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At least 199 records · Page 11

An assessment of full-wave effects on Maxwellian lower-hybrid wave damping

Lower-hybrid current drive (LHCD) actuators are important components of modern day fusion experiments as well as proposed fusion reactors. However, simulations of LHCD often differ substantially from experimental results, and from each other, especially in the inferred power deposition profile shape. Here we investigate some possible causes of this discrepancy; ‘full-wave’ effects such as interference and diffraction, which are omitted from standard raytracing simulations and the breakdown of the raytracing near reflections and caustics. We compare raytracing simulations to state-of-the-art full-wave simulations using matched hot-plasma dielectric tensors in realistic tokamak scenarios for the first time. We show that differences between full-wave simulations and raytracing in previous work were primarily due to numerical and physical inconsistencies in the simulations, and we demonstrate that quantitative agreement between raytracing and converged full-wave simulations can be obtained in reactor relevant-scenarios and qualitative agreement can be obtained in situations with weak damping.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Control of Weld Residual Stress in a Thin Steel Plate through Low Transformation Temperature Welding Consumables

Low transformation temperature welding (LTTW) consumables are characterized by a low martensite start temperature and a large fraction of martensite forming in the weld. It can efficiently reduce the tensile residual stress because the volume expansion associated with the martensitic transformation compensates for the thermal contraction during cooling. In this work, a LTTW wire, designated as EH200B, was created for the arc welding of advanced high-strength steel thin plates. In comparison to conventional ER70S-3 wires, this LTTW wire generated an opposite distortion pattern. Neutron diffraction measurements along the center thickness of the welded plates showed the maximum residual stress along the longitudinal direction (LD) in the weld region, and the heat-affected zone (HAZ) immediately adjacent to the weld region was reduced from ~330 MPa to below 240 MPa by using the LTTW wire. A finite element (FE) model was developed to predict the residual stress distributions of the plates welded under these two wires. The simulation results showed reasonable agreement with the volume-average neutron diffraction data. Compressive residual stress in the weld region using the LTTW wire was predicted by the FE method. Electron backscattered diffraction and x-ray diffraction measurements confirmed ~90% martensite was present in the LTTW weld. The fatigue life of DP980 steel lap joint panels using EH200B wire nearly doubled that of ER70S-3 wire. This improvement was attributed to the high strength and low LD residual stress in the weld and HAZ immediately adjacent to the weld.

36 MATERIALS SCIENCE↗

Atomic Structure and Dynamics of Unusual and Wide-Gap Phase-Change Chalcogenides: A GeTe 2 Case

Brain-inspired computing, reconfigurable optical metamaterials, photonic tensor cores, and many other advanced applications require next-generation phase-change materials (PCMs) with better energy efficiency and a wider thermal and spectral range for reliable operations. Germanium ditelluride (GeTe 2 ), with higher thermal stability and a larger bandgap compared to current benchmark PCMs, appears promising for THz metasurfaces and the controlled crystallization of atomically thin 2D materials. Using high-energy X-Ray diffraction supported by first-principles simulation, the atomic structure in semiconducting pulsed laser deposition films and metallic high-temperature liquids is investigated. The results suggest that the structural and chemical metastability of GeTe 2 , leading to disproportionation into GeTe and Te, is related to high internal pressure during a semiconductor–metal transition, presumably occurring in the supercooled melt. Similar phenomena are expected for canonical GeS 2 and GeSe 2 under high temperatures and pressures.

74 ATOMIC AND MOLECULAR PHYSICS↗

Co-Assembly of Carbon Nanotube Porins into Biomimetic Peptoid Membranes

Robust and cost-effective membrane-based separations are essential to solving many global crises, such as the lack of clean water. Even though the current polymer-based membranes are widely used for separations, their performance and precision can be enhanced by using a biomimetic membrane architecture that consists of highly permeable and selective channels embedded in a universal membrane matrix. Researchers have shown that artificial water and ion channels, such as carbon nanotube porins (CNTPs), embedded in lipid membranes can deliver strong separation performance. However, their applications are limited by the relative fragility and low stability of the lipid matrix. In this work, we demonstrate that CNTPs can co-assemble into two-dimension (2D) peptoid membrane nanosheets, opening up a way to produce highly programmable synthetic membranes with superior crystallinity and robustness. A combination of molecular dynamics (MD) simulations, Raman spectroscopy, X-ray diffraction (XRD), and atomic force microscopy (AFM) measurements to verify the co-assembly of CNTP and peptoids are used and show that it does not disrupt peptoid monomer packing within the membrane. In conclusion, these results provide a new option for designing affordable artificial membranes and highly robust nanoporous solids.

