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At least 1,405 records · Page 78

Development of a defect stream function, law of the wall/wake method for compressible turbulent boundary layers

The method presented is designed to improve the accuracy and computational efficiency of existing numerical methods for the solution of flows with compressible turbulent boundary layers. A compressible defect stream function formulation of the governing equations assuming an arbitrary turbulence model is derived. This formulation is advantageous because it has a constrained zero-order approximation with respect to the wall shear stress and the tangential momentum equation has a first integral. Previous problems with this type of formulation near the wall are eliminated by using empirically based analytic expressions to define the flow near the wall. The van Driest law of the wall for velocity and the modified Crocco temperature-velocity relationship are used. The associated compressible law of the wake is determined and it extends the valid range of the analytical expressions beyond the logarithmic region of the boundary layer. The need for an inner-region eddy viscosity model is completely avoided. The near-wall analytic expressions are patched to numerically computed outer region solutions at a point determined during the computation. A new boundary condition on the normal derivative of the tangential velocity at the surface is presented; this condition replaces the no-slip condition and enables numerical integration to the surface with a relatively coarse grid using only an outer region turbulence model. The method was evaluated for incompressible and compressible equilibrium flows and was implemented into an existing Navier-Stokes code using the assumption of local equilibrium flow with respect to the patching. The method has proven to be accurate and efficient.

Wahls, Richard A.↗

Electronic structure and exchange interactions in altermagnetic MnGeP 2 in the quasiparticle self-consistent G W approach

The quasiparticle self-consistent 𝐺⁡𝑊 method is used to study the electronic band structure, optical dielectric function, and exchange interactions in chalcopyrite, 𝐼⁢ ‾ 4 ⁢2⁢𝑑, structure MnGeP 2 . The material is found to be an antiferromagnetic semiconductor with a lowest direct gap of 2.44 eV at the Γ point and a lower indirect gap of 1.87 eV from Γ to 𝑀. The material is an altermagnet because the two magnetic atoms of opposite spin are related by a twofold rotation operation perpendicular to the main fourfold rotation inversion axis. The spin splittings along a low symmetry line like 𝑃⁢𝑁 is sizable while at k points on the diagonal mirror planes or on the twofold symmetry axes the spin splitting is zero. The exchange interactions are calculated using a linear response approach. The antiferromagnetic exchange interaction between nearest neighbors in the primitive unit cell is dominating and found to be slightly decreasing upon carrier doping but not sufficiently to change the interaction to become ferromagnetic. The bare (noninteracting) and interacting transverse spin susceptibilities, which provide interatomic site exchange interactions after averaging over the muffin-tin spheres, are calculated from the 𝐺⁡𝑊 band structure and wave functions. From these exchange interactions, the spin wave spectra are obtained along the high symmetry lines and the Néel temperature is calculated using the mean-field and Tyablikov estimations. The dielectric function and the optical absorption spectra are calculated including excitonic effects using the Bethe Salpeter equation. The exchange interactions around Mn Ge defect sites is also studied. While we find it can generate ferromagnetic interactions with neighboring spins, we did not find direct evidence of producing an overall ferromagnetic phase. First, if Mn antisites are introduced by exchanging Mn with a nearby Ge, the interactions stay largely antiferromagnetic. Second, when we add additional Mn, in other words in Mn-rich stoichiometry, the Mn Ge antisites produce a strong ferromagnetic interaction primarily with the Mn in the same basal plane but weaker ferromagnetic interaction with adjacent plane Mn. The interactions between regular lattice Mn stay antiferromagnetic as before and thus favor keeping the antiferromagnetic order along the [001] direction. Adding Mn antisites, however, does lead to a metallic band structure.

