges and faces. Hence, both the microscopic pyramidal morphology and nanoscale roughness lead to nonuniform SiO x layer, thus leading to poor poly-Si/SiO x contact passivation. Finally, we report >21% efficient and =80% fill factor front/back poly-Si/SiO x solar cells on both single-side and double-side textured wafers without the use of transparent conductive oxide layers and show that the poorer contact passivation on a textured surface is limited to boron-doped poly-Si/SiO x contacts.
14 SOLAR ENERGY↗
Reconciling Chain Orientation in Polymer-Grafted Nanoparticles between Coarse-Grained Models and Resonant Soft X-ray Scattering
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36 MATERIALS SCIENCE↗
Dynamics and Removal Pathway of Edge Dislocations in Imperfectly Attached PbTe Nanocrystal Pairs: Toward Design Rules for Oriented Attachment
Using in situ high-resolution TEM, we study the structure and dynamics of well-defined edge dislocations in imperfectly attached PbTe nanocrystals. In this work, we identify that attachment of PbTe nanocrystals on both {100} and {110} facets gives rise to b = a/2⟨110⟩ edge dislocations. Based on the Burgers vector of individual dislocations, we can identify the glide plane of the dislocations. We observe that defects in particles attached on {100} facets have glide planes that quickly intersect the surface, and HRTEM movies show that the defects follow the glide plane to the surface. For {110} attached particles, the glide plane is collinear with the attachment direction, which does not provide an easy path for the dislocation to reach the surface. Indeed, HRTEM movies of dislocations for {110} attached particles show that defect removal is much slower. Further, we observe conversion from pure edge dislocations in imperfectly attached particles to dislocations with mixed edge and screw character, which has important implications for crystal growth. Lastly, we observe that dislocations initially closer to the surface have a higher speed of removal, consistent with the strong dislocation free surface attractive force. Our results provide important design rules for defect-free attachment of preformed nanocrystals into epitaxial assemblies.
36 MATERIALS SCIENCE↗
Autocatalysis and Oriented Attachment Direct the Synthesis of a Metal–Organic Framework
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
An atomistic mechanism study of GaN step-flow growth in vicinal m -plane orientations
We present elucidation of homoepitaxial growth mechanisms on vicinal non-polar surfaces of GaN that is highly important for gaining an understanding of and control thin film surface morphology and properties. Using first-principles calculations, we study the step-flow growth in m-plane GaN based on atomic row nucleation and kink propagation kinetics. Ga–N dimer adsorption onto the m-plane is energetically more favorable than that of Ga and N isolated adatoms. Therefore, we have treated the dimers as the dominant growth species attached to the step edges. By calculating the free energies of sequentially attached Ga–N dimers, we have elucidated that the a-step edge kink growth proceeds by parallel attachment rather than by across the step edge approach. We found a series of favorable configurations of kink propagation and calculated the free energy and nucleation barriers for kink evolution on five types of step edges (a, +c, -c, +a + c, and -a - c). By changing the chemical potential μGa and the excess chemical potential Δμ, the growth velocities at the five types of edges are controlled by the corresponding kink pair nucleation barrier E* in their free energy profiles. To explore the kink-flow growth instability observed at different Ga/N flux ratios, calculations of kink pairs on the incompact -c and +c-step edges are further performed to study their formation energies. Variations of these step edge morphologies with a tuned chemical environment are consistent with previous experimental observations, including stable diagonal ±a ± c-direction steps. In conclusion, our work provides a first-principles approach to explore step growth and surface morphology of the vicinal m-plane GaN, which is applicable to analyze and control the step-flow growth of other binary thin films.
36 MATERIALS SCIENCE↗
Studies on morphology of Langmuir-Blodgett films of stearic acid deposited with different orientation of substrates with respect to compression
The Langmuir monolayer at an air-water interface shows remarkably different surface pressure – area isotherm, when measured with the surface normal of a Wilhemly plate parallel or perpendicular to the direction of compression of the monolayer. Such difference arises due to difference in stress exerted by the monolayer on the plate in different direction. In this article, we report the effect of changing the direction of substrate normal with respect to the compression of the monolayer during Langmuir-Blodgett (LB) film deposition on the morphology of the films. The morphology of the LB film of stearic acid was studied using an atomic force microscope (AFM). The morphology of the LB films was found to be different due to difference in the stress in different directions.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Piezoelectric domains in the AlGaN hexagonal microrods: Effect of crystal orientations
Presently, the piezoelectric materials are finding tremendous applications in the micro-mechanical actuators, sensors, and self-powered devices. In this context, the studies pertaining to piezoelectric properties of materials in the different size ranges are very important for the scientific community. The III-nitrides are exceptionally important, not only for optoelectronic but also for their piezoelectric applications. In the present study, we synthesized AlGaN via self-catalytic vapor-solid mechanism by atmospheric pressure chemical vapor deposition technique on AlN base layer over intrinsic Si(100) substrate. The growth process is substantiated using X-ray diffraction and X-ray photoelectron spectroscopy. The Raman and photoluminescence studies reveal the formation of AlGaN microrods in the wurtzite phase and ensure the high optical quality of the crystalline material. The single crystalline, direct wide band gap and hexagonally shaped AlGaN microrods are studied for understanding the behavior of the crystallites under the application of constant external electric field using the piezoresponse force microscopy. The present study is mainly focused on understanding the behavior of induced polarization for the determination of piezoelectric coefficient of AlGaN microrod along the c-axis and imaging of piezoelectric domains in the sample originating because of the angular inclination of AlGaN microrods with respect to its AlN base layers.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Orientation Gradients in Rapidly Solidified Pure Aluminum Thin Films: Comparison of Experiments and Phase-Field Crystal Simulations
