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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Wide Band Gap Chalcogenide Semiconductors

Wide band gap semiconductors are essential for today’s electronic devices and energy applications because of their high optical transparency, controllable carrier concentration, and tunable electrical conductivity. The most intensively investigated wide band gap semiconductors are transparent conductive oxides (TCOs), such as tin-doped indium oxide (ITO) and amorphous In–Ga–Zn–O (IGZO), used in displays and solar cells, carbides (e.g., SiC) and nitrides (e.g., GaN) used in power electronics, and emerging halides (e.g., γ-CuI) and 2D electronic materials (e.g., graphene) used in various optoelectronic devices. Compared to these prominent materials families, chalcogen-based (Ch = S, Se, Te) wide band gap semiconductors are less heavily investigated but stand out because of their propensity for p-type doping, high mobilities, high valence band positions (i.e., low ionization potentials), and broad applications in electronic devices such as CdTe solar cells. This manuscript provides a review of wide band gap chalcogenide semiconductors. First, we outline general materials design parameters of high performing transparent semiconductors, as well as the theoretical and experimental underpinnings of the corresponding research methods. We proceed to summarize progress in wide band gap (EG > 2 eV) chalcogenide materials—namely, II–VI MCh binaries, CuMCh 2 chalcopyrites, Cu 3 MCh 4 sulvanites, mixed-anion layered CuMCh(O,F), and 2D materials—and discuss computational predictions of potential new candidates in this family, highlighting their optical and electrical properties. Then, we finally review applications—for example, photovoltaic and photoelectrochemical solar cells, transistors, and light emitting diodes—that employ wide band gap chalcogenides as either an active or passive layer. Overall, by examining, categorizing, and discussing prospective directions in wide band gap chalcogenides, this Review aims to inspire continued research on this emerging class of transparent semiconductors and thereby enable future innovations for optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Transient learning degrees of freedom for introducing function in materials

Significance Many protocols used in material design and training have a common theme: they introduce new degrees of freedom, often by relaxing away existing constraints, and then evolve these degrees of freedom based on a rule that leads the material to a desired state at which point these new degrees of freedom are frozen out. By creating a unifying framework for these protocols, we can now understand that some protocols work better than others because the choice of new degrees of freedom matters. For instance, introducing particle sizes as degrees of freedom to the minimization of a jammed particle packing can lead to a highly stable state, whereas particle stiffnesses do not have nearly the same impact.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Challenges and strategies for probing the composite interface of PEM electrolyzers and fuel cells using operando AP-XPS

Left: cross-section schematic of a membrane electrode assembly, the working electrode changing state with applied potential. Center: the operando cell design that enables snapshot data acquisition during trajectory movement. Right: resulting spectra. Understanding the surface chemistry of electrocatalyst systems under operando conditions is central to revealing the electrocatalytic cell's working mechanisms. Determination of these catalytic processes on a molecular scale and the involved components is fundamental to streamlining material design for energy conversion and storage applications. X-ray photoelectron spectroscopy (XPS) is an established technique used to study the chemical and electronic states of materials. While the surface sensitivity of XPS is typically high, use of tender X-ray energies and technical advancements have allowed for the direct probing of solid–vapor and solid–liquid interfaces. However, protocols and documentation of experimental considerations for operando XPS probing of working electrolyzers and fuel cells remain scarce. Herein, we report an approach for the study of working polymer electrolyte membrane (PEM) electrolysis cells using ambient pressure X-ray photoelectron spectroscopy (AP-XPS). This approach directly probes the composite electrode surface on the membrane electrode assembly (MEA) in 100% relative humidity to establish a meaningful liquid layer for electrocatalysis. We carry out a systematic investigation from the cell constituent components to a fully assembled working operando electrolytic system and establish a method for AP-XPS study of the complex composite MEA, providing recommendations for data acquisition and component analysis.

Hamlyn, Rebecca↗
NASA NTRS1985

Dendritic web-type solar cell mini-modules

Twenty-five minimodules composed of dendritic web solar cells with nominal glass size of 12 by 40 cm were provided for study. The modules were identical with respect to design, materials, and manufacturing and assembly processes to full scale modules. The modules were also electrically functional. These minimodules were fabricated to provide test vehicle for environmental testing and to assess reliability of process and design procedures. The module design and performance are outlined.