36 MATERIALS SCIENCE↗

Three-dimensional atomic structure and local chemical order of medium- and high-entropy nanoalloys

Medium- and high-entropy alloys (M/HEAs) mix several principal elements with near-equiatomic composition and represent a model-shift strategy for designing previously unknown materials in metallurgy, catalysis and other fields. One of the core hypotheses of M/HEAs is lattice distortion, which has been investigated by different numerical and experimental techniques. However, determining the three-dimensional (3D) lattice distortion in M/HEAs remains a challenge. Moreover, the presumed random elemental mixing in M/HEAs has been questioned by X-ray and neutron studies, atomistic simulations, energy dispersive spectroscopy and electron diffraction, which suggest the existence of local chemical order in M/HEAs. However, direct experimental observation of the 3D local chemical order has been difficult because energy dispersive spectroscopy integrates the composition of atomic columns along the zone axes and diffuse electron reflections may originate from planar defects instead of local chemical order. Here, in this work, we determine the 3D atomic positions of M/HEA nanoparticles using atomic electron tomography and quantitatively characterize the local lattice distortion, strain tensor, twin boundaries, dislocation cores and chemical short-range order (CSRO). We find that the high-entropy alloys have larger local lattice distortion and more heterogeneous strain than the medium-entropy alloys and that strain is correlated to CSRO. We also observe CSRO-mediated twinning in the medium-entropy alloys, that is, twinning occurs in energetically unfavoured CSRO regions but not in energetically favoured CSRO ones, which represents, to our knowledge, the first experimental observation of correlating local chemical order with structural defects in any material. We expect that this work will not only expand our fundamental understanding of this important class of materials but also provide the foundation for tailoring M/HEA properties through engineering lattice distortion and local chemical order.

36 MATERIALS SCIENCE↗

Ultrafast structural dynamics of UV photoexcited cis , cis -1,3-cyclooctadiene observed with time-resolved electron diffraction

Conjugated diene molecules are highly reactive upon photoexcitation and can relax through multiple reaction channels that depend on the position of the double bonds and the degree of molecular rigidity. Understanding the photoinduced dynamics of these molecules is crucial for establishing general rules governing the relaxation and product formation. Here, in this study, we investigate the femtosecond time-resolved photoinduced excited-state structural dynamics of cis,cis-1,3-cyclooctadiene, a large-flexible cyclic conjugated diene molecule, upon excitation with 200 nm using mega-electron-volt ultrafast electron diffraction and trajectory surface hopping dynamics simulations. We tracked the photoinduced structural changes from the Franck–Condon region through the conical intersection seam to the ground state. Our findings revealed a novel primary reaction coordinate involving ring distortion, where the ring stretches along one axis and compresses along the perpendicular axis. The nuclear wavepacket remains compact along this reaction coordinate until it reaches the conical intersection seam, and it rapidly spreads as it approaches the ground state, where multiple products are formed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Driving macro-scale transformations in three-dimensional-printed biopolymers through controlled induction of molecular anisotropy at the nanoscale

Motivated by the need to harness the properties of renewable and biodegradable polymers for the design and manufacturing of multi-scale structures with complex geometries, we have employed our additive manufacturing platform that leverages molecular self-assembly for the production of metre-scale structures characterized by complex geometries and heterogeneous material composition. As a precursor material, we used chitosan, a chemically modified form of chitin, an abundant and sustainable structural polysaccharide. We demonstrate the ability to control concentration-dependent crystallization as well as the induction of the preferred orientation of the polymer chains through the combination of extrusion-based robotic fabrication and directional toolpathing. Anisotropy is demonstrated and assessed through high-resolution micro-X-ray diffraction in conjunction with finite element simulations. Using this approach, we can leverage controlled and user-defined small-scale propagation of residual stresses to induce large-scale folding of the resulting structures.

36 MATERIALS SCIENCE↗

Temperature-induced gradual polymorphic structural crossover in liquid indium, tin, and antimony

Temperature-induced polymorphic structural crossover in metallic liquid indium (In), tin (Sn), and antimony (Sb) is investigated by in situ high-energy x-ray diffraction and ab initio molecular dynamics simulations. The results demonstrate the existence of a temperature-induced reversible and gradual structural crossover in these three liquids, reflecting from both “static” structures, e.g., peak positions of the structure factor and pair distribution function, bond angle distribution, number of tetrahedra, cluster connection, free volume, and dynamical behaviors, including the relaxation time, diffusion coefficient, and non-Gaussian parameter. Further, the main difference from liquid In, Sn, to Sb is that not only the large-sized free volume but also the anharmonicity and the dynamical heterogeneity increase significantly with the appearance of strong covalent bonds. These findings will deepen the understanding of liquid structure and the liquid-liquid transition in metallic liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Molecular Description of Hydrogel Forming Polymers for Cement-Based Printing Paste Applications

