Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Materials Design”

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 OSTI2020

Process Development of the Vaporizing Foil Actuator Welding Technique

The industrial focus on continuous improvement for products is leading design engineers to consider multi-material design concepts more frequently. The design concepts use the advantages of each material while simultaneously minimizing the drawbacks. It also allows for the overall weight of the products to be reduced. Some traditional joining methods, though, struggle to join dissimilar material combinations. A technique known as vaporizing foil actuator welding, which was developed around ten years ago, is a solid-state joining method that has the potential to overcome the barriers to dissimilar material joining. The biggest drawbacks of vaporizing foil actuator welding are that it is still exclusively used in laboratory settings and early in the technology development process. As such, there is not enough confidence in the process for it to be transitioned to manufacturing environments yet. This work begins by analyzing the current state of the technology and identifying a roadmap to achieve a transition to manufacturing. The analysis found that increased confidence in the technology requires sample to sample repeatability to be improved. Beyond that, the process also needs to be fully automated before it can be considered as a viable technique for mass production. In order to further develop the technique, a fully automated work cell was constructed. By removing the human element from the process, this cell helped identify iii the aspects which contribute to process variability. The positioning of the vaporizing foil actuator was identified as the most important factor in process stability. A small set of samples were made in the automated cell with the addition of one component epoxy adhesive around the perimeter of the weld. These samples showed improved process repeatability compared with the samples made without adhesive. This indicates that small amounts of adhesive may be critical in using the process in industrial settings. Additionally, work was performed with manual positioning and adhesive dispensing. This work found that a hybrid joint behaves like traditional weld bonding, where the addition of adhesive makes the joint stronger than if either of the two joining methods were used on their own. To realize this performance with vaporizing foil actuator welding, though, the adhesive needs to be protected from burning during the rapid compression of air during the impact process.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In Situ MOF Pyrolysis Construction of Hierarchical Porous Co‐Nanoparticles/Carbon Cloth Composites for Enhanced Electromagnetic Wave Shielding and Absorption

The development of high-performance electromagnetic protection materials integrating broadband absorption and effective shielding capabilities is hindered by challenges in simultaneously optimizing multiple electromagnetic properties through conventional material designs. This study pioneers a hierarchical porous Co nanoparticle/carbon cloth (Co/CC) composite via controlled annealing of a Co-MOF precursor on carbon cloth. The Co-MOF served a dual role as both magnetic source and pore-forming agent, enabling in situ generation of uniformly dispersed Co nanoparticles and creation of abundant pores/interfaces on the CC fibers during pyrolysis. This unique architecture synergistically enhanced dielectric loss (via interfacial/dipolar polarization) and magnetic loss (via natural resonance, exchange interactions, and eddy currents), significantly improving impedance matching. The hierarchical pores further functioned as integrated “absorption–reflection” units for efficient electromagnetic energy attenuation. Consequently, the Co/CC composite annealed at 800°C (Co/CC-800) achieves minimum reflection loss (−40.69 dB) and 120% effective absorption bandwidth extension (6.16 GHz) as a filler, and exhibits superior electromagnetic interference shielding effectiveness (46.66 dB) as an integrated component. Significantly, Co/CC-800 demonstrated robust photothermal and electrothermal conversion capabilities, ensuring operational stability in ice-covered and humid harsh environments. This work pioneers a pore-structure-mediated strategy to harmonize dielectric–magnetic synergy, providing a new paradigm for designing advanced multifunctional electromagnetic protection materials.

dielectric‐magnetic synergy↗
DOE OSTI2025

An energetic link between order and strength in metals: A nanocrystalline strength limit in high-entropy alloys and intermetallic compounds

