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At least 1,117 records · Page 62

Opto-valleytronic imaging of atomically thin semiconductors

Transition metal dichalcogenide semiconductors represent elementary components of layered heterostructures for emergent technologies beyond conventional opto-electronics. In their monolayer form they host electrons with quantized circular motion and associated valley polarization and valley coherence as key elements of opto-valleytronic functionality. Here, we introduce two-dimensional polarimetry as means of direct imaging of the valley pseudospin degree of freedom in monolayer transition metal dichalcogenides. Using MoS 2 as a representative material with valley-selective optical transitions, we establish quantitative image analysis for polarimetric maps of extended crystals, and identify valley polarization and valley coherence as sensitive probes of crystalline disorder. Moreover, we find site-dependent thermal and non-thermal regimes of valley-polarized excitons in perpendicular magnetic fields. Finally, we demonstrate the potential of widefield polarimetry for rapid inspection of opto-valleytronic devices based on atomically thin semiconductors and heterostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Pulse-shaping assisted multidimensional coherent electronic spectroscopy

Understanding nuclear and electronic dynamics of molecular systems has advanced considerably by probing their nonlinear responses with a suitable sequence of pulses. Moreover, the ability to control crucial parameters of the excitation pulses, such as duration, sequence, frequency, polarization, slowly varying envelope, or carrier phase, has led to a variety of advanced time-resolved spectroscopic methodologies. Recently, two-dimensional electronic spectroscopy with ultrashort pulses has become a more and more popular tool since it allows to obtain information on energy and coherence transfer phenomena, line broadening mechanisms, or the presence of quantum coherences in molecular complexes. Here, we present a high fidelity two-dimensional electronic spectroscopy setup designed for molecular systems in solution. It incorporates the versatility of pulse-shaping methods to achieve full control on the amplitude and phase of the individual exciting and probing pulses. Selective and precise amplitude- and phase-modulation is shown and applied to investigate electronic dynamics in several reference molecular systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Thixotropic spectra and Ashby-style charts for thixotropy

There is no universal model for thixotropy, and comparing thixotropic effects between different fluids is a subtle yet challenging problem. We introduce a generalized (model-insensitive) framework for comparing thixotropic properties based on thixotropic spectra. A superposition of exponential stress modes distributed over thixotropic time scales is used to quantify buildup and breakdown times and mode strengths in response to step-change input. This mathematical framework is tested with several experimental step-shear rate data on colloidal suspensions. Low-dimensional metrics based on moments of the distribution reveal characteristic average thixotropic properties, which are visualized on Ashby-style diagrams. This method outlines a framework for describing thixotropy across a diverse range of microstructures, supporting scientific studies as well as material selection for engineering design applications.

Mechanics↗

Selection principles and pattern formation in fluid mechanics and nonlinear shell theory

Wave theories of vortex breakdown were studied. A setting which involved dynamical systems and bifurcations of homoclinic and heteroclinic orbits in infinite-dimensional spaces was investigated. The determination of axisymmetric inviscid flows bifurcating from the primary flow lead to the study of a system of ordinary differential equations. The problem of rotating plane Couette flow was solved by means of the structure parameter approach.

Sather, Duane P.↗

Assessment of the Analysis Capability for Core-wide PWR Pellet-Clad Interaction (PCI) Screening