36 MATERIALS SCIENCE↗

Magnetic impurities in Kondo insulators: An application to samarium hexaboride

Impurities and defects in Kondo insulators can have an unusual impact on dynamics that blends with effects of intrinsic electron correlations. Such crystal imperfections are difficult to avoid, and their consequences are incompletely understood. In this work, we study magnetic impurities in Kondo insulators via perturbation theory of the s-d Kondo impurity model adapted to small-band-gap insulators. The calculated magnetization and specific heat agree with recent thermodynamic measurements in samarium hexaboride (SmB 6 ). This qualitative agreement supports the physical picture of multichannel Kondo screening of local moments by electrons and holes involving both intrinsic and impurity bands. Specific heat is thermally activated in zero field by Kondo screening through subgap impurity bands and exhibits a characteristic upturn as the temperature is decreased. In contrast, magnetization obtains a dominant quantum correction from partial screening by virtual particle-hole pairs in intrinsic bands. We point out that magnetic impurities could impact de Haas–van Alphen quantum oscillations in SmB6, through the effects of Landau quantization in intrinsic bands on the Kondo screening of impurity moments.

36 MATERIALS SCIENCE↗

Computational Non-Destructive Evaluation Improving Ultrasonic Interrogation of Complex Geometry Composite Parts

Finite element simulation was employed in modeling the ultrasound (UT) pressure pulse propagation through a coupled liquid-composite medium to reproduce experimental data. From the simulation point of view, the proposed approach is challenging when there is a large simulation domain. For example, it is shown that a sub-micron wavelength of an ultrasonic wave requires a mesh size of several microns and this in turn requires significant computational resources, as well as special care in modeling. Some of the simulation results are presented considering that such modeling should reproduce experimental data for a healthy and faulty composite structure with complex geometry. Many possible experimental setups are simulated to demonstrate the non-destructive testing technique. This setup includes the generation of pressure pulse propagating through the tested composite plate and possible scattering by discontinuities (area of different impedance) that may be present in the panel. This scattered pulse together with the baseline pressure pulse generates a signature on the probe element which can be used to locate the position of defects in the structures.

modeling↗

A multigrid method for steady Euler equations on unstructured adaptive grids

A flux-difference splitting type algorithm is formulated for the steady Euler equations on unstructured grids. The polynomial flux-difference splitting technique is used. A vertex-centered finite volume method is employed on a triangular mesh. The multigrid method is in defect-correction form. A relaxation procedure with a first order accurate inner iteration and a second-order correction performed only on the finest grid, is used. A multi-stage Jacobi relaxation method is employed as a smoother. Since the grid is unstructured a Jacobi type is chosen. The multi-staging is necessary to provide sufficient smoothing properties. The domain is discretized using a Delaunay triangular mesh generator. Three grids with more or less uniform distribution of nodes but with different resolution are generated by successive refinement of the coarsest grid. Nodes of coarser grids appear in the finer grids. The multigrid method is started on these grids. As soon as the residual drops below a threshold value, an adaptive refinement is started. The solution on the adaptively refined grid is accelerated by a multigrid procedure. The coarser multigrid grids are generated by successive coarsening through point removement. The adaption cycle is repeated a few times. Results are given for the transonic flow over a NACA-0012 airfoil.

Riemslagh, Kris↗

Weyl-link semimetals

A family of topological semimetallic phases where twofold degenerate gapless points form linked rings is introduced here. We refer to this phase as Weyl-link semimetals. A concrete two-band model with two linked nodal lines is constructed. We demonstrate that the Chern-Simons 3-form depends on the linking number of rings in a generic two-band model. In addition, we show the emergence of zero-energy modes in the Landau level spectrum can reveal the location of nodal lines, providing a method of probing their linking number.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Interplanetary meteoroid debris in LDEF metal craters

