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At least 199 records · Page 11

Area-Preserving Mapping of 3D Carotid Ultrasound Images Using Density-Equalizing Reference Map

Carotid atherosclerosis is a focal disease at the bifurcations of the carotid artery. To quantitatively monitor the local changes in the vessel-wall-plus-plaque thickness (VWT) and compare the VWT distributions for different patients or for the same patients at different ultrasound scanning sessions, a mapping technique is required to adjust for the geometric variability of different carotid artery models. In this work, we propose a novel method called density-equalizing reference map (DERM) for mapping 3D carotid surfaces to a standardized 2D carotid template, with an emphasis on preserving the local geometry of the carotid surface by minimizing the local area distortion. The initial map was generated by a previously described arc-length scaling (ALS) mapping method, which projects a 3D carotid surface onto a 2D non-convex L-shaped domain. A smooth and area-preserving flattened map was subsequently constructed by deforming the ALS map using the proposed algorithm that combines the density-equalizing map and the reference map techniques. This combination allows, for the first time, one-to-one mapping from a 3D surface to a standardized non-convex planar domain in an area-preserving manner. Evaluations using 20 carotid surface models show that the proposed method reduced the area distortion of the flattening maps by over 80% as compared to the ALS mapping method.

60 APPLIED LIFE SCIENCES↗

The seeds and homogeneous nucleation of photoinduced nonthermal melting in semiconductors due to self-amplified local dynamic instability

Laser-induced nonthermal melting in semiconductors has been studied over the past four decades, but the underlying mechanism is still under debate. Here, by using an advanced real-time time-dependent density functional theory simulation, we reveal that the photoexcitation-induced ultrafast nonthermal melting in silicon occurs via homogeneous nucleation with random seeds originating from a self-amplified local dynamic instability. Because of this local dynamic instability, any initial small random thermal displacements of atoms can be amplified by a charge transfer of photoexcited carriers, which, in turn, creates a local self-trapping center for the excited carriers and yields the random nucleation seeds. Because a sufficient amount of photoexcited hot carriers must be cooled down to band edges before participating in the self-amplification of local lattice distortions, the time needed for hot carrier cooling is the response for the longer melting time scales at shorter laser wavelengths. This finding provides fresh insights into photoinduced ultrafast nonthermal melting.

42 ENGINEERING↗

Ab Initio Study of the Effect of Mono-Vacancies on the Metastability of Ga-Stabilized δ-Pu

Most experimental studies on metallic Pu are on the room temperature monoclinic α-phase or the fcc Ga stabilized δ-phase. Stabilized δ-phase Pu-Ga alloys are metastable and exhibit a martensitic phase transformation to α’-phase at low temperatures, or applied shear, with concentrations lower than three atomic percent Ga. By using first principles, we explore the metastability of δ-phase by investigating the structural and electronic behavior induced by Ga alloying and by a mono-vacancy point defect. We find that a site substitutional Ga induces a tetragonal distortion in the lattice affected by hybridization of Ga 4p and Pu 6d states. With the addition of a mono-vacancy, a monoclinic or tetragonal distortion forms locally (dependent on its distance from Ga), and decoupling of the Pu 5f and 6d states and broadening of the 6d states occurs. This response enables hybridization of Pu 6d with the Ga 4p states affecting the mono-vacancy formation energy. Thus, stabilization of the fcc lattice correlates with hybridization of Pu 6d states with Ga 4p states, and this becomes more evident in the presence of a mono-vacancy.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Experimental investigation at Mach 8 of the effects of projections and cavities on heat transfer to a model of the Viking aeroshell

An experimental investigation into the aerodynamic heating on a Mars entry vehicle shape with several types of local surface distortion is presented. The configurations tested were 0.033-scale models of a spherically blunted 70 deg half-angle cone with two protuberances of different length, representing the tube leading to the gas chromograph mass spectrometer, and two aeroshell-bioshield attachment points of different size. These models were tested at free-stream Reynolds numbers per meter of 3.7 million and 17 million over an angle-of-attack range from 0 to 18 deg in the Langley Mach 8 variable density hypersonic tunnel. The phase change-coating technique was used to measure heat transfer coefficient. The long protuberance caused more severe interference heating than the short protuberance for the same conditions. When the short projection was located close to the edge of the aeroshell, the interference heating was greater than that on the same projection when located near the vertex. A significant increase in heat transfer coefficient was measured only on the larger aeroshell-bioshield attachment point.