The Level 1 Milestone, L1:CASL.P13.03, “Assess the analysis capability for core-wide PWR Pellet-Clad Interaction (PCI) screening and demonstrate detailed 3-D analysis on selected sub-region.”, has been completed by the Fuels, Materials and Chemistry and Physics Integration focus areas of CASL. This report illustrates the application of VERA simulation to PWR core-wide PCI screening, with emphasis on the multi-dimensional analysis capabilities of BISON fuel performance code. The VERA codes utilized in this effort are: the fuel performance code BISON and the VERA-CS sub-element, which combines the neutron transport code MPACT and the thermal-hydraulics code COBRA-TF (CTF). The target reactor for this work is Watts Bar Unit 1, Cycles 6 and 7, selected on the basis that PCI failures had occurred during power start-up in both cycles, despite the moderate power levels, which offered an interesting test of the code’s veracity and a particularly challenging condition for this Milestone’s assessment. The analysis began by performing BISON-IN-VERA, i.e. VERA-CS + BISON, quarter-core depletion calculations, from which limiting assemblies and limiting fuel rods were selected using a four-parameter selection criterion: high power, high temperature, small gap thickness and high cladding hoop stress. The cladding material being Westinghouse Zirlo, the analysis utilized a new material model developed for this cladding by CASL’s FMC team using open literature sources. The VERA-CS + BISON analysis resulted in identifying 51 limiting rods as candidates for more detailed PCI analysis using stand-alone BISON, employing local 2D and 3D geometric models. This local-effects BISON analysis provided detailed PCI failure assessment, considering the impact of power histories on the two potential sources of PCI failure: the classical SCC-PCI and the missing pellet surface geometry MPS-PCI. The 51-rod analyses of Watts Bar Unit 1 cycle 6 and 7 revealed that the classical SCC-PCI stress levels were well below the failure threshold determined in a previous CASL study, which implicated the other mode of failure, namely MPS-PCI. Considering MPS defects to be the root cause for the failure, the local-effects calculations was repeated using MPS defect sizes equal to and larger than Westinghouse quality assurance standards. Initial results of this new analysis showed a significant increase in the cladding stress, indicating that an MPS may have been present in cycle 6 and 7 for the failure to occur. In order to determine the size of MPS needed for cycle 6 and 7 rods to fail, a sensitivity study using 2-D and 3-D models was performed. The results showed cladding hoop stresses, while remaining below the failure level for an MPS of equal size to the acceptance standard, continued to increase as the size of the MPS increased. This report has demonstrated the use of BISON, in consort with VERA’s simulation methodology, for core-wide PCI failure screening capability. Utilizing this demonstration, and emulating the PCI margin analysis methodology developed in the EPRI PCI guidelines, BISON-IN-VERA simulation can be used very effectively to develop core power histories to minimize PCI failure potential.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Highly selective Si 3 N 4 /SiO 2 etching using an NF 3 /N 2 /O 2 /H 2 remote plasma. II. Surface reaction mechanism

Developing processes for highly selective etching of silicon nitride (Si 3 N 4 ) with respect to silicon dioxide (SiO 2 ) is a major priority for semiconductor fabrication processing. In this paper and in Paper I [Volynets et al., J. Vac. Sci. Technol. A 38, 023007 (2020)], mechanisms are discussed for highly selective Si3N4 etching in a remote plasma based on experimental and theoretical investigations. The Si 3 N 4 /SiO 2 etch selectivity of up to 380 was experimentally produced using a remote plasma sustained in NF 3 /N 2 /O 2 /H 2 mixtures. A selectivity strongly depends on the flow rate of H 2 , an effect attributed to the formation of HF molecules in vibrationally excited states that accelerate etching reactions. Based on experimental measurements and zero-dimensional plasma simulations, an analytical etching model was developed for etch rates as a function of process parameters. Reaction rates and sticking coefficients were provided by quantum chemistry models and also fitted to the experimental results. Etch rates from the analytical model show good agreement with the experimental results and demonstrate why certain etchants accelerate or inhibit the etch process. In particular, the modeling shows the important role of HF molecules in the first vibrationally excited state [HF( v = 1)] in achieving high Si 3 N 4 /SiO 2 selectivity.

42 ENGINEERING↗

Volatile and Nonvolatile Resistive Switching Coexistence in Conductive Point Hexagonal Boron Nitride Monolayer

Recently, we demonstrated the nonvolatile resistive switching effects of metal–insulator–metal (MIM) atomristor structures based on two-dimensional (2D) monolayers. However, there are many remaining combinations between 2D monolayers and metal electrodes; hence, there is a need to further explore 2D resistance switching devices from material selections to future perspectives. This study investigated the volatile and nonvolatile switching coexistence of monolayer hexagonal boron nitride (h-BN) atomristors using top and bottom silver (Ag) metal electrodes. Utilizing an h-BN monolayer and Ag electrodes, we found that the transition between volatile and nonvolatile switching is attributed to the thickness/stiffness of chain-like conductive bridges between h-BN and Ag surfaces based on the current compliance and atomristor area. Computations indicate a “weak” bridge is responsible for volatile switching, while a “strong” bridge is formed for nonvolatile switching. Further, the current compliance determines the number of Ag atoms that undergo dissociation at the electrode, while the atomristor area determines the degree of electric field localization that forms more stable conductive bridges. The findings of this study suggest that the h-BN atomristor using Ag electrodes shows promise as a potential solution to integrate both volatile neurons and nonvolatile synapses in a single neuromorphic crossbar array structure through electrical and dimensional designs.