This research endeavors to link the physical and chemical characteristics of select polymer hydrogels to differences in printability when used as printing aids in cement-based printing pastes. A variety of experimental probes including differential scanning calorimetry (DSC), NMR-diffusion ordered spectroscopy (DOSY), quasi-elastic neutron scattering (QENS) using neutron backscattering spectroscopy, and X-ray powder diffraction (XRD), along with molecular dynamic simulations, were used. Conjectures based on objective measures of printability and physical and chemical-molecular characteristics of the polymer gels are emerging that should help target printing aid selection and design, and mix formulation. Molecular simulations were shown to link higher hydrogen bond probability and larger radius of gyration to higher viscosity gels. Furthermore, the higher viscosity gels also produced higher elastic properties, as measured by neutron backscattering spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Variable beamwidth monopulse feed for Tracking and Data Relay Satellite (TDRS)

The Tracking and Data Relay Satellite with a set of circularly-polarized, amplitude-sensing monopulse patterns suitable for acquiring and tracking user spacecraft at Ku-band (15.0 GHz) is discussed. The possibility of increasing the less than 0.4-degree half-power beamwidth of the data beam to almost 1.0 degree during the acquisition phase is predicated on the use of feeds situated in the first bright-ring of the Airy diffraction structure. A complex-vector simulation equivalent to the Kirchhoff-Kottler or Franz formulations is used to compute transmitted and received field information for a dual-reflector (Cassegrain) antenna configuration in a three-dimensional space.

Schmidt, R. F.↗

Near Zone: Basic scattering code user's manual with space station applications

The Electromagnetic Code - Basic Scattering Code, Version 3, is a user oriented computer code to analyze near and far zone patterns of antennas in the presence of scattering structures, to provide coupling between antennas in a complex environment, and to determine radiation hazard calculations at UHF and above. The analysis is based on uniform asymptotic techniques formulated in terms of the Uniform Geometrical Theory of Diffraction (UTD). Complicated structures can be simulated by arbitrarily oriented flat plates and an infinite ground plane that can be perfectly conducting or dielectric. Also, perfectly conducting finite elliptic cylinder, elliptic cone frustum sections, and finite composite ellipsoids can be used to model the superstructure of a ship, the body of a truck, and airplane, a satellite, etc. This manual gives special consideration to space station modeling applications. This is a user manual designed to give an overall view of the operation of the computer code, to instruct a user in how to model structures, and to show the validity of the code by comparing various computed results against measured and alternative calculations such as method of moments whenever available.

Marhefka, R. J.↗

Deep learning of interface structures from simulated 4D STEM data: cation intermixing vs. roughening ∗

Abstract Interface structures in complex oxides remain an active area of condensed matter physics research, largely enabled by recent advances in scanning transmission electron microscopy (STEM). Yet the nature of the STEM contrast in which the structure is projected along the given direction precludes separation of possible structural models. Here, we utilize deep convolutional neural networks (DCNN) trained on simulated 4D STEM datasets to predict structural descriptors of interfaces. We focus on the widely studied interface between LaAlO 3 and SrTiO 3 , using dynamical diffraction theory and leveraging high performance computing to simulate thousands of possible 4D STEM datasets to train the DCNN to learn properties of the underlying structures on which the simulations are based. We test the DCNN on simulated data and show that it is possible (with >95% accuracy) to identify a physically rough from a chemically diffuse interface and create a DCNN regression model to predict step positions. We quantify the applicability of the model to different thicknesses and the transferability of the approach. The method shown here is general and can be applied for any inverse imaging problem where forward models are present.

42 ENGINEERING↗

Signatures of electronic and nuclear coherences in ultrafast molecular x-ray and electron diffraction

Femtosecond x-ray and electron diffraction hold promise to image the evolving structures of single molecules. We present a unified quantum-electrodynamical formulation of diffraction signals, based on the exact many-body nuclear + electronic wavefunction that can be extracted from quantum chemistry simulations. This gives a framework for analyzing various approximate molecular dynamics simulations. We show that the complete description of ultrafast diffraction signals contains interesting contributions involving mixed elastic and inelastic scattered photons that are usually masked by other larger contributions and are neglected. These terms include overlaps of nuclear wavepackets between different electronic states that provide an electronic decoherence mechanism and are important for the time-resolved imaging of conical intersections.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Deep-Learning Electron Diffractive Imaging