Creel, T. R., Jr.↗

Diffraction Analysis Of Distorted Reflector Antennas

Effects of systematic distortions of surfaces on radiation patterns predicted. Computer program for Diffraction Analysis of Reflector Antennas Subject to Systematic Distortions predicts performance of reflector antennas subject to sinusoidal, thermal, or gravitational distortions. Provides local interpolation algorithm readily applied to nonregular distribution of data. Developed in UNIVAC FORTRAN 77 for UNIVAC computer.

Rahmat-Samii, Yahya↗

Counterrotating prop-fan simulations which feature a relative-motion multiblock grid decomposition enabling arbitrary time-steps

Improvements are presented of a computer algorithm developed for the time-accurate flow analysis of rotating machines. The flow model is a finite volume method utilizing a high-resolution approximate Riemann solver for interface flux definitions. The numerical scheme is a block LU implicit iterative-refinement method which possesses apparent unconditional stability. Multiblock composite gridding is used to orderly partition the field into a specified arrangement of blocks exhibiting varying degrees of similarity. Block-block relative motion is achieved using local grid distortion to reduce grid skewness and accommodate arbitrary time step selection. A general high-order numerical scheme is applied to satisfy the geometric conservation law. An even-blade-count counterrotating unducted fan configuration is chosen for a computational study comparing solutions resulting from altering parameters such as time step size and iteration count. The solutions are compared with measured data.

Janus, J. Mark↗

Flow-Field Survey in the Test Region of the SR-71 Aircraft Test Bed Configuration

A flat plate and faired pod have been mounted on a NASA SR-71A aircraft for use as a supersonic flight experiment test bed. A test article can be placed on the flat plate; the pod can contain supporting systems. A series of test flights has been conducted to validate this test bed configuration. Flight speeds to a maximum of Mach 3.0 have been attained. Steady-state sideslip maneuvers to a maximum of 2 deg have been conducted, and the flow field in the test region has been surveyed. Two total-pressure rakes, each with two flow-angle probes, have been placed in the expected vicinity of an experiment. Static-pressure measurements have been made on the flat plate. At subsonic and low supersonic speeds with no sideslip, the flow in the surveyed region is quite uniform. During sideslip maneuvers, localized flow distortions impinge on the test region. Aircraft sideslip does not produce a uniform sidewash over the test region. At speeds faster than Mach 1.5, variable-pressure distortions were observed in the test region. Boundary-layer thickness on the flat plate at the rake was less than 2.1 in. For future experiments, a more focused and detailed flow-field survey than this one would be desirable.

Mizukami, Masashi↗

Nanolaminate Mirrors With "Piston" Figure-Control Actuators

Efforts are under way to develop a special class of thin-shell curved mirrors for high-resolution imaging in visible and infrared light in a variety of terrestrial or extraterrestrial applications. These mirrors can have diameters of the order of a meter and include metallic film reflectors on nanolaminate substrates supported by multiple distributed piezoceramic gpiston h-type actuators for micron-level figure control. Whereas conventional glass mirrors of equivalent size and precision have areal mass densities between 50 and 150 kg/sq m, the nanolaminate mirrors, including not only the reflector/ shell portions but also the actuators and the backing structures needed to react the actuation forces, would have areal mass densities that may approach .5 kg/m2. Moreover, whereas fabrication of a conventional glass mirror of equivalent precision takes several years, the reflector/shell portion of a nanolaminate mirror can be fabricated in less than a week, and its actuation system can be fabricated in 1 to 2 months. The engineering of these mirrors involves a fusion of the technological heritage of multisegmented adaptive optics and deformable mirrors with more recent advances in metallic nanolaminates and in mathematical modeling of the deflections of thin, curved shells in response to displacements by multiple, distributed actuators. Because a nanolaminate shell is of the order of 10 times as strong as an otherwise identical shell made of a single, high-strength, non-nanolaminate metal suitable for mirror use, a nanolaminate mirror can be made very thin (typically between 100 and 150 m from the back of the nanolaminate substrate to the front reflecting surface). The thinness and strength of the nanolaminate are what make it possible to use distributed gpiston h-type actuators for surface figure control with minimal local concentrated distortion (called print-through in the art) at the actuation points.