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36 MATERIALS SCIENCE↗
Effect of an electric field on the orientation of a liquid crystal in a cell with a nonuniform director distribution
The electric field-induced reorientation of a nematic liquid crystal in cells with a planar helicoidal or a homeoplanar structure of a director field is studied theoretically and experimentally. The dependences of the capacitances of these systems on the voltage in an applied electric field below and above the Fréedericksz threshold are experimentally obtained and numerically calculated. The calculations use the director distribution in volume that is obtained by direct minimization of free energy at various voltages. The inhomogeneity of the electric field inside a cell is taken into account. The calculation results are shown to agree with the experimental data.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Decisive role of wriggling vibrations in the formation of angular and spin distributions of products originating from binary and ternary fission of oriented nuclei
It is shown that the multiplicities and angular and energy distributions of neutrons and photons evaporated from thermalized fragments originating from the spontaneous and low-energy induced fission of nuclei, the relative yields of ground and isomeric states of final fragments, and the features of delayed neutrons emitted upon the beta decay of the above fragments can successfully be described by employing nonequilibrium distributions of spins and relative orbital angular momenta of fission fragments formed in the vicinity of the scission point for the fissile nucleus being studied. It is also shown that these distributions, which are characterized by large mean values of the spins and orbital angular momenta directed orthogonally to the symmetry axis of the fissioning nucleus are successfully constructed upon simultaneously taking into account zero-mode transverse wriggling and bending vibrations of a fissile compound nucleus in the vicinity of its scission point, the wriggling vibrations being dominant. It is confirmed that the zero-mode wriggling vibrations considered immediately above are directly involved in the formation of the angular distributions of fragments originating from the spontaneous and low-energy fission of nuclei. This makes it possible to describe successfully such distributions for photofission fragments.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Relationship between T-invariance and formation mechanisms for T-odd and T-even asymmetries in the angular distributions of fission fragments of oriented nuclei
The T-invariance condition was analyzed for the amplitude T{sub b,a} of multiparticle multistep elastic or inelastic a → b nuclear reactions. This condition leads to the equality of the amplitude T{sub b,a} to the amplitude T̃{sub ā,b̄} of b̄→ā time-reversed reaction, for which the reaction operator T̃ coincides with the inverse-reaction (b → a) operator. It is shown that, in the case where the original, inverse, and time-reversed reactions are governed by a common T-invariant mechanism, the coefficients D of asymmetries appearing in the differential cross sections for these reactions can be represented in the form of a unified scalar (pseudoscalar) function of arguments equal to the momentum and spin vectors of particles of the initial and final channels of the reactions under analysis. It is also shown that the use of the T-invariance condition for the coefficients D of asymmetries in the differential cross section for the original nuclear reaction that are different in P- and T-parity makes it possible to separate mechanisms leading to nonzero coefficients D for a number of the asymmetries under analysis from the remaining mechanisms leading to zero coefficients D of these asymmetries. It is proven that there exist such asymmetries in the differential cross section for the original reaction whose coefficients vanish for all possible T-invariant mechanisms of their appearance, so that, upon proving experimentally the appearance of nonzero coefficients of these asymmetries in the differential cross section for the original reaction, this fact can be used to assess features of T-noninvariant interactions in nuclear systems.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Orientation of heated premise in the design of insolation passive heating systems
The technique for calculating the start and end times and the direct sunlight illumination period is described. The cumulative solar radiation (SR) falling on the front surface of translucent enclosures (TE) of heated premise (HP) is found. The final design results are based on processing 4-year generalized data from the Parkent weather station.
14 SOLAR ENERGY↗
ENABLING STAR FORMATION VIA SPONTANEOUS MOLECULAR DIPOLE ORIENTATION IN ICY SOLIDS
It is shown here how new experimental data, for the electrical properties of solid CO, can be used to fill important gaps in our understanding of the evolution of prestellar cores. Dust grains with a mantle of CO lead to a reduction in the degree of ionization in these cores by a factor of between 5 and 6. The lifetimes for expulsion of magnetic fields from cores, a process generally necessary for gravitational collapse, are reduced from current estimates of several megayears, by a similar factor. This removes a major inconsistency, since lifetimes now tally with typical ages of prestellar cores of a few hundred thousand to 10{sup 6} yr, derived from observations. With the reduced timescales, cores also escape disruption by Galactic supernova remnants. Our results provide a natural mechanism for the generation of so-called magnetically supercritical cores, in which the magnetic field alone cannot prevent gravitational collapse. In addition, we find a minimum value for the density of prestellar cores of ≥(1.1 ± 0.1) × 10{sup 4} H{sub 2} cm{sup −3}, in agreement with observations.
79 ASTRONOMY AND ASTROPHYSICS↗