The extraterrestrial meteoroid residue found lining craters in the Long Duration Exposure Facility (LDEF) aluminum and gold targets is highly variable in both quantity and type. In typical craters only a minor amount of residue is found and for these craters it is evident that most of the impacting projectile was ejected during crater formation. Less than 10 percent of the craters greater than 100 microns contain abundant residue consistent with survival of a major fraction of the projectile. In these cases the residue can be seen optically as a dark liner and it can easily be analyzed by SEM-EDX techniques. Because they are rare, the craters with abundant residue must be a biased sampling of the meteoroids reaching the earth. Factors that favor residue retention are low impact velocity and material properties such as high melting point. In general, the SEM-EDX observations of crater residues are consistent with the properties of chondritic meteorites and interplanetary dust particles collected in the stratosphere. Except for impacts by particles dominated by single minerals such as FeS and olivine, most of the residue compositions are in broad agreement with the major element compositions of chondrites. In most cases the residue is a thin liner on the crater floor and these craters are difficult to quantitatively analyze by EDX techniques because the electron beam excites both residue and underlying metal substrate. In favorable cases, the liner is thick and composed of vesicular glass with imbedded FeNi, sulfide and silicate grains. In the best cases of meteoroid preservation, the crater is lined with large numbers of unmelted mineral grains. The projectiles fragmented into micron sized pieces but the fragments survived without melting. In one case, the grains contain linear defects that appear to be solar flare tracks. Solar flare tracks are common properties of small interplanetary particles and their preservation during impact implies that the fragments were not heated above 600 C. We are investigating the meteoroid fragments in LDEF metal craters to determine the properties of interplanetary dust and to determine if there are meteoroid types that are overlooked or otherwise undetected in cosmic dust collections obtained from the stratosphere and polar ice.

Brownlee, D. E.↗

Beyond the Toolpath: Site-Specific Melt Pool Size Control Enables Printing of Extra-Toolpath Geometry in Laser Wire-Based Directed Energy Deposition

A variety of techniques have been utilized in metal additive manufacturing (AM) for melt pool size management, including modeling and feed-forward approaches. In a few cases, closed-loop control has been demonstrated. In this research, closed-loop melt pool size control for large-scale, laser wire-based directed energy deposition is demonstrated with a novel modification, i.e., site-specific changes to the controller setpoint were commanded at trigger points, the locations of which were generated by the projection of a secondary geometry onto the primary three-dimensional (3D) printed component geometry. The present work shows that, through this technique, it is possible to print a specific geometry that occurs beyond the actual toolpath of the print head. This is denoted as extra-toolpath geometry and is fundamentally different from other methods of generating component features in metal AM. A proof-of-principle experiment is presented in which a complex oak leaf geometry was embossed on an otherwise ordinary double-bead wall made from Ti-6Al-4V. The process is introduced and characterized primarily from a controls perspective with reports on the performance of the control system, the melt pool size response, and the resulting geometry. The implications of this capability, which extend beyond localized control of bead geometry to the potential mitigations of defects and functional grading of component properties, are discussed.

36 MATERIALS SCIENCE↗

Cryogenic Quenching Process for Electronic Part Screening

The use of electronic parts at cryogenic temperatures (less than 100 C) for extreme environments is not well controlled or developed from a product quality and reliability point of view. This is in contrast to the very rigorous and well-documented procedures to qualify electronic parts for mission use in the 55 to 125 C temperature range. A similarly rigorous methodology for screening and evaluating electronic parts needs to be developed so that mission planners can expect the same level of high reliability performance for parts operated at cryogenic temperatures. A formal methodology for screening and qualifying electronic parts at cryogenic temperatures has been proposed. The methodology focuses on the base physics of failure of the devices at cryogenic temperatures. All electronic part reliability is based on the bathtub curve, high amounts of initial failures (infant mortals), a long period of normal use (random failures), and then an increasing number of failures (end of life). Unique to this is the development of custom screening procedures to eliminate early failures at cold temperatures. The ability to screen out defects will specifically impact reliability at cold temperatures. Cryogenic reliability is limited by electron trap creation in the oxide and defect sites at conductor interfaces. Non-uniform conduction processes due to process marginalities will be magnified at cryogenic temperatures. Carrier mobilities change by orders of magnitude at cryogenic temperatures, significantly enhancing the effects of electric field. Marginal contacts, impurities in oxides, and defects in conductor/conductor interfaces can all be magnified at low temperatures. The novelty is the use of an ultra-low temperature, short-duration quenching process for defect screening. The quenching process is designed to identify those defects that will precisely (and negatively) affect long-term, cryogenic part operation. This quenching process occurs at a temperature that is at least 25 C colder than the coldest expected operating temperature. This quenching process is the opposite of the standard burn-in procedure. Normal burn-in raises the temperature (and voltage) to activate quickly any possible manufacturing defects remaining in the device that were not already rejected at a functional test step. The proposed inverse burn-in or quenching process is custom-tailored to the electronic device being used. The doping profiles, materials, minimum dimensions, interfaces, and thermal expansion coefficients are all taken into account in determining the ramp rate, dwell time, and temperature.