2D material↗

Evaluation of RMI Ejecta Sourcing from Reconstructed Interfaces in 2D FLAG Flyer-Plate Simulations

This study investigates the performance of RMI ejecta sourcing from a reconstructed interface in two-dimensional FLAG ejecta flyer-plate simulations. Enabling the RMI ejecta model to operate on reconstructed interfaces has been a longstanding challenge in FLAG, limiting its applicability to experiments in which interface reconstruction is not required. Addressing this limitation is therefore an important step toward expanding the model’s predictive capability. The first phase of this effort focused on identifying a flyer-plate/target configuration that produces large ejecta clouds from two distinct shocks using the standard RMI ejecta model. A series of simulations examined the effects of flyer composition, layer thickness, and mesh resolution on shock structure and ejecta formation. VISAR traces were used to evaluate shock timing and identify configurations that produced a clear double-shock response. A copper middle-layer flyer with a doubled tin layer yielded the most favorable shock characteristics and was selected as the baseline configuration. After confirming this configuration performed as expected when running a reference FLAG version, it became the basis for three simulations: (1) a standard two-dimensional ejecta flyer-plate calculation using a reference FLAG version, (2) the same calculation with the reconstructed interface option enabled, and (3) a calculation employing ALE strategies to force the ejecta model to operate on the reconstructed interface. While the baseline simulation produced the expected ejecta response, the reconstructed interface approach did not result in measurable ejecta, indicating that this capability remains under development. These results highlight both the progress made and the remaining challenges in extending the RMI ejecta model to reconstructed interfaces.

36 MATERIALS SCIENCE↗

Grain boundary slip transfer classification and metric selection with artificial neural networks

An artificial neural network is used to evaluate the effectiveness of six metrics and their combinations to assess whether slip transfers across grain boundaries in coarse-grained oligocrystalline Al foils. This approach extends the one- or two-dimensional projections formerly applied to analyze slip transfer. The accuracy of this binary classification reaches around 87% for the best single metric and around 90% when considering two or more metrics simultaneously. Here, the results suggest slip transfer mostly depends on the geometric relationship between grains. Training a double-layer network having 10 nodes per hidden layer with 40 measurements is sufficient to render the maximum accuracy.

36 MATERIALS SCIENCE↗

An interactive machine learning platform for analyzing multi-particle coincidence data from cold target recoil ion momentum spectroscopy

We present SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training), a comprehensive software platform for analyzing tabulated high-dimensional multi-particle coincidence data from Cold Target Recoil Ion Momentum Spectroscopy (COLTRIMS) experiments. The software addresses critical challenges in modern momentum spectroscopy by integrating advanced machine learning techniques with physics-informed analysis in an interactive web-based environment. SCULPT implements uniform manifold approximation and projection for non-linear dimensionality reduction to reveal correlations in high-dimensional data. We also discuss potential extensions to deep autoencoders for feature learning and genetic programming for automated discovery of physically meaningful observables. A novel adaptive confidence scoring system provides quantitative reliability assessments by evaluating user-selected clustering quality metrics with predefined weights that reflect each metric’s robustness. The platform features configurable molecular profiles for different experimental systems, interactive visualization with selection tools, and comprehensive data filtering capabilities. Utilizing a subset of SCULPT’s capabilities, we analyze photo-double-ionization data measured using the COLTRIMS method for three-body dissociation of the D 2 O molecule, revealing distinct fragmentation channels and their correlations with physics parameters. The software’s modular architecture and web-based implementation make it accessible to the broader atomic and molecular physics community, significantly reducing the time required for complex multi-dimensional analyses. This opens the door to finding and isolating rare events exhibiting non-linear correlations on the fly during experimental measurements, which can help steer exploration and improve the efficiency of experiments.