The metallurgy and materials communities have long understood and exploited fundamental links between chemical and structural ordering in metallic solids to tailor their mechanical properties. We extend these ideas to include prediction of the nanocrystalline strength limit in high-entropy alloys and intermetallic compounds, where a breakdown occurs in the classical Hall-Petch strengthening behavior. The highest reported strength achievable through alloying has rapidly climbed and given rise to new classifications of materials with extraordinary properties, with a notable case being nanocrystalline metals. High-entropy alloys (chemically disordered, concentrated solid solutions) and intermetallic compounds are two boundary cases of how tailored order can be used to manipulate mechanical behavior. Here, we show that the complex electronic-structure mechanisms governing the peak strength of alloys and pure metals can be reduced to a few physically meaningful parameters based on their atomic arrangements and used – with no fitting parameters – to predict the maximum strength of these materials. This includes a generalized energy-based accounting for the degree of structural and chemical ordering that allows for rapid and reasonably accurate prediction of peak strength (validated in the nanocrystalline limit) as a function of temperature. Predictions of maximum strength based on the activation energy (with all materials properties derived from DFT calculations or experiments) for a stress-driven transition to an amorphous state is shown to accurately describe the breakdown in Hall-Petch behavior at the smallest crystallite sizes for pure metals, intermetallic compounds, high-entropy alloys, and metallic glasses. Further, this activation energy is also shown to be directly proportional to interstitial electronic charge density, which is a good predictor of ductility, stiffness (moduli), and phase stability in high-entropy alloys and solid metals generally. The proposed framework suggests the possibility of coupling ordering and intrinsic strength to mechanisms like dislocation nucleation, hydrogen embrittlement, and transport properties, such as through correlations between the activation energies for amorphization with stacking-fault and grain boundary energies. It additionally opens the prospect for greatly accelerated structural materials design and development to address materials challenges limiting more sustainable and efficient use of energy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Kinetics of amorphous defect phases measured through ultrafast nanocalorimetry

Recognition of the role of extended defects on local phase transitions has led to the conceptualization of the defect phase, localized thermodynamically stable interfacial states that have since been applied in a myriad of material systems to realize significant enhancements in material properties. Here, we explore the kinetics of grain boundary confined amorphous defect phases, utilizing the high temperature and scanning rates afforded by ultrafast differential scanning calorimetry to apply targeted annealing/quenching treatments at high rates capable of capturing the kinetic behavior. Four Al-based nanocrystalline alloys, including two binary systems, Al–Ni and Al–Y, and two ternary systems, Al–Mg–Y and Al–Ni–Y, are selected to probe the materials design space (enthalpy of mixing, enthalpy of segregation, chemical complexity) for amorphous defect phase formation and stability, with correlative transmission electron microscopy applied to link phase evolution and grain stability to nanocalorimetry signatures. A series of targeted isothermal annealing heat treatments is utilized to construct a Time–Temperature-Transformation curve for the Al–Ni system, from which a critical cooling rate of 2400 °C/s was determined for the grain boundary confined disordered-to-ordered transition. Finally, a thermal profile consisting of 1000 repeated annealing sequences was created to quantify the recovery of the amorphous defect phase following sequential annealing treatments, with results indicating remarkable microstructural stability after annealing at temperatures above 90% of the melting temperature. This work contributes to a deeper understanding of grain boundary localized thermodynamics and kinetics, with potential implications for the design and optimization of advanced materials with enhanced stability and performance.

Amorphous defect phases↗
DOE OSTI2024

Structural and Spectroscopic Properties of Butanediol-Modified Boehmite Materials

Glycoboehmite (GB) materials are synthesized by a solvothermal reaction to form layered aluminum oxyhydroxide (boehmite) modified by intercalated butanediol molecules. These hybrid materials offer a platform to design materials with potentially novel sorption, wetting, and catalytic properties. Several synthetic methods have been used, resulting in different structural and spectroscopic properties, but atomistic detail is needed to determine the interlayer structure to explore the synthetic control of GB materials. Here, in this study, we use classical molecular dynamics (MD) simulations to compare the structural properties of GB interlayers containing chemisorbed butanediol molecules as a function of diol loading. Accompanying quantum (density functional theory, DFT) static calculations and MD simulations are used to validate the classical model and compute the infrared spectra of various models. Classical MD results reveal the existence of two unique interlayer environments at higher butanediol loading, corresponding to smaller (cross-linked) and expanded interlayers. DFT-computed infrared spectra reveal the sensitivity of the aluminol O–H stretch frequencies to the interlayer environment, consistent with the spectrum of the synthesized material. Insight from these simulations will aid in the characterization of the newly synthesized GB materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Advanced Turbine Technology Applications Project (ATTAP)