Sheldon, Douglas J.↗

Quantum spin liquids bootstrapped from Ising criticality in Rydberg arrays

Arrays of Rydberg atoms constitute a highly tunable, strongly interacting venue for the pursuit of exotic states of matter. We develop a strategy for accessing a family of fractionalized phases known as quantum spin liquids in two-dimensional Rydberg arrays. We specifically use effective field theory methods to study arrays assembled from Rydberg chains tuned to an Ising phase transition that famously hosts emergent fermions propagating within each chain. This highly entangled starting point allows us to naturally access spin liquids familiar from Kitaev's honeycomb model—albeit from an entirely different framework. In particular, we argue that finite-range repulsive Rydberg interactions, which frustrate nearby symmetry-breaking orders, can enable coherent propagation of emergent fermions between the chains in which they were born. Delocalization of emergent fermions across the full two-dimensional Rydberg array yields a gapless Z 2 spin liquid with a single massless Dirac cone. Here, the Rydberg occupation numbers exhibit universal power-law correlations that provide a straightforward experimental diagnostic of this phase. We further show that explicitly breaking symmetries perturbs the gapless spin liquid into gapped, topologically ordered descendants: Breaking lattice symmetries generates toric-code topological order, whereas introducing Floquet-mediated chirality generates non-Abelian Ising topological order. In the toric-code phase, we analytically construct microscopic incarnations of non-Abelian defects, which can be created and transported by dynamically controlling the atom positions in the array. Our work suggests that appropriately tuned Rydberg arrays provide a cold-atoms counterpart of solid-state “Kitaev materials” and, more generally, it spotlights a different angle for pursuing experimental platforms for Abelian and non-Abelian fractionalization.

36 MATERIALS SCIENCE↗

Manipulating topological properties in Bi 2 Se 3 / BiSe /transition metal dichalcogenide heterostructures with interface charge transfer

Heterostructures of topological insulator Bi 2 Se 3 on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and magnetic orders. Here, the diverse interface attributes, such as material combination, charge re-arrangement, defect and strain, can be utilized to manipulate the quantum properties of this class of materials. Recent experiments of Bi 2 Se 3 /NbSe 2 heterostructures show signatures of strong Rashba band splitting due to the presence of a BiSe buffer layer, but the atomic level mechanism is not fully understood. We conduct first-principles studies of the Bi 2 Se3/BiSe/TMDC heterostructures with five different TMDC substrates (1T phase VSe 2 , MoSe 2 , TiSe 2 , and 2H phase NbSe 2 , MoSe 2 ). We find significant charge transfer at both BiSe/TMDC and Bi 2 Se 3 /BiSe interfaces driven by the work function difference, which stabilizes the BiSe layer as an electron donor and creates interface dipole. The electric field of the interface dipole breaks the inversion symmetry in the Bi 2 Se 3 layer, leading to the giant Rashba band splitting in two quintuple layers and the recovery of the Dirac point in three quintuple layers, with the latter otherwise only occurring in thicker samples with at least six Bi 2 Se 3 quintuple layers. Besides, we find that strain can significantly affect the charge transfer at the interfaces. Our study presents a promising avenue for tuning topological properties in heterostructures of two-dimensional materials, with potential applications in quantum devices.