Lowman, Andrew↗

Enhancing Mechanical Properties of a Medium-Entropy Alloy by Regulating Mo Addition

Some multi-principal element alloys (MPEAs), including equiatomic, single-phase CrCoNi and CrCoFeMnNi are now widely recognized for their remarkable combinations of pronounced hardening rates, high ductility, and exceptional fracture toughness at room and cryogenic temperatures. To push the limit of hardenability of the medium-entropy alloy, the strategies associated with local lattice distortion or stacking fault energy (SFE) reduction that promote complex heterogeneity and defect dynamics require further investigation. The purposes of this study are to (1) further enhance the mechanical properties of a typical medium-entropy NiCoCr with alloying Mo, and (2) understand the strengthening mechanism of a Mo-added medium-entropy alloys.

Hung, Chang-Yu↗

Effect of Inlet Air Distortion on the Steady-State and Surge Characteristics of an Axial-Flow Turbojet Compressor

An investigation was conducted in an altitude test chamber to determine the effects of inlet airflow distortion on the compressor steady-state and surge characteristics of a high-pressure ratio, axial-flow turbojet engine. Circumferential-type inlet flow distortions were investigated, which covered a range of distortion sector angles from 20 deg to 168 deg and distortion levels up to 22 percent. The presence of inlet airflow distortions at the compressor face resulted in a substantial increase in the local pressure ratio in the distorted region, primarily for the inlet stages. The local pressure ratio in the distorted region for the inlet stages increased as either the distortion sector angle decreased or the percent distortion increased. The average compressor-surge pressure ratio was much more sensitive to inlet airflow distortions at lower engine speeds than at engine speeds near rated. Hence, compressor-surge margin reduction due to inlet airflow distortion was quite severe at the lower engine speeds. Although the average compressor-surge pressure ratio was generally reduced with inlet flow distortion, local pressure ratios across the distorted sector of the compressor were obtained during surge and were significantly greater than the normal compressor-surge pressure ratio. This was a result of increased loading of the inlet stages in the distorted region.

Ciepluch, Carl C.↗

EXAFS investigation of the local structure in URu 2-x Fe x Si 2 : Evidence for distortions below 100 K

X-ray absorption measurements at the U L III , Ru K , and Fe K edges are reported for the hidden order (HO) material URu 2 - x Fe x Si 2 ( x = 0 , 0.05, 0.08, 0.10, 0.12, 0.15, and 0.20) as a function of x and temperature T . Furthermore, when Fe is substituted for Ru, the local structure about Fe shrinks slightly and the first neighbor Fe-Si bond length decreases by ≈ 0.05 Å . More importantly excess disorder is observed below 80–100 K (the coherence temperature T * ) in plots of the Debye-Waller factor σ 2 ( σ is the width of the pair distribution function); at low T the data deviate from the usual Einstein or correlated-Debye model plots. This excess disorder is most prominent for the Ru-Si bond, and σ 2 actually increases below 80 K. These results suggest a local orthorhombic distortion with B 1 g -like symmetry that develops below 80–100 K. A model that describes these local distortions is presented, and discussed in terms of other measurements that indicate a breaking of fourfold symmetry at low T . In addition, the square root of the difference between σ 2 ( T ) for the Ru-Si pair and a Debye fit to these data serves as an order parameter for this orthorhombic distortion, in the temperature range below 100 K. This quantity is a length related to a - b , the difference between the a and b lattice constants in the orthorhombic phase, and provides a connection between this distortion and T * . X-ray absorption near edge structure (XANES) measurements also show that there are no changes in the edge positions down to 0.1 eV for any edge as a function of x , for T in the HO regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Out-of-Plane Sulfur Distortions in the Bi4O4S3 Superconductor