ATTAP activities during the past year were highlighted by an extensive materials assessment, execution of a reference powertrain design, test-bed engine design and development, ceramic component design, materials and component characterization, ceramic component process development and fabrication, component rig design and fabrication, test-bed engine fabrication, and hot gasifier rig and engine testing. Materials assessment activities entailed engine environment evaluation of domestically supplied radial gasifier turbine rotors that were available at the conclusion of the Advanced Gas Turbine (AGT) Technology Development Project as well as an extensive survey of both domestic and foreign ceramic suppliers and Government laboratories performing ceramic materials research applicable to advanced heat engines. A reference powertrain design was executed to reflect the selection of the AGT-5 as the ceramic component test-bed engine for the ATTAP. Test-bed engine development activity focused on upgrading the AGT-5 from a 1038 C (1900 F) metal engine to a durable 1371 C (2500 F) structural ceramic component test-bed engine. Ceramic component design activities included the combustor, gasifier turbine static structure, and gasifier turbine rotor. The materials and component characterization efforts have included the testing and evaluation of several candidate ceramic materials and components being developed for use in the ATTAP. Ceramic component process development and fabrication activities were initiated for the gasifier turbine rotor, gasifier turbine vanes, gasifier turbine scroll, extruded regenerator disks, and thermal insulation. Component rig development activities included combustor, hot gasifier, and regenerator rigs. Test-bed engine fabrication activities consisted of the fabrication of an all-new AGT-5 durability test-bed engine and support of all engine test activities through instrumentation/build/repair. Hot gasifier rig and test-bed engine testing activities were performed.

Source record↗
DOE OSTI2025

Diffusion Model-Guided Inverse Design of Bimetallic Catalysts for Ammonia Decomposition

In the past decade, artificial intelligence and deep learning have played increasingly prominent roles in materials design and discovery. Among these, generative AI models, known for their ability to create unique and complex structures, have emerged as state-of-the-art tools for materials screening due to their high efficiency and low computational cost. In catalysis, one of the major challenges is identifying promising material candidates within an immense chemical space. This challenge can be addressed using generative approaches, such as diffusion-based inverse design models. In this study, we present a machine learning-guided workflow that employed a diffusion model for the inverse design of bimetallic alloy catalysts for low-carbon ammonia decomposition, a key reaction for ammonia emission control and sustainable hydrogen production. Catalyst candidates were evaluated using nitrogen adsorption energy as the key descriptor, inspired by multiscale modeling. The proposed workflow identified low-cost, environmentally friendly catalysts with excellent catalytic performance, which have been validated theoretically and experimentally. Our framework decoupled the generative and property-prediction components, enhancing both flexibility and accuracy in the catalytic material design process.

Adsorption↗
NASA NTRS2016

Multifunctional 2D- Materials: Selenides and Halides

Material is the key component and controls the performance of the detectors, devices and sensors. The materials design, processing, growth and fabrication of bulk and nanocrystals and fabrication into devices and sensors involve multidisciplinary team of experts. This places a large burden on the cost of the novel materials development. Due to this reason there is a big thrust for the prediction of multifunctionality of materials before design and development. Up to some extent design can achieve certain properties. In multinary materials processing is also a big factor. In this presentation, examples of two classes of industrially important materials will be described.