36 MATERIALS SCIENCE↗

Strain coupling of oxygen non-stoichiometry in perovskite thin films

The effects of strain and oxygen vacancies on perovskite thin films have been studied in great detail over the past decades and have been treated separately from each other. While epitaxial strain has been realized as a tuning knob to tailor the functional properties of correlated oxides, oxygen vacancies are usually regarded as undesirable and detrimental. In transition metal oxides, oxygen defects strongly modify the properties and functionalities via changes in oxidation states of the transition metals. However, such coupling is not well understood in epitaxial films, but rather deemed as cumbersome or experimental artifact. Only recently it has been recognized that lattice strain and oxygen non-stoichiometry are strongly correlated in a vast number of perovskite systems and that this coupling can be beneficial for information and energy technologies. Recent experimental and theoretical studies have focused on understanding the correlated phenomena between strain and oxygen vacancies for a wide range of perovskite systems. These correlations not only include the direct relationship between elastic strain and the formation energy of oxygen vacancies, but also comprise highly complex interactions such as strain-induced phase transitions due to oxygen vacancy ordering. Therefore, we aim in this review to give a comprehensive overview on the coupling between strain and oxygen vacancies in perovskite oxides and point out the potential applications of the emergent functionalities strongly coupled to oxygen vacancies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Genetic variation and radiation quality impact cancer promoting cellular phenotypes in response to HZE exposure

There exists a wide degree of genetic variation within the normal human population which includes disease free individuals with heterozygote defects in major DNA repair genes. A lack of understanding of how this genetic variation impacts cellular phenotypes that inform cancer risk post heavy ion exposure poses a major limitation in developing personalized cancer risk assessment astronauts. We initiated a pilot study with Human Mammary Epithelial Cell strains (HMEC) derived from wild type, a p16 silenced derivative of wild type, and various genetic variants that were heterozygote for DNA repair genes; BRCA1, BRCA2 and ATM. Cells strains were exposed to different high and low LET radiation qualities to generate both simple and complex lesions and centrosome aberrations were examined as a surrogate marker of genomic instability and cancer susceptibility post different exposures. Our results indicate that centrosome aberration frequency is higher in the genetic variants under study. The aberration frequency increases with dose, complexity of the lesion generated by different radiation qualities and age of the individual. This increase in genomic instability correlates with elevated check-point activation post radiation exposure. These studies suggest that the influence of individual genetics on cell cycle regulation could modify the degree of early genomic instability in response to complex lesions and potentially define cancer predisposition in response to HZE exposure. These results will have significant implications in estimating cancer susceptibility in genetically variant individuals exposed to HZE particles.

59 BASIC BIOLOGICAL SCIENCES↗

JARVIS-Leaderboard: a large scale benchmark of materials design methods

Abstract Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC), and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard/

36 MATERIALS SCIENCE↗

Exploring strain rate effects upon 3D materials using high speed in situ X-ray tomoscopy

Cellular materials are ubiquitous in our modern society. They may be stochastic gas-blown foams (e.g., polyurethane), foamed starches (e.g., cereals), or, in this case, 3D printed microlattices. Failure in these materials is often driven by surface or sub-surface defects, which may be nucleated at a surface roughness, an interior void, or inclusion interfaces that may not be typically observable. Obfuscating our understanding further, bulk materials are known to exhibit strain-rate-dependent mechanical response, making a subsurface understanding of damage even more critical. For the first time, an in situ uniaxial mechanical loading stage that simultaneously rotates specimens up to 18 Hz was fielded at a synchrotron for 3D tomographic imaging. This capability opens a plethora of materials science opportunities to explore strain rate effects in materials and examining deformation, fracture, and delamination’s (in composites) for a complete 3D picture (movie) of material response. We demonstrate the deformation of 3D printed polymer lattice structures, of three different material types, at 0.25, 1.1, and 2.2 s −1 strain rates. We successfully imaged the 3D deformation of these materials and can directly compare the same printed structure to the three material types at three strain rates, all in 3D. Material point method simulations were applied to one of the materials to better understand the role of voids on the 3D printed structure’s performance.

