Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Material”

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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Fluorescence observations of LDEF exposed materials as an indicator of induced material reactions

Observations and measurements of induced changes in the fluorescent emission of materials exposed to the space environment on the Long Duration Exposure Facility (LDEF) have revealed systematic patterns of material-dependent behavior. These results have been supplemented by inspection of similar materials exposed on previous Space Shuttle Missions and in laboratory testing. The space environmental factors affecting the fluorescence of exposed materials have been found to include (but are not necessarily limited to) solar ultraviolet (UV) radiation, atomic oxygen (AO), thermal vacuum exposure, and synergistic combinations of these factors. Observed changes in material fluorescent behavior include stimulation, quenching, and spectral band shifts of emission. For example, the intrinsic yellow fluorescence of zinc oxide pigmented thermal control coatings undergoes quenching as a result of exposure, while coloration is stimulated in the fluorescent emission of several polyurethane coating materials. The changes in fluorescent behavior of these materials are shown to be a revealing indicator of induced material reactions as a result of space environmental exposure.

Linton, Roger C.↗
NASA NTRS1994

Application of materials database (MAT.DB.) to materials education

Finding the right material for the job is an important aspect of engineering. Sometimes the choice is as fundamental as selecting between steel and aluminum. Other times, the choice may be between different compositions in an alloy. Discovering and compiling materials data is a demanding task, but it leads to accurate models for analysis and successful materials application. Mat. DB. is a database management system designed for maintaining information on the properties and processing of engineered materials, including metals, plastics, composites, and ceramics. It was developed by the Center for Materials Data of American Society for Metals (ASM) International. The ASM Center for Materials Data collects and reviews material property data for publication in books, reports, and electronic database. Mat. DB was developed to aid the data management and material applications.

Liu, Ping↗
DOE OSTI2015

Calibrating Nonlinear Soil Material Properties for Seismic Analysis Using Soil Material Properties Intended for Linear Analysis

Seismic analysis of nuclear structures is routinely performed using guidance provided in “Seismic Analysis of Safety-Related Nuclear Structures and Commentary (ASCE 4, 1998).” This document, which is currently under revision, provides detailed guidance on linear seismic soil-structure-interaction (SSI) analysis of nuclear structures. To accommodate the linear analysis, soil material properties are typically developed as shear modulus and damping ratio versus cyclic shear strain amplitude. A new Appendix in ASCE 4-2014 (draft) is being added to provide guidance for nonlinear time domain SSI analysis. To accommodate the nonlinear analysis, a more appropriate form of the soil material properties includes shear stress and energy absorbed per cycle versus shear strain. Ideally, nonlinear soil model material properties would be established with soil testing appropriate for the nonlinear constitutive model being used. However, much of the soil testing done for SSI analysis is performed for use with linear analysis techniques. Consequently, a method is described in this paper that uses soil test data intended for linear analysis to develop nonlinear soil material properties. To produce nonlinear material properties that are equivalent to the linear material properties, the linear and nonlinear model hysteresis loops are considered. For equivalent material properties, the shear stress at peak shear strain and energy absorbed per cycle should match when comparing the linear and nonlinear model hysteresis loops. Consequently, nonlinear material properties are selected based on these criteria.

nonlinear↗
DOE OSTI2021

Corrosion resistive materials, systems, and methods of forming and using the materials and systems

A method to reduce corrosion rates of materials at high temperatures may include heating a mixture and applying the heated mixture to a material to be rendered thermodynamically noble. The mixture may include carbon monoxide and carbon dioxide and the material rendered thermodynamically noble may include copper or other material having similar physical properties. The copper or other similar material may be applied to a structural material and provide a surface interfacing with the mixture of carbon monoxide and carbon dioxide to prevent corrosion of the structural material. In some cases, the structural material may form a heat exchanger defining passageways for a working fluid of a power system and/or may form other passageways of the power system. The copper may be applied to the passageways as a protective coating and then made thermodynamically noble at high temperatures after interactions with the mixture of carbon monoxide and carbon dioxide.