The local atomic structure of the non-magnetic layered superconductor Bi4O4S3 was investigated using neutron diffraction and pair density function (PDF) analysis. Although on average, the crystal structure is well ordered, evidence for local, out–of–plane sulfur distortions is provided, which may act as a conduit for charge transfer from the SO4 blocks into the superconducting BiS2 planes. In contrast with LaO1−xFxBiS2, no sulfur distortions were detected in the planes, which indicates that charge density wave fluctuations are not supported in Bi4O4S3.

Philip, Sharon S. (ORCID:000000031055718X)↗

Tuning optical properties and local lone-pair off-centering in “hollow” FA 1− x { en } x Pb η−y Sn y Br 3 perovskites

Hollow metal halide perovskites, while a relatively recent discovery, have already been shown to push the boundaries of tuneability within an inherently limited compositional space. Here, we further expand our knowledge of these complex materials demonstrating the ability to control optical properties and local structure, notably lone-pair induced off-centering. We focus on the mixed metal FA 1−x en x Pb η−y Sn y Br 3 hollow perovskites. These compounds have wide ranging optical gaps from 1.9 eV (deep red) to 2.6 eV (light yellow), combining the anomalous bandgap red-shifting of Pb/Sn mixing with the blue-shifting effects of the organic substitution. Average and local structural studies employing single crystal X-ray diffraction and total X-ray scattering pair distribution function analyses respectively suggest strong incoherent off-centering distortions that are locally correlated with Sn concentration. The inclusion of ethylenediammonium dications appears to regulate metal off-centering, opening new opportunities of research into this phenomenon.

Balvanz, Adam [Northwestern University, Evanston, ↗

Entanglement structures in quantum field theories. II. Distortions of vacuum correlations through the lens of local observers

When observing a quantum field via detectors with access to only the mixed states of spatially separated, local regions—a ubiquitous experimental design—the capacity to access the full extent of distributed entanglement can be limited, shrouded by classical correlations. By performing projective measurements of the field external to two detection patches and classically communicating the results, underlying pure states may be identified for which entanglement quantification is clear. In the Gaussian continuous-variable states of the free scalar field vacuum, this protocol uncovers a disparity between the spacelike entanglement established within the field and that which is locally detectable. Further, this discrepancy is found to grow exponentially with the separation between observation regions. The protocol developed herein offers insight and practical guidance for clarifying the unavoidable distortion of quantum field correlations when viewed from the vantage of a pair of local observers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Interplay between electron localization, magnetic order, and Jahn-Teller distortion dictates LiMnO2 phase stability

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooperative Jahn-Teller (JT) distortions of in octahedral environments, Mn migration, and phase transformations to spinel-like order, all of which affect the electrochemical performance. These physically complex phenomena motivate an re-examination of the Li-Mn-O rock-salt space, with a focus on the thermodynamics of the prototypical, polymorphs. It is found that the generalized gradient approximation (GGA-PBEsol) and meta-GGA ( ) density functionals with empirically fitted on-site Hubbard corrections yield spurious stable phases for , such as predicting a phase with -like order ( ) to be the ground state instead of the orthorhombic (Pmmn) phase, which is the experimentally known ground state. Accounting for antiferromagnetic order in each structure is shown to have a substantial effect on the total energies and resulting phase stability. By using hybrid-GGA (HSE06) and GGA with self-consistent Hubbard parameters (on-site and inter-site ) calculated from linear response theory, the experimentally observed phase stability trends are recovered. The calculated on-site between Mn- states in the experimentally observed orthorhombic, layered, and spinel phases are significantly smaller than in and disordered layered structures, by within GGA. The smaller values of are shown to be correlated with a collinear ordering of JT distortions, in which all orbitals are oriented in the same direction. This cooperative JT effect can lead to greater electron delocalization from Mn along the states due to increased Mn-O covalency, which contributes to the greater electronic stability compared to the phases with noncollinear JT arrangements. The structures with collinear ordering of JT distortions also generate greater vibrational entropy, which helps stabilize these phases at high temperature. These phases are shown to be strongly insulating with large calculated band gaps , which are computed using HSE06 and .

