Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Heterogeneous materials”

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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

New Opportunity for Carbon-Supported Ni-based Electrocatalysts: Gas-Phase CO 2 Methanation

The cost-effectiveness and excellent performance of conductive-carbon-supported Ni-based electrocatalysts make them attractive materials for hydrogen oxidation and evolution reactions. However, they were previously unused in gas-phase hydrogenation reactions. In this work, we have expanded the applicability of commercially available advanced Ni/C, NiMo/C and NiRe/C materials from electrocatalysis to heterogeneous catalysis of CO 2 methanation. Our catalytic testing efforts indicate that the monometallic Ni/C material demonstrates the best CO 2 methanation properties, achieving an excellent CO 2 conversion of 83 % at 400 °C with nearly complete selectivity to CH 4 of 99.7 %, plus exhibiting intact performance during 90 h of time-on-stream testing. Such catalytic properties are among the highest reported to date among carbon-supported Ni-based methanation catalysts. Finally, excellent performance of Ni/C stems from the good dispersion of the Ni nanoparticles over N-containing carbon support material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Propagation of a Stress Pulse in a Heterogeneous Elastic Bar

The propagation of a wave pulse due to low-speed impact on a one-dimensional, heterogeneous bar is studied. Due to the dispersive character of the medium, the pulse attenuates as it propagates. This attenuation is studied over propagation distances that are much longer than the size of the microstructure. A homogenized peridynamic material model can be calibrated to reproduce the attenuation and spreading of the wave. The calibration consists of matching the dispersion curve for the heterogeneous material in the limit of long and moderately long wavelengths. It is demonstrated that the peridynamic method reproduces the attenuation of wave pulses predicted by an exact microstructural model over large propagation distances.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Propagation of a Stress Pulse in a Heterogeneous Elastic Bar

The propagation of a wave pulse due to low-speed impact on a one-dimensional, heterogeneous bar is studied here. Due to the dispersive character of the medium, the pulse attenuates as it propagates. This attenuation is studied over propagation distances that are much longer than the size of the microstructure. A homogenized peridynamic material model can be calibrated to reproduce the attenuation and spreading of the wave. The calibration consists of matching the dispersion curve for the heterogeneous material near the limit of long wavelengths. It is demonstrated that the peridynamic method reproduces the attenuation of wave pulses predicted by an exact microstructural model over large propagation distances.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Advanced Heterogeneous Integration Enabled by 3D Freestanding Membranes—From Material Growths to Applications

For the future of electronics such as bioelectronics, 3D integrated electronics, and bendable electronics, the need for flexibility and stackability of electronic products has substantially grown up. However, conventional wafer-based single-crystalline semiconductors cannot catch up with such trends because they are bound to thick rigid wafers such that they are neither flexible nor stackable. Although polymer-based organic electronic materials are more compatible as they are mechanically compliant and less costly than inorganic counterparts, their electronic/photonic performance is substantially inferior to that of single-crystalline inorganic materials. Such performance-mechanical compliance dilemma could be resolved by developing methods to obtain cheap, flexible, stackable, single-crystalline inorganic systems. Such dream electronic systems could be realized by producing single-crystalline freestanding membranes. For the past few decades, various layer transfer techniques (a.k.a layer liftoff techniques) have been developed to produce single-crystalline freestanding membranes. In today's talk, I will present the survey of the layer liftoff techniques and go over how these strategies unlock new ways of manufacturing advanced electronic systems. In addition, I will introduce unprecedented artificial heterostructure devices enabled by stacking of those freestanding 3D material membranes, e.g., the world's smallest vertically-stacked full-color micro-LEDs, the world's best multiferroic devices, chip-less wireless e-skin, and reconfigurable hetero-integrated chips with AI accelerators.

Kim, Jeehwan↗
DOE OSTI2022

Advanced Heterogeneous Integration Enabled by 3D Freestanding Membranes—From Material Growths to Applications

For the future of electronics such as bioelectronics, 3D integrated electronics, and bendable electronics, the need for flexibility and stackability of electronic products has substantially grown up. However, conventional wafer-based single-crystalline semiconductors cannot catch up with such trends because they are bound to thick rigid wafers such that they are neither flexible nor stackable. Although polymer-based organic electronic materials are more compatible as they are mechanically compliant and less costly than inorganic counterparts, their electronic/photonic performance is substantially inferior to that of single-crystalline inorganic materials. Such performance-mechanical compliance dilemma could be resolved by developing methods to obtain cheap, flexible, stackable, single-crystalline inorganic systems. Such dream electronic systems could be realized by producing single-crystalline freestanding membranes. For the past few decades, various layer transfer techniques (a.k.a layer liftoff techniques) have been developed to produce single-crystalline freestanding membranes. In today's talk, I will present the survey of the layer liftoff techniques and go over how these strategies unlock new ways of manufacturing advanced electronic systems. In addition, I will introduce unprecedented artificial heterostructure devices enabled by stacking of those freestanding 3D material membranes, e.g., the world's smallest vertically-stacked full-color micro-LEDs, the world's best multiferroic devices, chip-less wireless e-skin, and reconfigurable hetero-integrated chips with AI accelerators.