Anderson, Mark↗
DOE OSTI2023

Solid-state crystallization of metal organic frameworks within mesoporous materials methods and hybrid materials thereof

A method, comprising i) contacting an aqueous solution of an organic ligand salt of the formula A X (L −X ) with a mesoporous material (MPM) to form an impregnated mesoporous salt material of the formula A X (L −X )/MPM, ii) treating the impregnated mesoporous salt material with an aqueous acidic solution to form an impregnated mesoporous acid material of the formula H X (L −X )/MPM, iii) contacting an aqueous solution of a metal precursor of the formula M +y (B)y with the impregnated mesoporous acid material to form an impregnated mesoporous metal organic framework precursor of the formula [M +y (B) y ][H x (L −x )]/MPM, and iv) at least one of 1) heating the impregnated mesoporous metal organic framework precursor in the absence of a solvent or 2) exposing the impregnated mesoporous metal organic framework precursor to a volatile vapor in the absence of a solvent such that the heating or the exposing forms a hybrid material of the formula (M +y L −x )/MPM, wherein the hybrid material comprises a nano-crystalline metal organic framework (MOF) embedded within the mesoporous material.

Minguez, Ignacio Luz↗
DOE OSTI2020

Comparative Studies of Optoelectrical Properties of Prominent PV Materials: Halide Perovskite, CdTe, and GaAs

We compare three representative high performance PV materials: halide perovskite MAPbI3, CdTe, and GaAs, in terms of photoluminescence (PL) efficiency, PL lineshape, carrier diffusion, and surface recombination and passivation, over multiple orders of photo-excitation density or carrier density appropriate for different applications. An analytic model is used to describe the excitation density dependence of PL intensity and extract the internal PL efficiency and multiple pertinent recombination parameters. A PL imaging technique is used to obtain carrier diffusion length without using a PL quencher, thus, free of unintended influence beyond pure diffusion. Our results show that perovskite samples tend to exhibit lower Shockley-Read-Hall (SRH) recombination rate in both bulk and surface, thus higher PL efficiency than the inorganic counterparts, particularly under low excitation density, even with no or preliminary surface passivation. PL lineshape and diffusion analysis indicate that there is considerable structural disordering in the perovskite materials, and thus photo-generated carriers are not in global thermal equilibrium, which in turn suppresses the nonradiative recombination. This study suggests that relatively low point-defect density, less detrimental surface recombination, and moderate structural disordering contribute to the high PV efficiency in the perovskite. This comparative photovoltaics study provides more insights into the fundamental material science and the search for optimal device designs by learning from different technologies.

14 SOLAR ENERGY↗
DOE OSTI2022

Conservative remapping of material-dependent fields between possibly misaligned material regions

In this work, we propose an interpolation or remapping algorithm of material-dependent fields on polyhedral meshes where any source or target cell contains only one material. It is conservative and it preserves sharp material boundaries on the target mesh, even if the source and target regions delineating the same material are slightly misaligned. If those material regions are aligned, then the algorithm is also linearity-preserving and bounds-preserving. For a given material, it consists of a conservative field reconstruction on a target mesh part from a source mesh part associated with that material, followed by a repair step in case of misaligned boundaries. No assumption is made regarding the topology of the input meshes

36 MATERIALS SCIENCE↗
DOE OSTI2019

Density functional theory study of the point defect energetics in y- LiAlO2, Li2ZrO3 and Li2TiO3 materials

