Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “dimensional changes”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Morphological and chemical characteristics of oxide scales formed on δ-phase plutonium metal alloys II: 2.0 at% Ga

The focused ion-beam scanning electron microscopy (FIB-SEM) and three-dimensional (3D) microscopy were applied to characterize the subsurface morphological features of oxide scales formed on an ~2.0 at. % Ga plutonium (Pu) metal alloy. Using the FIB-SEM technique, a number of morphological features formed in the interior of the oxide scale from Pu metal’s environmental exposure were observed and identified. Auger electron spectroscopy (AES) was utilized to characterize the cross-sectional composition and chemistry of the oxide scale. The oxide scale formed during inert storage and operational environments was found to be highly variable in thickness and morphology, presenting some regions with a thin (<400 nm), dense oxide layer and others with a thick (>2 µm) scale with substantial lateral cracking. After subsequent exposure to dry air environment, the oxide scale became thicker (~4 µm) and slightly more porous. The changes following aging in a moist air environment were observed to be more severe, with the formation of a highly porous internal structure containing significant lateral and transverse cracking. In comparison to the scale formed on an ~3.5 at. % Ga-Pu metal alloy, the oxide morphology of the lower gallium alloy investigated here exhibited greater variation in thickness and a noteworthy dependence on the presence of water vapor, particularly in terms of the internal porosity formed during growth of the oxide.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Three‐Dimensional Broadband Interferometric Mapping and Polarization (BIMAP‐3D) Observations of Lightning Discharge Processes

Abstract Following on our earlier single‐station, 2‐dimensional (2D) broadband interferometric mapping and polarization (BIMAP) observations of lightning discharges, we recently deployed two BIMAP stations at Los Alamos National Laboratory to map the lightning sources and their polarization in full 3‐dimensional (3D) space (BIMAP‐3D). The two stations are separated by 11.5‐km and each station consists of four antenna sets (instead of three for the original BIMAP) that form a Y ‐shaped array for improved interferometric performance. In this paper, we report the BIMAP‐3D system design, a generalized and analytical 2D interferometry technique for noncoplanar antenna array, a two‐stage 3D mapping technique based on geometric triangulation and baseline‐based differential time of arrival, and a technique to reconstruct the polarization orientation in 3D space by combining the 2D polarization results from the two‐station observations. Along with description of the techniques, we demonstrate and discuss the initial lightning results, including 3D maps for a hybrid intracloud and cloud‐to‐ground flash and for a normal intracloud flash, development of abnormal K‐change leaders, and polarization signatures for a K‐change leader. We find that with the two‐stage 3D mapping techniques, the sources can be located to meters accuracy for a favorable event that occurs between the two stations. We also find the polarization vectors for the example K leader are mostly orthogonal to the leader channel after the full 3D polarization analysis. The main purpose of this paper is to report the BIMAP‐3D techniques and capabilities. Detailed analysis of more specific discharge processes will be reported in later studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Nonlinear modeling of ELM mitigation with RMP on HL-2A

Abstract Nonlinear modeling of mitigation of the edge localized mode (ELM) with resonant magnetic perturbation (RMP) is performed for the HL-2A tokamak, utilizing the three-dimensional (3D) magnetohydrodynamic code JOREK. Based on the 3D equilibrium established after application of the n = 1 ( n is the toroidal mode number) RMP at 4.9 kAt coil current with odd parity, ELM mitigation is successfully simulated consistent with the experimental result. Nonlinear simulations show strong mode coupling among toroidal Fourier harmonics, allowing redistribution of the magnetic energy such that the most unstable toroidal mode saturates at a lower level. This magnetic energy cascade offers an explanation of the RMP-induced ELM mitigation achieved in HL-2A. Detailed examination of the simulation results shows persistent resonant field screening even during the ELM mitigation phase. Finite plasma resistivity however does enable partial penetration of the resonant field thus modifying the edge magnetic topology and characteristics of the edge transport. Plasma radial profiles undergo pronounced changes around the pedestal region, when the magnetic energy of the most unstable toroidal mode reaches the maximum value. Systematic scans of the applied RMP coil current with the JOREK simulations find a threshold value of around 4.5 kAt required for achieving the ELM mitigation on HL-2A.