Kam, Ronald L↗

Size dependent lattice pseudosymmetry for frustrated decahedral nanoparticles

Geometric frustration—where geometry prevents simultaneous satisfaction of local interactions—generates pseudosymmetry and emergent behaviors across physical and biological systems. At the nanoscale, pseudosymmetric features in crystalline materials manifest as local strain and distortion, but how they depend on particle size and control structural stability remains unclear. Here, we report the first study of a size-dependent crossover in pseudosymmetry in multi-twinned gold nanoparticles (NPs), combining four-dimensional scanning transmission electron microscopy with nanoscale strain mapping grounded in continuum solid mechanics. Analysis of more than 20 decahedral NPs (20–55 nm) reveals pronounced heterogeneity in multiple modes of in-plane strain and displacement field in small NPs as five tetrahedral grains close the geometric gap, without extended defects. With increasing particle size, strain fields homogenize across grains and local phases shift from predominantly low-symmetry body-centered tetragonal motifs at small sizes to face-centered cubic character approaching the bulk limit. We identify a crossover particle size of ~35 nm, well below bulk, correlating with a transition from modified-Wulff shapes to pentagonal bipyramids, consistent with finite element predictions. This quantitative framework for mapping size-dependent strain and pseudosymmetry enables precise design and control of functional crystalline solids and phase transformation for catalysis, photonics, electronics, and energy storage.

Lin, Oliver [University of Illinois at Urbana-Cham↗

Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO2

VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase, characterized by V–V dimerized structures, to a metallic rutile (R) phase above 340 K. This transition is accompanied by a magnetic change: the M1 phase exhibits a non-magnetic spin-singlet state, while the R phase exhibits a state with local magnetic moments. Simultaneous simulation of the structural, electric, and magnetic properties of this compound is of fundamental importance, but the M1 phase alone has posed a significant challenge to the density functional theory (DFT). In this study, we show none of the commonly used DFT functionals, including those combined with on-site Hubbard U to treat 3d electrons better, can accurately predict the V–V dimer length. The spin-restricted method tends to overestimate the strength of the V–V bonds, resulting in a small V–V bond length. Conversely, the spin-symmetry-breaking method exhibits the opposite trends. Each of these two bond-calculation methods underscores one of the two contentious mechanisms, i.e., Peierls lattice distortion or Mott localization due to electron–electron repulsion, involved in the metal–insulator transition in VO2. To elucidate the challenges encountered in DFT, we also employ an effective Hamiltonian that integrates one-dimensional magnetic sites, thereby revealing the inherent difficulties linked with the DFT computations.

Chemistry↗

Understanding the metal-to-insulator transition in La1−xSrxCoO3−δ and its applications for neuromorphic computing

Abstract Transition metal oxides that exhibit a metal-to-insulator transition (MIT) as a function of oxygen vacancy concentration are promising systems to realize energy-efficient platforms for neuromorphic computing. However, the current lack of understanding of the microscopic mechanism driving the MIT hinders the realization of effective and stable devices. Here we investigate defective cobaltites and we unravel the structural, electronic, and magnetic changes responsible for the MIT when oxygen vacancies are introduced in the material. We show that, contrary to accepted views, cooperative structural distortions instead of local bonding changes are responsible for the MIT, and we describe the subtle interdependence of structural and magnetic transitions. Finally, we present a model, based on first principles, to predict the required electric bias to drive the transition, showing good agreement with available measurements and providing a paradigm to establish design rules for low-energy cost devices.

36 MATERIALS SCIENCE↗