Artificial neural networks↗

Dispersion-enhanced sequential batch sampling for adaptive contour estimation

In computer simulation and optimal design, sequential batch sampling offers an appealing way to iteratively stipulate optimal sampling points based upon existing selections and efficiently construct surrogate modeling. Nonetheless, the issue of near duplicates poses tremendous quandary for sequential learning. It refers to the situation that selected critical points cluster together in each sampling batch, which are individually but not collectively informative towards the optimal design. Near duplicates severely diminish the computational efficiency as they barely contribute extra information towards update of the surrogate. To address this issue, we impose a dispersion criterion on concurrent selection of sampling points, which essentially forces a sparse distribution of critical points in each batch, and demonstrate the effectiveness of this approach in adaptive contour estimation. Specifically, we adopt Gaussian process surrogate to emulate the simulator, acquire variance reduction of the critical region from new sampling points as a dispersion criterion, and combine it with the modified expected improvement (EI) function for critical batch selection. The critical region here is the proximity of the contour of interest. This proposed approach is vindicated in numerical examples of a two-dimensional four-branch function, a four-dimensional function with a disjoint contour of interest and a time-delay dynamic system.

97 MATHEMATICS AND COMPUTING↗

Critical Appraisal of Acuros XB and Anisotropic Analytic Algorithm Dose Calculation in Advanced Non-Small-Cell Lung Cancer Treatments

Purpose: To assess the clinical impact of the Acuros XB algorithm (implemented in the Varian Eclipse treatment-planning system) in non-small-cell lung cancer (NSCLC) cases. Methods and Materials: A CT dataset of 10 patients presenting with advanced NSCLC was selected and contoured for planning target volume, lungs, heart, and spinal cord. Plans were created for 6-MV and 15-MV beams using three-dimensional conformal therapy, intensity-modulated therapy, and volumetric modulated arc therapy with RapidArc. Calculations were performed with Acuros XB and the Anisotropic Analytical Algorithm. To distinguish between differences coming from the different heterogeneity management and those coming from the algorithm and its implementation, all the plans were recalculated assigning Hounsfield Unit (HU) = 0 (Water) to the CT dataset. Results: Differences in dose distributions between the two algorithms calculated in Water were <0.5%. This suggests that the differences in the real CT dataset can be ascribed mainly to the different heterogeneity management, which is proven to be more accurate in the Acuros XB calculations. The planning target dose difference was stratified between the target in soft tissue, where the mean dose was found to be lower for Acuros XB, with a range of 0.4% {+-} 0.6% (intensity-modulated therapy, 6 MV) to 1.7% {+-} 0.2% (three-dimensional conformal therapy, 6 MV), and the target in lung tissue, where the mean dose was higher for 6 MV (from 0.2% {+-} 0.2% to 1.2% {+-} 0.5%) and lower for 15 MV (from 0.5% {+-} 0.5% to 2.0% {+-} 0.9%). Mean doses to organs at risk presented differences up to 3% of the mean structure dose in the worst case. No particular or systematic differences were found related to the various modalities. Calculation time ratios between calculation time for Acuros XB and the Anisotropic Analytical Algorithm were 7 for three-dimensional conformal therapy, 5 for intensity-modulated therapy, and 0.2 for volumetric modulated arc therapy with RapidArc. Conclusion: The availability of Acuros XB could improve patient dose estimation, increasing the data consistency of clinical trials.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Optimized Volumetric Modulated Arc Therapy Versus 3D-CRT for Early Stage Mediastinal Hodgkin Lymphoma Without Axillary Involvement: A Comparison of Second Cancers and Heart Disease Risk