Singh, N. B.↗
DOE OSTI2023

GRIDS-Net: Inverse shape design and identification of scatterers via geometric regularization and physics-embedded deep learning

This study presents a deep learning based methodology for both remote sensing and design of acoustic scatterers. The ability to determine the shape of a scatterer, either in the context of material design or sensing, plays a critical role in many practical engineering problems. This class of inverse problems is extremely challenging due to their high-dimensional, nonlinear, and ill-posed nature. To overcome these technical hurdles, we introduce a geometric regularization approach for deep neural networks (DNN) based on non-uniform rational B-splines (NURBS) and capable of predicting complex 2D scatterer geometries in a parsimonious dimensional representation. Then, this geometric regularization is combined with physics-embedded learning and integrated within a robust convolutional autoencoder (CAE) architecture to accurately predict the shape of 2D scatterers in the context of identification and inverse design problems. Further, an extensive numerical study is presented in order to showcase the remarkable ability of this approach to handle complex scatterer geometries while generating physically-consistent acoustic fields. The study also assesses and contrasts the role played by the (weakly) embedded physics in the convergence of the DNN predictions to a physically consistent inverse design.

42 ENGINEERING↗
NASA NTRS1993

Space Shuttle Orbiter thermal protection system design and flight experience

The Space Shuttle Orbiter Thermal Protection System materials, design approaches associated with each material, and the operational performance experienced during fifty-five successful flights are described. The flights to date indicate that the thermal and structural design requirements were met and that the overall performance was outstanding.

Curry, Donald M.↗
DOE OSTI2024

Designing Spin‐Crossover Systems to Enhance Thermopower and Thermoelectric Figure‐of‐Merit in Paramagnetic Materials

Thermoelectric materials, capable of converting temperature gradients into electrical power, have been traditionally limited by a trade‐off between thermopower and electrical conductivity. This study introduces a novel, broadly applicable approach that enhances both the spin‐driven thermopower and the thermoelectric figure‐of‐merit (zT) without compromising electrical conductivity, using temperature‐driven spin crossover. Our approach, supported by both theoretical and experimental evidence, is demonstrated through a case study of chromium doped‐manganese telluride, but is not confined to this material and can be extended to other magnetic materials. By introducing dopants to create a high crystal field and exploiting the entropy changes associated with temperature‐driven spin crossover, we achieved a significant increase in thermopower, by approximately 136 μV K −1 , representing more than a 200% enhancement at elevated temperatures within the paramagnetic domain. Our exploration of the bipolar semiconducting nature of these materials reveals that suppressing bipolar magnon/paramagnon‐drag thermopower is key to understanding and utilizing spin crossover‐driven thermopower. These findings, validated by inelastic neutron scattering, X‐ray photoemission spectroscopy, thermal transport, and energy conversion measurements, shed light on crucial material design parameters. We provide a comprehensive framework that analyzes the interplay between spin entropy, hopping transport, and magnon/paramagnon lifetimes, paving the way for the development of high‐performance spin‐driven thermoelectric materials.

magnons↗
DOE OSTI2025

Hybrid Metal Halides: Advancing Optoelectronic Materials (Final Technical Report)

Hybrid metal halides, particularly main group halide perovskites, are a unique class of materials that offer exceptional optoelectronic properties along with a remarkable materials design space. Initial research on this class of materials was driven by the ability of the prototype hybrid 3D perovskite-structured compound methylammonium lead iodide to function as the active layer in thin film solar cells. It is now known that this class of materials comprise a large family with tunable band gaps, relatively high charge carrier mobilities in both single crystal and polycrystalline forms, and relatively low concentrations of (deleterious) electrically active states within the band gap. Beyond applications in solar cells, the potential of these materials has been extended to emitters in light emitting diodes, and active components of radiation detectors. Complementing new functionality, the design space for hybrid metal halides continues to increase with discovery of new structural motifs. In this project, the combination of organic and inorganic functionalities has been employed to open pathways to the design and synthesis new, functional hybrid metal halides. Beyond the simple perovskites, Ruddlesden-Popper and Dion-Jacobsen compounds, and other variants, such as the newly advanced “hollow” perovskites have been studied. The materials have provided routes to understanding the unique electronic properties of hybrid metal halides because of their natural quantum well structures as well as other means of controlling band gaps and band dispersions. Understanding these materials, including the design rules for their formation, their structures and compositions in bulk and in thin films form, and the role of local (non-crystallographic) structure has an important aspect of this endeavor. The goal of advancing new materials and new fundamental understanding within this deceptively simple, yet fascinating class of compounds, so richly endowed with interesting and useful functionality, has been fulfilled.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Technology Validation Program for Mars Aerobot Micromission