Physics↗
DOE OSTI2020

Numerical simulations of colliding jets in an external wind: application to 3C 75

ABSTRACT The radio galaxy 3C 75 is remarkable because it contains a pair of radio-loud active galaxies, each of which produces a two-sided jet, with the jet beams appearing to collide and merge to the west of the galaxies. Motivated by 3C 75, we have conducted three-dimensional hydrodynamic simulations of jet collisions. We have extended previous studies by modelling the physical properties of the cluster atmosphere, including an external wind, and using realistic jet powers obtained from observational data. We are able to produce a morphology similar to that of 3C 75. The simulations imply that direct contact between the bulk jet flows on the west of the source is required to produce a morphology consistent with 3C 75. We quantify how the merging jets decelerate, how the wind deflects the jets and cocoons, the entrainment of intra-cluster material into the cocoons, the cocoon energetics, and how the jet interactions generate enstrophy. By comparing simulations of pairs of two-sided jets with those of single two-sided sources, we determine how the interaction between two bipolar jets changes their evolution. The unprecedented sensitivity and angular resolution of upcoming observatories will lead to the detection of many more complex sources at high redshift, where interacting jets are expected to be more numerous. The morphology of these complex sources can provide significant insight into the conditions in their environments.

Musoke, G.↗
DOE OSTI2026

Anisotropy, frustration, and saddle point in the twisted kagome compound ErPdPb

The kagome lattice, with its inherent geometric frustration, provides a rich platform for exploring intriguing magnetic phenomena and topological electronic structures. In reduced-symmetry structures, such as twisted kagome systems involving rare earth elements, additional anisotropy can arise, enabling intriguing properties including spin-ice states, magnetocaloric effects, noncollinear magnetic ordering, and the anomalous Hall effect. Here, we report the synthesis of single crystals of ErPdPb, which features a twisted kagome lattice net of Er atoms within the hexagonal ZrNiAl-type structure, and we investigate its magnetic, electronic, and thermal properties. The material exhibits a highly anisotropic, correlated magnetic state below 2.7 K, as evidenced by magnetic, transport, and heat capacity measurements. Density functional theory (DFT) calculations indicate strong easy-axis anisotropy, consistent with experiment and crystal-field expectations, as well as quasi-one-dimensional bands and a spin-split saddle point at the zone center. Here, the coexistence of competing magnetic interactions along different crystallographic directions suggests an inherent degree of frustration. ErPdPb thus provides a promising platform for exploring the interplay of frustration, anisotropy, and electronic structure in a twisted kagome lattice.

Antiferromagnets↗
DOE OSTI2024

Visual Analytics of Multivariate Networks With Representation Learning and Composite Variable Construction

Multivariate networks are commonly found in real-world data-driven applications. Uncovering and understanding the relations of interest in multivariate networks is not a trivial task. This article presents a visual analytics workflow for studying multivariate networks to extract associations between different structural and semantic characteristics of the networks (e.g., what are the combinations of attributes largely relating to the density of a social network?). The workflow consists of a neural-network-based learning phase to classify the data based on the chosen input and output attributes, a dimensionality reduction and optimization phase to produce a simplified set of results for examination, and finally an interpreting phase conducted by the user through an interactive visualization interface. A key part of our design is a composite variable construction step that remodels nonlinear features obtained by neural networks into linear features that are intuitive to interpret. We demonstrate the capabilities of this workflow with multiple case studies on networks derived from social media usage and also evaluate the workflow with qualitative feedback from experts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Tubulin Double Helix: Lateral and Longitudinal Curvature Changes of Tubulin Protofilament

By virtue of their native structures, tubulin dimers are protein building blocks that are naturally pre-programmed to assemble into cytoskeletal polymers known as microtubules (MTs). Here we demonstrate polycation-directed (i.e. electrostatically tunable) assembly of tubulins through tubulin protofilament conformational changes in the longitudinal and lateral directions, creating novel tubulin double helices and various tubular architectures. Synchrotron small angle X-ray scattering and transmission electron microscopy reveal a remarkable range of nanoscale assembly structures: single- and double-layered double-helix tubulin tubules. The phase transitions from MTs into the new assemblies are dependent on the size and concentration of polycations. Two characteristic scales that determine the number of observed phases are the size of polycation compared to the size of tubulin (≈4 nm) and MT diameter (≈25 nm). This work suggests the feasibility of “programmable breakdown” of protein nanotubes, tearing MTs into double-stranded tubulins and building up previously undiscovered nanostructures, by using polycations with scissor- and glue-like properties. Importantly, we define a new role of tubulins as two-dimensionally shape-controllable building blocks for novel supramolecular architectures. Furthermore, these findings provide insight into the design of protein-based functional materials, for example, as metallization templates for nanoscale electronic devices, kinesin motor-driving molecular screws, and anticancer drug delivery vehicles.