Campbell, R. B.↗
NASA NTRS1990

Composite materials for space applications

The objectives of the program were to: generate mechanical, thermal, and physical property test data for as-fabricated advanced materials; design and fabricate an accelerated thermal cycling chamber; and determine the effect of thermal cycling on thermomechanical properties and dimensional stability of composites. In the current program, extensive mechanical and thermophysical property tests of various organic matrix, metal matrix, glass matrix, and carbon-carbon composites were conducted, and a reliable database was constructed for spacecraft material selection. Material property results for the majority of the as-fabricated composites were consistent with the predicted values, providing a measure of consolidation integrity attained during fabrication. To determine the effect of thermal cycling on mechanical properties, microcracking, and thermal expansion behavior, approximately 500 composite specimens were exposed to 10,000 cycles between -150 and +150 F. These specimens were placed in a large (18 cu ft work space) thermal cycling chamber that was specially designed and fabricated to simulate one year low earth orbital (LEO) thermal cycling in 20 days. With this rate of thermal cycling, this is the largest thermal cycling unit in the country. Material property measurements of the thermal cycled organic matrix composite laminate specimens exhibited less than 24 percent decrease in strength, whereas, the remaining materials exhibited less than 8 percent decrease in strength. The thermal expansion response of each of the thermal cycled specimens revealed significant reduction in hysteresis and residual strain, and the average CTE values were close to the predicted values.

Rawal, Suraj P.↗
NASA NTRS2017

Design Guide for Aerodynamics Testing of Earth and Planetary Entry Vehicles in a Ballistic Range

The purpose of this manual is to aid in the design of an aerodynamics test of an earth or planetary entry capsule in a ballistic range. In this manual, much use is made of the results and experience gained in 50 years of ballistic range aerodynamics testing at the NASA Ames Research Center, and in particular, that gained in the last 27 years, while the author was working at NASA Ames. The topics treated herein include: Data to be obtained; flight data needed to design test; Reynolds number and dynamic similarity of flight trajectory and ballistic range test; capabilities of various ballistic ranges; Calculations of swerves due to average and oscillating lift and of drag-induced velocity decreases; Model and sabot design; materials, weights and stresses; Sabot separation; Launches at angle of attack and slapping with paper to produce pitch/yaw oscillations.

Test Design↗
DOE OSTI2025

Decoding the Effect of Anion Identity on the Solubility of N -(2-(2-Methoxyethoxy)ethyl)phenothiazine (MEEPT)

Variations in the solubility of redox-active organic molecules (ROM) of interest for nonaqueous redox flow batteries (RFB), especially as the ROM state-of-charge changes during charge-discharge cycling, present significant molecular design challenges. The situation is further complicated as ROM solubility can be regulated by the choice of electrolyte salt and solvent that together with the ROM comprise the catholyte or anolyte (redox electrolyte) formulation, presenting materials design challenges. The ROM N-(2-(2-methoxyethoxy)ethyl)phenothiazine (MEEPT) is a viscous liquid at room temperature and is miscible in several organic solvents, including acetonitrile and propylene carbonate. The MEEPT radical cation (MEEPT +· ) paired with tetrafluoroborate (BF 4 - ) in acetonitrile presents a 0.5 M solubility, a dramatic decrease when compared to the viscous liquid of neutral MEEPT. Here, in this study, we present a joint experimental, regression modeling, and molecular dynamics (MD) simulations investigation to explore MEEPT-X (where X represents the counteranion) salt solubility variability as a function of concentration and counteranion chemistry in acetonitrile. We find a strong dependence of the salt solubility on the counteranion and relate these findings to explicit intermolecular interactions between MEEPT +· and the counteranion in the electrolyte solution.

Perera, Anton S. [Univ. of Kentucky, Lexington, KY↗
DOE OSTI2023

Microscale Imaging of Thermal Conductivity Suppression at Grain Boundaries

Abstract Grain‐boundary engineering is an effective strategy to tune the thermal conductivity of materials, leading to improved performance in thermoelectric, thermal‐barrier coatings, and thermal management applications. Despite the central importance to thermal transport, a clear understanding of how grain boundaries modulate the microscale heat flow is missing, owing to the scarcity of local investigations. Here, thermal imaging of individual grain boundaries is demonstrated in thermoelectric SnTe via spatially resolved frequency‐domain thermoreflectance. Measurements with microscale resolution reveal local suppressions in thermal conductivity at grain boundaries. Also, the grain‐boundary thermal resistance – extracted by employing a Gibbs excess approach – is found to be correlated with the grain‐boundary misorientation angle. Extracting thermal properties, including thermal boundary resistances, from microscale imaging can provide comprehensive understanding of how microstructure affects heat transport, crucially impacting the materials design of high‐performance thermal‐management and energy‐conversion devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworks

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an end-to-end machine learning model that automatically generates descriptors that capture a complex representation of a material’s structure and chemistry. This approach builds on computational topology techniques (namely, persistent homology) and word embeddings from natural language processing. It automatically encapsulates geometric and chemical information directly from the material system. We demonstrate our approach on multiple nanoporous metal–organic framework datasets by predicting methane and carbon dioxide adsorption across different conditions. Our results show considerable improvement in both accuracy and transferability across targets compared to models constructed from the commonly-used, manually-curated features, consistently achieving an average 25–30% decrease in root-mean-squared-deviation and an average increase of 40–50% in R 2 scores. A key advantage of our approach is interpretability: Our model identifies the pores that correlate best to adsorption at different pressures, which contributes to understanding atomic-level structure–property relationships for materials design.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Effective theory of superconductivity in strongly coupled amorphous materials

A theory of phonon-mediated superconductivity in strong-coupling amorphous materials is developed based on an effective description of structural disorder and its effect on the vibrational spectrum. The theory accounts for the diffusivelike transport of vibrational excitations due to disorder-induced scattering within the Eliashberg theory of strong-coupling superconductivity. The theory provides a good analytical description of the Eliashberg function $α^2F(ω)$ in comparison with experiments and allows one to disentangle the effects of transverse and longitudinal excitations on the Eliashberg function. In particular, it shows that the transverse excitations play a crucial role in driving an increase or excess in the Eliashberg function at low energy, which is related to the boson peak phenomenon in vibrational spectra of glasses. This low-energy excess, on the one hand, drives an enhancement of the electron-phonon coupling but at the same time reduces the characteristic energy scale $ω_{\text{log}}$ in the Allen-Dynes formula. As a consequence, the nonmonotonicity of $T_c$ as a function of alloying (disorder) in Pb-based systems can be rationalized. Further, the case of Al-based systems, where disorder increases $T_c$ from the start, is also analyzed. General material-design principles for enhancing $T_c$ in amorphous superconductors are presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

MST-8 Colloquium: The Effect of Microstructure on the Spall Strength and Damage of 1045 Steel [Slides]

Three different microstructures of the same steel alloy were investigated to study the influence of microstructure on spall strength and damage. Microstructure influences spall behavior within the explored dynamic regime. Second phase morphology, interphase interface characteristics, and grain boundary character shown to influence spall behavior. Continued understanding of microstructure’s influence on spall and damage needed for targeted material design.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Examination of design options for 35 Ah ambient temperature Li-TiS sub 2 cells

The Jet Propulsion Laboratory is actively engaged in the development of ambient temperature rechargable lithium cells for future NASA geosynchronous Earth orbit (GEO) missions. To achieve these ambitious goals, Li-TiS2, Li-MoS3, and Li-V6O13 systems were examined in detail. Among these three, the Li-TiS2 system has shown the longest life cycle and highest rate capability. Experimental Li-TiS2 batteries (10.5 V, 0.4 Ah) developed in-house have completed eight simulated and accelerated GEO seasons successfully. Inview of the encouraging results, the design options were examined for a scaled-up Li-TiS2 cell. It is hoped that the results of these studies will provide guidelines for prioritizing the research efforts and guiding the selection of optimized materials. Designs for 35 Ah Li-TiS2 cell were examined because present day geosynchronous satellites are powered by batteries of 35 Ah capacity. A computer program was developed to evaluate the influence of various design parameters on the specific energy and the rate capability of the cells.

Shen, D. H.↗
DOE OSTI2021

Domain knowledge-informed, process-mapping AI graph for designing Fe-based alloys

<span style="font-family: Calibri, sans-serif; font-size: 12pt;">Continuous improvement in efficiency of a power plant relies on designing materials for use at increasingly higher temperature and/or pressure, for 100,000s hours of operation. Due to complexity, non-linearity and high-dimensionality of the problem, traditional Machine Learning (ML) approaches require unreasonably large datasets for the data-driven model development. Science-based material and process engineering complements hard data with, sometimes soft and intuitive, empirical domain knowledge. Artificial Intelligence (AI) was used in this study to incorporate such knowledge into computational graph architecture (process-mimicking artificial neuron design, causal layer and graph structures, ensemble modeling of latent states) and learning procedures (variable transformation, fuzzy physics pre-training and freezing of deep layers, virtual microstructure representation, and adversarial multi-objective optimization). The first alloys design pathways suggested by the AI tool (pyroMind) passed a preliminary engineering review on soundness and transparency.</span>

Romanov, Vyacheslav↗
NASA NTRS1994

Probability techniques for reliability analysis of composite materials

Traditional design approaches for composite materials have employed deterministic criteria for failure analysis. New approaches are required to predict the reliability of composite structures since strengths and stresses may be random variables. This report will examine and compare methods used to evaluate the reliability of composite laminae. The two types of methods that will be evaluated are fast probability integration (FPI) methods and Monte Carlo methods. In these methods, reliability is formulated as the probability that an explicit function of random variables is less than a given constant. Using failure criteria developed for composite materials, a function of design variables can be generated which defines a 'failure surface' in probability space. A number of methods are available to evaluate the integration over the probability space bounded by this surface; this integration delivers the required reliability. The methods which will be evaluated are: the first order, second moment FPI methods; second order, second moment FPI methods; the simple Monte Carlo; and an advanced Monte Carlo technique which utilizes importance sampling. The methods are compared for accuracy, efficiency, and for the conservativism of the reliability estimation. The methodology involved in determining the sensitivity of the reliability estimate to the design variables (strength distributions) and importance factors is also presented.