Kim, Jeehwan↗
DOE OSTI2021

Exploring wave propagation in heterogeneous metastructures using the relaxed micromorphic model

Metamaterials are artificial structures that can manipulate and control sound waves in ways not possible with conventional materials. While much effort has been undertaken to widen the bandgaps produced by these materials through design of heterogeneities within unit cells, comparatively little work has considered the effect of engineering heterogeneities at the structural scale by combining different types of unit cells. In this paper, we use the relaxed micromorphic model to study wave propagation in heterogeneous metastructures composed of different unit cells. We first establish the efficacy of the relaxed micromorphic model for capturing the salient characteristics of dispersive wave propagation through comparisons with direct numerical simulations for two classes of metamaterial unit cells: namely phononic crystals and locally resonant metamaterials. We then use this model to demonstrate how spatially arranging multiple unit cells into metastructures can lead to tailored and unique properties such as spatially-dependent broadband wave attenuation, rainbow trapping, and pulse shaping. In the case of the broadband wave attenuation application, we show that by building layered metastructures from different metamaterial unit cells, we can slow down or stop wave packets in an enlarged frequency range, while letting other frequencies through. In the case of the rainbow-trapping application, we show that spatial arrangements of different unit cells can be designed to progressively slow down and eventually stop waves with different frequencies at different spatial locations. Finally, in the case of the pulse-shaping application, our results show that heterogeneous metastructures can be designed to tailor the spatial profile of a propagating wave packet. Collectively, these results show the versatility of the relaxed micromorphic model for effectively and accurately simulating wave propagation in heterogeneous metastructures, and how this model can be used to design heterogeneous metastructures with tailored wave propagation functionalities.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

THE IMPACT OF A STATIC-MIXING NOZZLE ON UNIFORMITY IN MATERIAL EXTRUSION LARGE-SCALE ADDITIVE MANUFACTURING

There are many methods of incorporating more than one material in Additive Manufacturing (AM) processes. Oak Ridge National Laboratory has developed a unique solution that enables in-situ material switching by developing a dual-hopper feed system for Cincinnati’s Big Area Additive Manufacturing (BAAM) system. Continuous extrusion during a step-change in material feedstock results in a unique blended material transition region that exhibits a heterogeneous internal morphology. To improve mixing of materials during extrusion, a customized static-mixing nozzle was created for use with the BAAM. Single-bead transitions from Material A to B and B to A were printed with the mixing nozzle at a specified screw speed. Compositional analysis tracked the progression of the material transition as a function of extrudate volume. The resulting transition curves were compared against a standard nozzle configuration. Optical microscopy of cross sections also demonstrated that the static-mixing nozzle promoted a more uniform bead geometry as well as a more homogeneous internal structure throughout the material transition.

Brackett, James↗
DOE OSTI2021

Topology and ground state control in open-shell donor-acceptor conjugated polymers

Donor-acceptor (DA) conjugated polymers (CPs) with narrow bandgaps and open-shell (diradical) character represent an emerging class of materials whose rich behavior emanates from their collective electronic properties and diminished electron pairing. However, the structural and electronic heterogeneities that define these materials complicate bandgap control at low energies and connections linking topology, exchange interactions, and (opto)electronic functionality remain nascent. To address these challenges, we demonstrate structurally rigid and strongly π-conjugated copolymers comprised of a solubilizing thiadiazoloquinoxaline acceptor and cyclopenta[2,1-b:3,4-b']dithiophene or dithieno[3,2-b:2',3'-d]thiophene donors. Atom-specific substitution modulates local aromatic character within the donor resulting in dramatic differences in structural, physicochemical, electronic, and magnetic properties of the polymers. These long-range π-mediated interactions facilitate control between low-spin aromatic and high-spin quinoidal forms. This work provides a strategy to understand the evolution of the electronic structure within DA CPs, control the ground state spin multiplicity, tune spin-spin interactions, and articulate the emergence of their novel properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Spatially Resolved Evaluation of Accelerated Environmental Aging on Emerging Polypropylene-Based Photovoltaic Backsheets Using Raman Spectroscopy