2D shape‐control↗
DOE OSTI2022

Enhanced optoelectronic and elastic responses in fluorinated penta-BCN

We report surface passivation in two-dimensional (2D) materials is one of the best approaches to modulate the structural, dynamical, and mechanical stabilities thereby enhancing chemical and physical properties for optoelectronic applications. Here, we report an ab-initio investigation on structurally, thermally, dynamically, and mechanically stable, and experimentally feasible fluorinated penta-BCN (F-BCN) monolayer. The structural reconstruction after fluorination, increases bond lengths and thickness to reduce the average stiffness and elasticity attaining the mechanical isotropy. Nevertheless, the value of 2D Young’s modulus of F-BCN is comparable to the pristine structure at 6% of compression without mechanical instability. A significant bandgap tailoring is achieved, similar to that of mechanical sensitivity, due to applied strain. Remarkably, following the fluorine passivation, the monolayer’s induced wide direct bandgap semiconducting behavior improves optical absorbance and reflectivity, decreases energy loss, changes optical anisotropy, and makes it a promising candidate material for optoelectronic and nanomechanical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Improvements to a class of hybrid methods for radiation transport: Nyström reconstruction and defect correction methods

In this study, two modifications are introduced for improving the accuracy, versatility, and robustness of a class of hybrid methods for radiation transport. In general, such methods are constructed by splitting the radiative flux into collided and uncollided components to which low- and high-resolution angular approximations are applied, respectively. In this work we focus on discrete ordinates discretizations of high and low order. The first modification we introduce changes the way in which the collided component is mapped into the uncollided component at the end of each time step in a simulation. The new mapping is a Nyström-type reconstruction that is applicable to arbitrary discrete ordinates quadratures, is guaranteed to preserve positivity of the solution provided that all ordinate weights are positive, is significantly more accurate than previous methods, and can be readily extended to other discretizations such as moment methods, finite element methods, and diffusion approximations. The second modification leverages integral deferred correction (IDC) to iteratively correct for the splitting error introduced by the inconsistency in angular discretization between the collided and uncollided components, in addition to improving the accuracy of the low-order temporal error that is treated by traditional IDC methods. Numerical tests in one- and two-dimensional geometries are used to demonstrate the increased accuracy and efficiency of the proposed modifications. It is found that the two techniques combined yield methods with solution accuracy and memory requirements comparable to that of monolithic discrete ordinates methods while reducing runtime by as much as a factor of between two and ten, depending on the problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Uncertainty quantification in scientific machine learning: Methods, metrics, and comparisons

Neural networks (NNs) are currently changing the computational paradigm on how to combine data with mathematical laws in physics and engineering in a profound way, tackling challenging inverse and ill-posed problems not solvable with traditional methods. However, quantifying errors and uncertainties in NN-based inference is more complicated than in traditional methods. This is because in addition to aleatoric uncertainty associated with noisy data, there is also uncertainty due to limited data, but also due to NN hyperparameters, overparametrization, optimization and sampling errors as well as model misspecification. Although there are some recent works on uncertainty quantification (UQ) in NNs, there is no systematic investigation of suitable methods towards quantifying the total uncertainty effectively and efficiently even for function approximation, and there is even less work on solving partial differential equations and learning operator mappings between infinite-dimensional function spaces using NNs. In this work, we present a comprehensive framework that includes uncertainty modeling, new and existing solution methods, as well as evaluation metrics and post-hoc improvement approaches. Further, to demonstrate the applicability and reliability of our framework, we present an extensive comparative study in which various methods are tested on prototype problems, including problems with mixed input-output data, and stochastic problems in high dimensions. In the Appendix, we include a comprehensive description of all the UQ methods employed. Further, to help facilitate the deployment of UQ in Scientific Machine Learning research and practice, we present and develop in [1] an open-source Python library (github.com/Crunch-UQ4MI/neuraluq), termed NeuralUQ, that is accompanied by an educational tutorial and additional computational experiments.