The Mars Aerobot Validation Program (MABVAP) was initiated in August 1997 to develop and validate key technologies needed for aerobot missions on Mars. The major elements of the program are the development of balloons for flight on Mars, robust techniques for deployment and inflation and modeling and simulation of balloon flight paths, selection, development and tests of available balloon materials, design and fabrication of balloons (both superpressure and solar-heated), design and fabrication of deployment and inflation systems for aerial deployment, design and fabrication of avionics to control deployment/inflation process and to get telemetry and video data. The program includes laboratory, wind tunnel, vacuum chamber tests of the system components and a number of tropospheric and stratospheric flight tests of deployment and inflation of light-film balloons in a simulated Martian environment Key issues in the design include: the use of proven materials or their combinations; the availability of adequate balloon fabrication technologies and processes; evacuation of gas from the balloon prior to packaging and the design of a balloon container capable of storing the balloon over a wide range of ambient pressures. Tests that have been made at JPL and at the Vertical Wind Tunnel at NASA Langley Research Center clarified many of the first order issues discussed above and lead to the baseline configuration with inflation from the bottom without a reefing mechanism.

Cutts, J.↗
NASA NTRS1977

Orbiter Thermal Protection System Development

The development of the Space Shuttle Orbiter Thermal Protection System (TPS) is traced from concept definition, through technical development, to final design and qualification for manned flight. A sufficiently detailed description of the TPS design is presented to support an indepth discussion of the key issues encountered in conceptual design, materials development, and structural integration. Emphasis is placed on the unique combination of requirements which resulted in the use not only of revolutionary design concepts and materials, but also of unique design criteria, newly developed analysis, testing and manufacturing methods, and finally of an unconventional approach to system certification for operational flight. The conclusion is drawn that a significant advance in all areas of thermal protection system development has been achieved which results in a highly efficient, flexible, and cost-effective thermal protection system for the Orbiter of the Space Shuttle System.

Greenshields, D. H.↗
DOE OSTI2020

Ion irradiation and modification: The role of coupled electronic and nuclear energy dissipation and subsequent nonequilibrium processes in materials

Understanding material responses to energy deposition from energetic charged particles is important for defect engineering, ion-beam processing, ion-beam analysis and modification, geologic aging, space exploration, and nuclear applications. As an incident ion penetrates a solid, its energy is transferred to electrons and to atomic nuclei of the solid. Much of this electronic energy deposition is subsequently transferred to the atomic structure via electron–phonon (e–ph) coupling, leading to local inelastic thermal spikes in which energy dissipation is influenced by the local environment. In addition, intense ionization can lead to high densities of localized electronic excitations in wide-bandgap materials and ceramics that can affect defect dynamics and atomic mobility. Specifically, energy exchange between electrons and atomic nuclei, along with localized electronic excitations, can lead to substantial competitive (ionization-induced annealing), additive (both electronic and nuclear energy depositions contributing to damage production), and synergistic (more damage than the sums of separate damage processes) effects. Although nonmonotonic effects of the e–ph coupling strength and athermal processes are demonstrated for pre-existing defects and residual damage during ion–solid interactions, there is limited understanding of when such electronic effects must be considered in atomic-scale models of damage production and evolution in a broad variety of materials. Complex ceramics and chemically disordered solid solution alloys with different constituent elements allow a systematic evaluation of defect dynamics and irradiation performance with increasing complexity. Current knowledge regarding tuning of bonding characteristics and chemical disorder to control atomic-level dynamics is reviewed. Although a lack of fundamental understanding obstructs the advancement of reliable predictions for ion beam material modification, it highlights challenges and opens research opportunities. Insights into the complex electronic and atomic correlations with extreme energy deposition will strengthen our ability to design materials and predict ion-irradiation-induced damage in a radiation environment, and they may pave the way to better control fundamental processes and design new material functionalities for advanced technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Interactive Exploration of High-Dimensional Phase Diagrams