For this work, accelerated aging was used to assess environmental degradation in emerging co-extruded polypropylene (PP)-based backsheets under three different environmental conditions (65°C/20% relative humidity (RH), 75°C/20% RH, and 75°C/50% RH). Although differential scanning calorimetry did not measure crystallinity changes with exposure, spatially resolved Raman spectroscopy identified crystallinity increases in the core layer of aged samples, indicating a heterogeneous postcrystallization process. The Raman results were in agreement with synchrotron-based microfocused wide-angle X-ray scattering measurements. Cross-sectional nanoindentation was used to correlate localized crystallinity shifts with changes in Young's modulus. A similar trend was found where increased modulus was measured in the core layer, supporting the relationship between modulus and crystallinity. Finally, dielectric characterization was used to assess the impact of these material property changes on performance. While changes in the backsheet material properties and dielectric performance were observed with accelerated aging, these shifts generally equilibrated with time, indicating overall stability in response to environmental stressors. Additionally, the identified heterogeneous material property changes indicate that spatially resolved crystallinity measurements may be a valuable early failure indicator to be used in the assessment of PV backsheet long-term durability.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Machine learning based inverse modeling of full-field strain distribution for mechanical characterization of a linear elastic and heterogeneous membrane

Heterogeneous membranes or films are thin and soft structures with spatial variations in material property and thickness. Mechanical behavior of heterogeneous membranes is not well understood, mainly due to the difficulty in obtaining accurate and reliable material property data. To understand the mechanical behavior of these materials, accurate and efficient characterization methods for heterogeneous membranes are needed. Here, in this paper, an inverse method based on machine learning is developed to efficiently extract mechanical properties from full-field strain distributions. This approach is demonstrated on a flat heterogeneous membrane with uniform thickness formed by up to four linear elastic synthetic materials in a grid arrangement, and deforming in a moderate strain range (true strain ~10%). The results show that the machine learning method achieves accuracy comparable to the traditional inverse finite element method, and is 6 orders of magnitude faster in the demonstrated case studies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dynamic and reversible transformations of subnanometre-sized palladium on ceria for efficient methane removal

Reversibly adjusting the active structures of supported metal catalysts in response to dynamic working conditions has long been pursued. Here we report the reaction-environment-modulated transformations of subnanometre-sized Pd on CeO 2 for efficient methane removal, leveraging the reaction environments at different stages of automotive exhaust aftertreatment. During the cold start of vehicles, inactive Pd 1 single atoms are readily transformed into PdO $x$ subnanometre clusters by CO even at room temperature with excess O 2 , resulting in boosted low-temperature CH 4 oxidation. At elevated temperatures, dispersion of PdO $x$ cluster into Pd 1 against metal sintering renders outstanding hydrothermal stability to the catalyst, to be activated during the next vehicle start. Combined experimental and computational studies elucidate the dynamically evolved Pd speciation on CeO 2 at an atomic level. In conclusion, modulating the reversible nature of supported metals helps overcome the long-existing trade-off between low-temperature activity and high-temperature stability, also providing a new paradigm for designing intelligent catalysts that brings single-atom/cluster catalysts closer to real applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Generalized synthesis of high surface area mesoporous metal titanates as efficient heterogeneous catalysts

A novel metal dissolution coupled with reverse micelle formation approach is used as a generalized synthesis method for a series of high surface area metal titanates where the metals used are Bi, Mg, V, Mn, Fe, Co, Ni, Cu, Zn, Mo, W, and Ce. This study reports the highest surface areas published so far. The homogeneous distributions of the metals and titanium are observed in SEM-EDX and TEM mapping. The synthesized materials were comprehensively characterized using PXRD, Raman, nitrogen adsorption isotherms, SEM; EDX, TEM, TEM mapping, TGA, and XPS. The green catalytic oxidation of aniline to nitrosobenzene occurs within 30 min at room temperature when mesoporous W/Ti binary metal oxide is used as the catalyst. The radical mediated catalytic reaction gives excellent yields and the catalyst is reusable up to 4 reaction cycles without losing significant activity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Robust framework and software implementation for fast speciation mapping

One of the greatest benefits of synchrotron radiation is the ability to perform chemical speciation analysis through X-ray absorption spectroscopies (XAS). XAS imaging of large sample areas can be performed with either full-field or raster-scanning modalities. A common practice to reduce acquisition time while decreasing dose and/or increasing spatial resolution is to compare X-ray fluorescence images collected at a few diagnostic energies. In this work, several authors have used different multivariate data processing strategies to establish speciation maps. Furthermore, the theoretical aspects and assumptions that are often made in the analysis of these datasets are focused on. A robust framework is developed to perform speciation mapping in large bulk samples at high spatial resolution by comparison with known references. Two fully operational software implementations are provided: a user-friendly implementation within the MicroAnalysis Toolkit software, and a dedicated script developed under the R environment. The procedure is exemplified through the study of a cross section of a typical fossil specimen. Additionally, the algorithm provides accurate speciation and concentration mapping while decreasing the data collection time by typically two or three orders of magnitude compared with the collection of whole spectra at each pixel. Whereas acquisition of spectral datacubes on large areas leads to very high irradiation times and doses, which can considerably lengthen experiments and generate significant alteration of radiation-sensitive materials, this sparse excitation energy procedure brings the total irradiation dose greatly below radiation damage thresholds identified in previous studies. This approach is particularly adapted to the chemical study of heterogeneous radiation-sensitive samples encountered in environmental, material, and life sciences.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Investigation of fracture in porous materials: a phase-field fracture study informed by ReaxFF