Here, we report the development of deep-learning coherent electron diffractive imaging at subangstrom resolution using convolutional neural networks (CNNs) trained with only simulated data. We experimentally demonstrate this method by applying the trained CNNs to recover the phase images from electron diffraction patterns of twisted hexagonal boron nitride, monolayer graphene, and a gold nanoparticle with comparable quality to those reconstructed by a conventional ptychographic algorithm. Fourier ring correlation between the CNN and ptychographic images indicates the achievement of a resolution in the range of 0.70 and 0.55 Å. We further develop CNNs to recover the probe function from the experimental data. The ability to replace iterative algorithms with CNNs and perform real-time atomic imaging from coherent diffraction patterns is expected to find applications in the physical and biological sciences.

47 OTHER INSTRUMENTATION↗

On the Structural Transformation of Ni/BaH 2 During a N 2 -H 2 Chemical Looping Process for Ammonia Synthesis: A Joint In Situ Inelastic Neutron Scattering and First-Principles Simulation Study

The demand for decarbonizing the ammonia industry by using renewable energy has invoked increasing research interests into catalyst development for effective N 2 reduction under mild conditions. Hydride-based materials are among some of the emerging catalysts for ammonia synthesis at ambient pressure and low temperatures (< 673 K). A recent chemical looping process based on Ni/BaH 2 showed the most promise as it can realize ammonia production at a temperature as low as 373 K and under ambient pressure. However, the chemical transformation of the hydride catalyst at the molecular level remains unclear in this process. Here, we report detailed in situ neutron spectroscopy and diffraction investigations along with first-principles simulations on the structural transformation of Ni/BaH 2 during the nitridation and hydrogenation steps in the chemical looping process for ammonia synthesis. It was shown that a ball-milling process of the starting Ni/BaH 2 could significantly decrease the size of BaH 2 and increase the density of defects, thus potentially enhancing the reactivity of the hydride. The evolution from BaH 2 to barium imide (BaNH) was evidenced in the inelastic neutron scattering (INS) and neutron diffraction results during the N 2 reaction step. During the hydrogenation study, in addition to the recovery of BaH 2 , a possible intermediate species, N-deficient barium imide, was also detected. In comparing the N 2 and H 2 reaction steps, the neutron results indicate that the hydrogenation step appears more difficult than the nitridation step, confirming the facile N 2 fixation property of Ni/BaH 2 catalyst in ammonia synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhanced Light Outcoupling from OLEDs Fabricated on Novel Low-Cost Patterned Plastic Substrates of Varying Periodicity