11 physics-informed neural networks↗
DOE OSTI2020

How machine learning can help select capping layers to suppress perovskite degradation

Environmental stability of perovskite solar cells (PSCs) has been improved by trial-and-error exploration of thin low-dimensional (LD) perovskite deposited on top of the perovskite absorber, called the capping layer. In this study, a machine-learning framework is presented to optimize this layer. We featurize 21 organic halide salts, apply them as capping layers onto methylammonium lead iodide (MAPbI 3 ) films, age them under accelerated conditions, and determine features governing stability using supervised machine learning and Shapley values. We find that organic molecules’ low number of hydrogen-bonding donors and small topological polar surface area correlate with increased MAPbI 3 film stability. The top performing organic halide, phenyltriethylammonium iodide (PTEAI), successfully extends the MAPbI3 stability lifetime by 4 ± 2 times over bare MAPbI 3 and 1.3 ± 0.3 times over state-of-the-art octylammonium bromide (OABr). Through characterization, we find that this capping layer stabilizes the photoactive layer by changing the surface chemistry and suppressing methylammonium loss.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Author Correction: Thickness-dependent magnetic order in CrI3 single crystals

Two-dimensional (2D) materials with intrinsic ferromagnetism provide unique opportunity to engineer new functionalities in nano-spintronics. One such material is CrI3, showing long-range magnetic order in monolayer with the Curie temperature (Tc) of 45 K. Here we study detailed evolution of magnetic transition and magnetic critical properties in response to systematic reduction in crystal thickness down to 50 nm. Bulk Tc of 61 K is gradually suppressed to 57 K, however, the satellite transition at T * = 45 K is observed layer-independent at fixed magnetic field of 1 kOe. The origin of T * is proposed to be a crossover from pinning to depinning of magnetic domain walls. The reduction of thickness facilitates a field-driven metamagnetic transition around 20 kOe with out-of-plane field, in contrast to the continuous changes with in-plane field. The critical analysis around Tc elucidates the mean-field type interactions in microscale-thick CrI3.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thermal transport properties and some hydrodynamic-like behavior in three-dimensional topological semimetal $\mathrm{ZrTe}_5$

We report hydrodynamic fluidity in condensed matter physics has been experimentally demonstrated only in a limited number of compounds due to the stringent conditions that must be met. Herein, we performed thermal and electrical transport experiments in three-dimensional topological semimetal ZrTe 5 . By measuring the thermal properties in a wide temperature range, two representative experimental evidences of the hydrodynamics are observed in temperature window between the ballistic and diffusive regimes: a faster evolution of the thermal conductivity than in the ballistic regime and the non-monotonic temperature-dependent effective quasiparticle mean-free-path. In addition, magneto-thermal conductivity results indicate that charged quasiparticles, as well as phonons, may also play an important role in this hydrodynamic-like flow in ZrTe 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic-grade epitaxial (111) KTaO 3 heterostructures

KTaO 3 heterostructures have recently attracted attention as model systems to study the interplay of quantum paraelectricity, spin-orbit coupling, and superconductivity. However, the high and low vapor pressures of potassium and tantalum present processing challenges to creating heterostructure interfaces clean enough to reveal the intrinsic quantum properties. Here, we report superconducting heterostructures based on high-quality epitaxial (111) KTaO 3 thin films using an adsorption-controlled hybrid PLD to overcome the vapor pressure mismatch. Electrical and structural characterizations reveal that the higher-quality heterostructure interface between amorphous LaAlO 3 and KTaO 3 thin films supports a two-dimensional electron gas with substantially higher electron mobility, superconducting transition temperature, and critical current density than that in bulk single-crystal KTaO 3 -based heterostructures. Our hybrid approach may enable epitaxial growth of other alkali metal–based oxides that lie beyond the capabilities of conventional methods.

36 MATERIALS SCIENCE↗
DOE OSTI2020

General Bayesian Inference over the Stiefel Manifold via the Givens Transform

We introduce here an approach based on the Givens representation for posterior inference in statistical models with orthogonal matrix parameters, such as factor models and probabilistic principal component analysis (PPCA). We show how the Givens representation can be used to develop practical methods for transforming densities over the Stiefel manifold into densities over subsets of Euclidean space. We demonstrate how to deal with issues arising from the topology of the Stiefel manifold and how to inexpensively compute the change-of-measure terms. We introduce an auxiliary parameter approach that limits the impact of topological issues. We provide both analysis of our methods and numerical examples demonstrating the effectiveness of the approach. We also discuss how our Givens representation can be used to define general classes of distributions over the space of orthogonal matrices. We then give demonstrations on several examples showing how the Givens approach performs in practice in comparison with other methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Organic Cation Influence on Organic–Inorganic Thermal Equilibration within 2D Metal Halide Perovskites