High-dimensional thermodynamic phase stability databases are becoming increasingly common due to the convergence of three recent trends: (i) the widespread interest in so-called “high-entropy” alloys, (ii) the availability of high-throughput computational assessments of phase stability in broad composition spaces and (iii) the ongoing development of ever-increasingly broad, multicomponent, multiphase CALPHAD databases. Although automated computational tools can readily process such high-dimensional data, scientists are often unable to visualize the relevant phase relations, an ability that is crucial to gaining an intuitive understanding of the stability constraints governing materials design. The present work addresses this need by providing algorithms that enable the interactive exploration of phase equilibria in high-dimensional spaces. These algorithms concentrate the complex nonlinear nonsmooth optimization needed into a preprocessing step that generates a large number of high-dimensional yet elementary graphical primitives. Furthermore, these primitives can then be cross-sectioned to yield 3-dimensional views in a computationally efficient manner that enables an interactive exploration of high-dimensional spaces. All of these operations are highly parallelizable, thus facilitating scaling of this method to large data sets.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanoprecipitates to Enhance Radiation Tolerance in High-Entropy Alloys

The growth of advanced energy technologies for power generation is enabled by the design, development, and integration of structural materials that can withstand extreme environments, such as high temperatures, radiation damage, and corrosion. High-entropy alloys (HEAs) are a class of structural materials in which suitable chemical elements in four or more numbers are mixed to typically produce single-phase concentrated solid solution alloys (CSAs). Many of these alloys exhibit good radiation tolerance like limited void swelling and hardening up to relatively medium radiation doses (tens of displacements per atom (dpa)); however, at higher radiation damage levels (>50 dpa), some HEAs suffer from considerable void swelling limiting their near-term acceptance for advanced nuclear reactor concepts. In this study, we developed a HEA containing a high density of Cu-rich nanoprecipitates distributed in the HEA matrix. The Cu-added HEA, NiCoFeCrCu 0.12 , shows excellent void swelling resistance and negligible radiation-induced hardening upon irradiation up to high radiation doses (i.e., higher than 100 dpa). The void swelling resistance of the alloy is measured to be significantly better than NiCoFeCr CSA and austenitic stainless steels. Density functional theory simulations predict lower vacancy and interstitial formation energies at the coherent interfaces between Cu-rich nanoprecipitates and the HEA matrix. The alloy maintained a high sink strength achieved via nanoprecipitates and the coherent interface with the matrix at a high radiation dose (~50 dpa). From our experiments and simulations, the effective recombination of radiation-produced vacancies and interstitials at the coherent interfaces of the nanoprecipitates is suggested to be the critical mechanism responsible for the radiation tolerance of the alloy. Furthermore, the materials design strategy based on incorporating a high density of interfaces can be applied to high-entropy alloy systems to improve their radiation tolerance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The carbon challenge: Design, synthesis, and chemisorption behavior of solid sorbents in direct air capture of carbon dioxide

Direct air capture (DAC) of CO 2 is a promising solution for reducing the carbon footprint through "negative emission" technology. However, the low CO 2 concentration (~400 ppm) and the dynamic nature of DAC processes present challenges in designing effective sorbent systems. Recent advancements in material design and structural engineering have led to the development of high-performance solid sorbents, offering a more stable, safe, and energy-efficient alternative to traditional liquid CO 2 capture methods. This review highlights progress in solid sorbent-based DAC, focusing on amine-modified materials, hydrogen-bonded frameworks, and ionic liquid-engineered scaffolds. The discussion covers design principles, synthesis methodologies, and their impact on CO 2 chemisorption, comparing the advantages and limitations of each approach. Characterization techniques, especially operando methods and computational tools, are reviewed to understand sorbent behavior during CO 2 integration and release. The reaction pathways and interaction mechanisms of these sorbents with CO 2 are analyzed to guide future design. Additionally, the CO 2 chemisorption behaviors, including capacity, sorption kinetics, recyclability, and durability in the presence of gaseous impurities and under humid conditions will be evaluated and compared. Further, the review offers unique insights into the physical properties, chemical structures, and surface engineering effects of these sorbents, based on comprehensive characterization and evaluation techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