OLEDs continue to make strides in display applications, but their commercial utilization in solid-state lighting (SSL) is lagging. An ongoing challenge, in particular for manufacturing, is the need for enhanced efficiency and hence the necessity to increase in an inexpensive approach the extraction of the light generated inside the OLED into the forward (viewing) hemisphere. In conventional OLEDs fabricated on a transparent flat anode coated on glass, the external quantum efficiency (EQE) is only ~20%. About 50% of the light is lost to internal waveguiding in the high refractive index (RI) organic + ITO anode layers and to surface plasmon polaritons (SPPs) at the organic/metal cathode interface. Another ~30% of the light is externally waveguided in the substrate to its edges. While extraction of the externally waveguided light is commonly addressed by adding a microlens array (MLA) or a scattering layer at the substrate’s air-side, light outcoupling increases by only ~1.6-1.7x (vs up to 2.5x in improving from ~20% to ~50%). The use of a hemispherical lens or an index matching fluid (IMF) at the substrate/photodetector (PD) interface increases the outcoupling by at least 2x; these approaches however, are not viable industrially, and even a MLA is sometimes undesirable due to its non-planar, scattering structure. In multi-stack tandem OLEDs, where the metal cathode is far from the emitting zone(s), the impact of photons loss to SPPs decreases. Our project addressed the ~50% loss to the internally waveguided light and SPPs. We evaluated OLEDs fabricated on patterned or planarized plastic substrates manufactured in a cost-effective approach compatible with a roll-to-roll (R2R) process. The OLEDs were either (i) patterned to various degrees depending on the pitch a and height or depth h of the pattern features or (ii) planar, with a pattern buried under a flat high RI planarization layer. We demonstrated that the outcoupling from green patterned OLEDs reaches ~50% by mitigating plasmon–related loss and internal waveguiding, even without the addition of a MLA, a hemispherical lens, or IMF. Simulations conducted in parallel with the experimental effort demonstrated how diffraction by conformally corrugated OLEDs increases the outcoupling to >60%. Structures with varying pitch values were also simulated indicating that combining domains of varying pitch could increase outcoupling to 55-60%. Experimentally, we additionally assessed the role a and h in determining not only the OLED efficiencies, but also their structural properties, i.e., the uniformity and conformality throughout the OLED stack. As planar OLEDs are preferred over corrugated devices, we studied different patterns in plastic substrates that were planarized by a high RI formulation. Planar green OLEDs on such structures showed enhanced efficiencies with EQEs larger than 60% with the addition of an IMF (to extract the substrate mode) at the substrate/Si PD interface. White OLEDs showed EQEs of 45.5%. Plastic substrates are currently less attractive than glass substrates due to drawbacks such as permeability to water vapor and oxygen, and in some cases thermal instability. Plastic substrates however, are flexible and easy to handle unlike thin flexible glass, and once transparent thin barrier films are available, they will become more attractive; they are already of interest in medical applications. Importantly, as it is easy to generate various patterns in different plastic materials, they provide excellent means for assessing and optimizing enhancing extracting structures. Such structures can also be transferred to glass substrates with some process modifications. The technical effectiveness and economic feasibility of the project lie in the patterning of the extracting plastic substrates in an approach that is scalable to R2R manufacturing. R2R processes are of drastically lower-cost than batch or single-unit fabrication. The patterned plastic can be a part of an integrated substrate either plastic or glass, which includes also a MLA or a planar layer with embedded scattering particles, as well as a conductive metal mesh/electrode design. SSL is environmentally-friendly and as OLED SSL becomes more efficient it will reduce electricity consumption, and hence lighting cost, as well as produce less expensive attractive lighting fixtures. Our university-industry collaboration is hence of major benefit to the public as it demonstrates the feasibility of manufacturing optimized extracting substrates for highly efficient OLEDs for SSL in a future R2R process, which would drastically reduce the manufacturing cost and increase production in the USA. Moreover, newly developed methods by our team allow low-cost roll manufactured substrates to be transferred to flexible or rigid glass substrates, which solves the plastic substrate barrier issues, and when combined with device encapsulation will increase the OLEDs’ environmental stability.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Solidification and crystallographic texture modeling of laser powder bed fusion Ti-6Al-4V using finite difference-monte carlo method

Laser powder bed fusion (LPBF) additive manufacturing makes near-net-shaped parts with reduced material cost and time, rising as a promising technology to fabricate Ti-6Al-4V, a widely used titanium alloy in aerospace and medical industries. However, LPBF Ti-6Al-4V parts produced with 67° rotation between layers, a scan strategy commonly used to reduce microstructure and property inhomogeneity, have varying grain morphologies and weak crystallographic textures that change depending on processing parameters. Here, this study predicts LPBF Ti-6Al-4V solidification at three energy levels using a finite difference-Monte Carlo method and validates the simulations with large-area electron backscatter diffraction (EBSD) scans. The developed model accurately shows that a <001> texture forms at low energy and a <111> texture occurs at higher energies parallel to the build direction but with a lower strength than the textures observed from EBSD. A validated and well-established method of combining spatial correlation and general spherical harmonics representation of texture is developed to calculate a difference score between simulations and experiments. The quantitative comparison enables effective fine-tuning of nucleation density (N 0 ) input, which shows a nonlinear relationship with increasing energy level. Future improvements in texture prediction code and a more comprehensive study of N 0 with different energy levels will further advance the optimization of LPBF Ti-6Al-4V components. These developments contribute a novel understanding of crystallographic texture formation in LPBF Ti-6Al-4V, the development of robust model validation and calibration pipeline methodologies, and provide a platform for mechanical property prediction and process parameter optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Surface structure of Sn doped β-Ga 2 O 3 (010) p(1×1) studied by quantitative low energy electron diffraction

Here, we have studied the surface structure of a single crystal β-Ga 2 O 3 (010) using quantitative Low Energy Electron Diffraction (LEED) and X-ray photoelectron spectroscopy (XPS). The XPS measurements show spectra typical of stoichiometric Ga 2 O 3 with a clean surface. LEED consistently shows a p(1x1) pattern, free of surface reconstruction. Quantitative LEED I(V) curves are acquired for 41 distinct diffraction spots. The experimental I(V) curves are compared to simulations over the first five layers. The best fits to the experimental LEED I(V) curves acquired at all diffraction spots are then used to calculate the interplanar relaxation and atomic rumpling. Significant atomic rumpling and interplanar relaxation are found over the first 5 atomic layers. As a result of rumpling a polarization of ~ 2 μC/cm 2 develops in the topmost surface layer. The structural results are in good agreement with previous density functional theory calculations and experimental X-ray photoelectron diffraction.

36 MATERIALS SCIENCE↗