Two-dimensional inorganic–organic lead halide perovskites exhibit tunable optoelectronic properties that are dictated by alternating layers of metal halide octahedra and organic cations. In such hybrid materials, vibrational coupling and thermalization between the low mass, insulating, organic cation spacers, and high mass inorganic octahedra remains poorly understood. Here, in this study, using femtosecond infrared-pump electronic-probe (IPEP) spectroscopy, we investigate the role of organic cation identity regarding the kinetics of vibrational energy exchange and sublattice mechanical coupling. Linear aliphatic cation-containing 2D perovskites with 4, 6, or 8 carbons (butylammonium = BA, hexylammonium = HA, and octylammonium = OA) were produced as thin films and mid-infrared pump pulses and then selectively excited organic cation stretch vibrations. Thermal energy introduction was evaluated via visible-wavelength optical probing that conveys inorganic octahedra response, owing to changes in electronic absorption. Multiple distinct spectral shifts appear upon excitation of the organic cations. Following an initial optical Stark shift caused by pump–probe temporal overlap, a redshift occurs within the first 10 ps that we attribute to compression of the octahedra by the expanded organic layers. Subsequently, a blueshift of the bandgap occurs commensurate with equilibration of both sublattices at an elevated temperature with a time constant of 21.8 to 31.6 ps depending on the spacer identity, with thermal energy transfer slowing by nearly 50% for the longest linker. By examining the effect that altered cation identity has on vibrational energy exchange, this work begins to offer routes to tune nonequilibrium response as well as provides insight into the fundamental impacts of organic spacers on thermal energy exchange in perovskite materials.

Peifer, Shoshanna E. [Northwestern Univ., Evanston↗
DOE OSTI2023

Theory of an Automatic Seepage Meter and Ramifications for Applications

A new approach for measuring fluxes across surface water—groundwater interfaces was recently proposed. The Automatic Seepage Meter (ASM) is equipped with a precise water level sensor and digital memory that analyzes water level time series in a vertical tube inserted into a streambed. The ability to infer flux values with high temporal resolution relies on an accurate interpretation of water level dynamics inside the tube. Here, we reduce the three-dimensional hydrodynamic problem that describes the ASM water level in a variety of field conditions to a single ordinary differential equation. This novel general analytical solution for estimating ASM responses is more comprehensive and flexible than previous approaches and is applicable to the entire range of field conditions, including steady or transient stream stages, evaporation, rainfall, and noise. For example, our analysis determines the timing of the nonmonotonic ASM response to a monotonic linear stream stage variation and explains previously used empirical parabolic approximation for estimating fluxes. We present algorithms for simultaneous inference of vertical interface flux and hydraulic conductivity values together with an example code. We quantify how the accuracy of parameter estimation depends on test duration and noise amplitude and propose how our analysis can be used to optimize field test protocols. On this basis, changing the ASM geometry by increasing the radius and decreasing tube insertion depth may enable ASM field test protocols that estimate interface flux and hydraulic conductivity faster while maintaining desired accuracy. Potential applications of joint parameter estimation are suggested.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Electron-doping-induced destabilization of the dimerized insulating state in monolayer IrTe 2

The ability to tune the electronic phases of two-dimensional (2D) materials through external perturbations provides a powerful route to engineer functional nanoscale systems. In particular, the ground state of monolayer (ML) 1T-IrTe 2 is highly sensitive to the interplay between local chemical bonding and global electronic topology, leading to a unique 2 × 1 dimerized insulating phase. Here, we present an angle-resolved photoemission study on the evolution of the electronic structure in ML IrTe 2 induced by in situ Rb adsorption. We find that Rb adsorption suppresses the 2 × 1 dimerized phase in ML IrTe 2 , inducing a clear insulator-to-metal transition. This transition is characterized by a reconstruction of the band topology toward a bilayer-like metallic configuration. Combined with first-principles calculations, our results demonstrate that the collapse of the insulating state originates from Ir valence change and suppression of Fermi surface nesting-driven instabilities. Our findings establish ML IrTe 2 as a model system for investigating instability-driven phase control in 2D materials and highlight its potential for tunable electronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