36 MATERIALS SCIENCE↗

Homotopy characterization of non-Hermitian Hamiltonians

We revisit the problem of classifying topological band structures in non-Hermitian systems. Recently, a solution has been proposed, which is based on redefining the notion of energy band gap in two different ways, leading to the so-called “point-gap” and “line-gap” schemes. However, simple Hamiltonians without band degeneracies can be constructed which correspond to neither of the two schemes. Here, we resolve this shortcoming of the existing classifications by developing the most general topological characterization of non-Hermitian bands for systems without a symmetry. Our approach, which is based on homotopy theory, makes no particular assumptions on the band gap, and predicts significant extensions to the previous classification frameworks. In particular, we show that the one-dimensional invariant generalizes from $\mathbb{Z}$ winding number to the non-Abelian braid group, and that depending on the braid group invariants, the two-dimensional invariants can be cyclic groups $\mathbb{Z}_n$ (rather than $\mathbb{Z}$ Chern number). Finally, we interpret these results in terms of a correspondence with gapless systems, and we illustrate them in terms of analogies with other problems in band topology, namely, the fragile topological invariants in Hermitian systems and the topological defects and textures of nematic liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Deep acceptors and their diffusion in Ga 2 O 3

β–Ga2O 3 is a wide-bandgap material with promising applications in high-power electronics. While n-type doping is straightforward, p-type doping is elusive, with only deep acceptors available. We explore the properties of these acceptors, from the point of view of achieving stable semi-insulating layers, which are essential in many device structures. Using hybrid density functional theory, we obtain the comprehensive first-principles results for a variety of deep-acceptor impurities in Ga 2 O 3 . Among the impurities examined, nitrogen on an oxygen site and magnesium on a gallium site have particularly low formation energies, making them prime candidates for acceptor doping. Closer inspection of various configurations shows that Mg can incorporate not only on Ga sites (where it acts as a deep acceptor under n-type conditions) but also on O sites, where it acts as a deep donor. Mg interstitials adopt a split-interstitial configuration, sharing a site with a host Ga atom. Similarly, N substituting on an O site acts as a compensating center, but N can also incorporate on the Ga site. We evaluate the diffusivities of these species in the crystal by calculating migration barriers and considering which native defects assist in diffusion. We find that diffusion of N is dominantly assisted by O vacancies, while Mg diffusion is assisted by gallium interstitials. Diffusion of Mg proceeds with significantly lower activation energies than diffusion of N. Our results can be used to assess activation energies and diffusion mechanisms for other impurities in Ga 2 O 3 .

36 MATERIALS SCIENCE↗

Estimability of geodetic parameters from space VLBI observables

The feasibility of space very long base interferometry (VLBI) observables for geodesy and geodynamics is investigated. A brief review of space VLBI systems from the point of view of potential geodetic application is given. A selected notational convention is used to jointly treat the VLBI observables of different types of baselines within a combined ground/space VLBI network. The basic equations of the space VLBI observables appropriate for convariance analysis are derived and included. The corresponding equations for the ground-to-ground baseline VLBI observables are also given for a comparison. The simplified expression of the mathematical models for both space VLBI observables (time delay and delay rate) include the ground station coordinates, the satellite orbital elements, the earth rotation parameters, the radio source coordinates, and clock parameters. The observation equations with these parameters were examined in order to determine which of them are separable or nonseparable. Singularity problems arising from coordinate system definition and critical configuration are studied. Linear dependencies between partials are analytically derived. The mathematical models for ground-space baseline VLBI observables were tested with simulation data in the frame of some numerical experiments. Singularity due to datum defect is confirmed.

Adam, Jozsef↗