Wetherhold, Robert C.↗
DOE OSTI2020

Tunable, room-temperature multiferroic Fe-BaTiO 3 vertically aligned nanocomposites with perpendicular magnetic anisotropy

Room-temperature ferromagnetic materials with perpendicular magnetic anisotropy are widely sought after for spintronics, magnetic data storage devices, and stochastic computing. To address this need, a new Fe-BaTiO 3 vertically aligned nanocomposite (VAN) has been fabricated—combining both the strong room-temperature ferromagnetic properties of Fe nanopillars and the strong room-temperature ferroelectric properties of the BaTiO 3 matrix. Furthermore, the Fe-BaTiO 3 VAN allows for highly anisotropic magnetic properties with tunable magnetization and coercivity. Additionally, to demonstrate the multiferroic properties of the Fe-BaTiO 3 system, the new metal-oxide hybrid material system has been incorporated in a multilayer stack. Overall, this new multiferroic VAN system possesses great potential in magnetic anisotropy and property tuning and demonstrates a new material family of oxide-metal hybrid systems for room-temperature multiferroic material designs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials

SOEC is a promising H 2 generation technology for mitigating climate change. Novel material design and optimization strategies, such as oxygen vacancy chemistries, can enhance SOEC efficiency. In this study, Monte Carlo-ReaxFF and eReaxFF simulations were used to study oxygen vacancies (O v ) and electron migration in BZY20 solid oxide material. Our results shows that O v migrate towards the surface, increasing surface O v concentration by 10%. Yttrium restricts electron mobility and functions as an electron trapping site, while Zr accelerates electron mobility and migration. These insights could improve solid-state electrolytes’ electrochemical performance in renewable energy applications.

13 HYDRO ENERGY↗
DOE OSTI2026

Recyclable Materials for Resource Constrained Environments

In-space manufacturing exhibits severe limitations in resources as astronauts are only afforded with the materials that are brought on-board the space craft. Consequently, the use of recyclable and re-usable materials is paramount. Researchers at NLR leverage their expertise in polymer and recycling chemistry to develop material systems capable of high performance applications with intentional consideration on multi-life use through chemical recycling, mechanical recycling, bio-degradation, and thermoforming. Disclosed within this poster presentation are highlighted projects that illustrate several recyclable by design material systems that have been developed.

09 BIOMASS FUELS↗
NASA NTRS1999

Engineering of Novel Biocolloid Suspensions

Colloidal suspensions are materials with a variety of uses from cleaners and lubricants to food, cosmetics, and coatings. In addition, they can be used as a tool for testing the fundamental tenets of statistical physics. Colloidal suspensions can be synthesized from a wide variety of materials, and in the form of monodisperse particles, which can self-assemble into highly ordered colloidal crystal structures. As such they can also be used as templates for the construction of highly ordered materials. Materials design of colloids has, to date, relied on entropic self-assembly, where crystals form as result of lower free energy due to a transition to order. Here, our goal is to develop a completely new method for materials fabrication using colloidal precursors, in which the self-assembly of the ordered colloidal structures is driven by a highly controllable, attractive interaction. This will greatly increase the range of potential structures that can be fabricated with colloidal particles. In this work, we demonstrate that colloidal suspensions can be crosslinked through highly specific biological crosslinking reactions. In particular, the molecules we use are protein-carbohydrate interactions derived from the immune system. This different driving force for self-assembly will yield different and novel suspensions structures. Because the biological interactions are heterotypic (A binding to B), this chemical system can be used to make binary alloys in which the two colloid subpopulations vary in some property - size, density, volume fraction, magnetic susceptibility, etc. An additional feature of these molecules which is unique - even within the realm of biological recognition - is that the molecules bind reversibly on reasonable time-scales, which will enable the suspension to sample different configurations, and allow us to manipulate and measure the size of the suspension dynamically. Because of the wide variety of structures that can be made from these novel colloids, and because the suspension structure can be altered dynamically, we believe this biocolloid system will yield a novel set of materials with many technological applications, including sensors (both biological and non-biological), optical filters and separation media.

Hammer, D. A.↗