Microscopic features (e.g, pore shapes, sizes, and distribution) in porous material substantially affect the overall mechanical properties such as stiffness and strength. In turn, these material properties determine the macroscopic behaviors of fracture in the porous material. In certain cases, macroscopic properties can be derived from the porous skeleton and void ratio (i.e., porosity), but in many other cases, such derivation is a challenging task. This paper presents a numerical investigation of microporosity and micropore shapes effect on the macrofracture behavior in porous amorphous silica. For this study, we extend the recently-proposed combined molecular dynamic (MD) and phase-field (PF) fracture modeling approach by including different pore shapes in the atomistic domain. In the MD simulations, we adopt ReaxFF to evaluate the material properties, where four different micropore cases are considered. Based on the material properties derived from MD simulations, the macrofracture propagation of porous media is studied using hybrid PF simulation. In the characterization of the pore structure, the concept of pore ligament is proposed to relate the pore shape and the critical energy release rate. Two classical fracture problems were used to evaluate the effect of pore shape on the macrofracture behavior. The results of the case study show that although the micropore shapes change the macrofracture behaviors, these effects vary with the geometry and loading conditions of macroscopic boundary value problems. Furthermore, the case study also shows that the influence of micropore structure can be captured at the macroscopic level through the material properties derived from the MD simulations.

42 ENGINEERING↗
DOE OSTI2023

Unveiling the mechanism of remote epitaxy of crystalline semiconductors on 2D materials-coated substrates

Abstract Remote epitaxy has opened novel opportunities for advanced manufacturing and heterogeneous integration of two-dimensional (2D) materials and conventional (3D) materials. The lattice transparency as the fundamental principle of remote epitaxy has been studied and challenged by recent observations defying the concept. Understanding remote epitaxy requires an integrated approach of theoretical modeling and experimental validation at multi-scales because the phenomenon includes remote interactions of atoms across an atomically thin material and a few van der Waals gaps. The roles of atomically thin 2D material for the nucleation and growth of a 3D material have not been integrated into a framework of remote epitaxy research. Here, we summarize studies of remote epitaxy mechanisms with a comparison to other epitaxy techniques. In the end, we suggest the crucial topics of remote epitaxy research for basic science and applications. Graphical Abstract

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Role of nanoscale coherent precipitates on the thermo-mechanical response of martensitic materials (Final Report)

Coherent second phases can have a profound effect on the properties and performance of martensitic materials, and we lack a comprehensive, mechanistic understanding of the underlying processes. This limits our ability to rationally design second phases to tailor the response of martensitic materials. To address this situation, this project sought to develop a mechanistic, predictive understanding of the thermal and mechanical response of martensitic materials with nanoscale coherent heterogeneities. A synergistic combination of atomistic simulations and experiments was used to relate the local properties of each phase (in particular, their free energy landscape) and the material nanostructure (volume fraction, shape and size of second phase precipitates, and defects that may disrupt coherency) to the overall materials response. The focus was on second phases expected to induce phenomena or properties not otherwise achievable: second order martensitic transformation in SMAs, ultra-low stiffness, increased control of transition temperatures, and fatigue resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Stabilizing Ni-rich layered cathode for high-voltage operation through hierarchically heterogeneous doping with concentration gradient

High-nickel LiNi x Mn y Co 1-x-y O 2 (NMC) cathodes have demonstrated superior energy density, yet their stability is compromised under high voltage conditions. To address this, here we propose a strategy of heterogeneous doping with a concentration gradient, specifically through Sr–Zr co-modification. We synthesized Ni-rich NMC particles featuring several micron-sized secondary particles composed of micron-sized primary grains. This design aims to harness the structural robustness of single-crystalline grains and the favorable diffusion kinetics of polycrystalline secondary particles. Systematic characterization using a combination of electrochemical measurements and synchrotron analytics reveals an intriguing pattern of hierarchically heterogeneous Sr–Zr co-doping. It demonstrates a depth-dependent concentration gradient at the secondary particle level and competing dopant segregation over the buried grain boundaries. This unique characteristic creates opportunities for enhancing battery performance, particularly by optimizing precursors and implementing advanced modulation techniques. We also investigate the dissolution and precipitation of the cathode's transition metal cations upon high-voltage cycling. These insights suggest that a tailored compositional variation can be a viable approach to effectively design the next-generation high-Ni NMC cathode materials for high-voltage lithium batteries.

36 MATERIALS SCIENCE↗