Purpose: The purpose of this study was to evaluate the risks of second cancers and cardiovascular diseases associated with an optimized volumetric modulated arc therapy (VMAT) planning solution in a selected cohort of stage I/II Hodgkin lymphoma (HL) patients treated with either involved-node or involved-site radiation therapy in comparison with 3-dimensional conformal radiation therapy (3D-CRT). Methods and Materials: Thirty-eight patients (13 males and 25 females) were included. Disease extent was mediastinum alone (n=8, 21.1%); mediastinum plus unilateral neck (n=19, 50%); mediastinum plus bilateral neck (n=11, 29.9%). Prescription dose was 30 Gy in 2-Gy fractions. Only 5 patients had mediastinal bulky disease at diagnosis (13.1%). Anteroposterior 3D-CRT was compared with a multiarc optimized VMAT solution. Lung, breast, and thyroid cancer risks were estimated by calculating a lifetime attributable risk (LAR), with a LAR ratio (LAR{sub VMAT}-to-LAR{sub 3D-CRT}) as a comparative measure. Cardiac toxicity risks were estimated by calculating absolute excess risk (AER). Results: The LAR ratio favored 3D-CRT for lung cancer induction risk in mediastinal alone (P=.004) and mediastinal plus unilateral neck (P=.02) presentations. LAR ratio for breast cancer was lower for VMAT in mediastinal plus bilateral neck presentations (P=.02), without differences for other sites. For thyroid cancer, no significant differences were observed, regardless of anatomical presentation. A significantly lower AER of cardiac (P=.038) and valvular diseases (P<.0001) was observed for VMAT regardless of disease extent. Conclusions: In a cohort of patients with favorable characteristics in terms of disease extent at diagnosis (large prevalence of nonbulky presentations without axillary involvement), optimized VMAT reduced heart disease risk with comparable risks of thyroid and breast cancer, with an increase in lung cancer induction probability. The results are however strongly influenced by the different anatomical presentations, supporting an individualized approach.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Spin-dependent electron transfer in electrochemically transparent van der Waals heterostructures for oxygen evolution reaction

Spin selective catalysis is an emerging approach for improving the thermodynamics and kinetics of reactions. The role of electron spins has been scarcely studied in catalytic reactions. One exception is the oxygen evolution reaction (OER) where strongly correlated metals and oxides are used as catalysts. In OER, spin alignment facilitates the transition of singlet state of the reactant to the triplet state of O 2 . However, the influence of strong correlations on spin exchange mechanism and spin selective thermodynamics of most catalytic reactions remain unclear. Here we decouple the strongly correlated catalyst from the electrolyte to study spin exchange in two-dimensional (2D) magnetic iron germanium telluride (FGT) heterostructure. We demonstrate that transmission of spin and electrochemical information between the catalyst and the reactant can occur through quantum exchange interaction despite the catalyst of FGT being completely encapsulated by graphene or hexagonal boron nitride (hBN). The strong correlations in FGT that lead to enhanced spin exchange in OER are observed in graphene or hBN layers with thicknesses of up to 6 nm. We demonstrate that spin alignment in FGT leads to a lowering of thermodynamic barrier for adsorption of hydroxide ion and electron transfer to the catalyst. This results in up to fivefold enhancement in OER performance and improved kinetics. Our results provide clear evidence that transmission of both quantum mechanical and electrochemical information through quantum spin exchange interaction in FGT leads to an enhancement in catalytic performance.

2D materials↗

Color-magnitude distribution of face-on nearby galaxies in Sloan digital sky survey DR7

We have analyzed the distributions in the color-magnitude diagram (CMD) of a large sample of face-on galaxies to minimize the effect of dust extinctions on galaxy color. About 300,000 galaxies with log (a/b) < 0.2 and redshift z < 0.2 are selected from the Sloan Digital Sky Survey DR7 catalog. Two methods are employed to investigate the distributions of galaxies in the CMD, including one-dimensional (1D) Gaussian fitting to the distributions in individual magnitude bins and two-dimensional (2D) Gaussian mixture model (GMM) fitting to galaxies as a whole. We find that in the 1D fitting, two Gaussians are not enough to fit galaxies with the excess present between the blue cloud and the red sequence. The fitting to this excess defines the center of the green valley in the local universe to be (u – r){sub 0.1} = –0.121M {sub r,} 0{sub .1} – 0.061. The fraction of blue cloud and red sequence galaxies turns over around M {sub r,} {sub 0.1} ∼ –20.1 mag, corresponding to stellar mass of 3 × 10{sup 10} M {sub ☉}. For the 2D GMM fitting, a total of four Gaussians are required, one for the blue cloud, one for the red sequence, and the additional two for the green valley. The fact that two Gaussians are needed to describe the distributions of galaxies in the green valley is consistent with some models that argue for two different evolutionary paths from the blue cloud to the red sequence.

79 ASTRONOMY AND ASTROPHYSICS↗

51 V NMR evidence for interlayer-modulated charge order and a first-order low-temperature transition in CsV 3 ⁢Sb 5

Charge order in the kagome superconductor CsV 3 ⁢Sb 5 exhibits a complex three-dimensional organization and intermediate-temperature anomalies whose bulk character has remained unsettled. We use orientation-dependent 51 V NMR as a site-selective probe to determine the stacking of the charge density wave (CDW) state and its thermal evolution. Below 𝑇 CDW ≈ 94K, the field-linear splitting of the 51 V central transition together with the anisotropy of the Knight shift tensor identify an interlayer-modulated 3⁢𝑞 CDW whose local environments are consistent with a four-layer 2 × 2 × 4 stacking with mixed trihexagonal/Star-of-David distortions, in agreement with synchrotron x-ray determinations. For comparison, RbV 3 ⁢Sb 5 serves as a reference exhibiting a uniform trihexagonal 2 × 2 × 2 stacking, allowing us to isolate features unique to the 2 × 2 × 4 state in CsV 3 ⁢Sb 5 . With 𝐻 0 ∥ 𝑐, the 51 V quadrupolar satellites through the intermediate temperature scale near 𝑇 CO ≈ 65K reorganize into two well-resolved electric-field-gradient manifolds that coexist over a finite interval; their relative spectral weights interchange on cooling while the total integrated satellite intensity remains conserved and 𝜈 𝑄 within each manifold is nearly temperature independent. The coexistence without critical broadening, together with conserved intensity, provides bulk evidence consistent with a first-order charge-order transition near 𝑇 CO . Our measurements do not resolve whether this lower-temperature transition corresponds to a distinct in-plane order or a reorganization of the 3⁢𝑞 state; rather, they delimit this window and provide bulk, site-resolved constraints that connect prior reported anomalies to a thermodynamic first-order transition.

Wang, Xiaoling [California State Univ., East Bay, ↗

Phase competition in a one-dimensional three-orbital Hubbard-Holstein model

Here, we study the interplay between the electron-phonon (e-ph) and on-site electron-electron (e-e) interactions in a three-orbital Hubbard-Holstein model on an extended one-dimensional lattice using determinant quantum Monte Carlo. For weak e-e and e-ph interactions, we observe a competition between an orbital-selective Mott phase (OSMP) and a (multicomponent) charge-density-wave (CDW) insulating phase, with an intermediate metallic phase located between them. Additionally, for large e-e and e-ph couplings, the OSMP and CDW phases persist, while the metallic phase develops short-range orbital correlations and becomes insulating when both the e-e and e-ph interactions are large but comparable. Many of our conclusions are in line with those drawn from a prior dynamical mean-field theory study of the two-orbital Hubbard-Holstein model [Phys. Rev. B 95, 121112(R) (2017)] in infinite dimension, suggesting that the competition between the e-ph and e-e interactions in multiorbital Hubbard-Holstein models leads to rich physics, regardless of the dimension of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mesoscopic magnetism and superconductivity: recent perspectives.

Mesoscopic Superconductivity and Magnetism at intermediate (“Mesoscopic”) length scales between atomic and bulk, have a long history of interesting new science. The existence of multiple length scales allows for the development of new science when different length scales become comparable to relevant geometric sizes. Different new phenomena appear due to topological interactions, geometric confinement, proximity between dissimilar materials, dimensional crossover, and collective effects induced by the periodicity. In this brief review we are not able to cover comprehensively this vast field. Instead we select a few recent exciting highlights, which illustrate the type of novel science which can be accomplished in superconducting and magnetic structures. Superconductors and magnetic materials can serve as model systems and provide new ideas, which can be extended to other systems such as ferroelectrics and multiferroics. In this paper we also highlight general open questions and new directions in which the field may move.

Basaran, Ali C.↗