The defect energetics in y-LiAlO2, Li2 TiO3, and Li2ZrO3 materials used in tritium-producing burnable absorber rods and fusion solid breeder applications was investigated using density functional theory calculations. A comprehensive analysis of the charged defects was performed for cation and anion vacancies, interstitials, antisite defects, and 3H interstitial and substitutional defects to understand the defect structures at different charge states and their stability as a function of the electron chemical potential across the electronic band gap of crystals at operating temperature and oxygen partial pressure conditions. Through investigation of the local bonding configurations and projected electronic density of states of the 3H related charged defects, including 3H interstitial (3Hint), 3Hint bound with an oxygen interstitial, and substitutional 3H defects on the Li, O, and M (M¼ Al, Ti, and Zr) sites (3HLi, 3HO, and 3HM), the 3H states of these defects were distinguished, i.e. triton (3Hþ), neutral 3H (3H0), and tritide (3H-). The two stable 3H related defects under the Li2O-LiOH rich condition at T ¼ 1000 K, between P(O2) ¼ 10^-5 and 10^-25 atm were found to be 3H interstitial (3Hint) with charge of þ1 and neutral 3HLi (substitutional 3H on the Li site) in g-LiAlO2, Li2ZrO3, and Li2TiO3 materials. For Li2TiO3, the stability of the 3HO with charge of þ1 and 3HM with charge of 3 becomes comparable to that of 3Hint atm at P(O2) ¼ 1025 atm. Overall, our results indicate the energy cost to form the stable 3H defect species (3Hint with charge of þ1 and neutral 3HLi) in g-LiAlO2 material are higher than those of Li2TiO3 and Li2ZrO3 materials at T ¼ 1000 K, between P(O2) ¼ 10^-5 and 10^-25 atm. Interactions between the point defects and the 3H species as a function of the electron chemical potential across the band gap of the materials were also examined. All the three materials exhibit strong interactions between the 3Hint and the O vacancy, Li vacancy, and O interstitial defects with the strongest interactions found in the case of y-LiAlO2 phase, indicating a higher tendency to trap 3H at such point defects in y-LiAlO2.

Charged defect analysis, Tritium-producing burnabl↗
DOE OSTI2025

Materials Graph Library (MatGL), an open-source graph deep learning library for materials science and chemistry

Graph deep learning models, which incorporate a natural inductive bias for atomic structures, are of immense interest in materials science and chemistry. Here, we introduce the Materials Graph Library (MatGL), an open-source graph deep learning library for materials science and chemistry. Built on top of the popular Deep Graph Library (DGL) and Python Materials Genomics (Pymatgen) packages, MatGL is designed to be an extensible “batteries-included” library for developing advanced model architectures for materials property predictions and interatomic potentials. At present, MatGL has efficient implementations for both invariant and equivariant graph deep learning models, including the Materials 3-body Graph Network (M3GNet), MatErials Graph Network (MEGNet), Crystal Hamiltonian Graph Network (CHGNet), TensorNet and SO3Net architectures. MatGL also provides several pre-trained foundation potentials (FPs) with coverage of the entire periodic table, and property prediction models for out-of-box usage, benchmarking and fine-tuning. Finally, MatGL integrates with PyTorch Lightning to enable efficient model training.

chemistry↗
DOE OSTI2024

Materials Characterization, Prediction, and Control Project: Summary Report on Material Characterization, Part 1

The Pacific Northwest National Laboratory (PNNL) undertook the Materials Characterization, Prediction, and Control (MCPC) Laboratory Directed Research and Development Project to advance understanding of nuclear material processing and enable multifold acceleration in the development and qualification of new material systems in national security and advanced energy applications (Smith 2021). The MCPC Project executed research across three scientific vertices—material characterization, predictive modeling, and data analytics—with extensive support by a data curation and management team. The central technical objective in the MCPC Project was to improve the prediction and characterization of the process-structure-property relationships within the microstructurally refined region of stainless-steel samples prepared utilizing friction stir processing (FSP). Application of the FSP technique is well established at PNNL within the Solid Phase Processing capability through many years of investment across a range of materials and applications (PNNL 2024). Three distinct rounds of FSP experiments were performed by the experimental team, producing replicate samples utilizing across different nominal processing conditions (Condition IDs) listed in Table 1. The starting material on which FSP was applied was commercially available unprocessed stainless-steel type 316L material. Chosen processing conditions were very diverse, and some were intentionally chosen to produce defects. Several samples experienced tool breakage during experimentation, so a full set of three replicates was not produced for every nominal processing condition.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The Zintl phases A In 2 As 2 (A = Ca, Sr, Ba): new topological insulators and thermoelectric material candidates

Recently, there has been a lot of interest in topological insulators (TIs), being electronic materials, which are insulating in their bulk but with the gapless exotic metallic state on their surface. The surface states observed in such materials behave as a perfect conductor thereby making them more suited for several cutting-edge technological applications such as spintronic devices. Here, we report the synthesis and structural characterization of the Zintl phases AIn 2 As 2 (A = Ca, Sr, Ba), which could become a new class of TIs. Crystal structure elucidation by single-crystal X-ray diffraction reveals that CaIn 2 As 2 and SrIn 2 As 2 are isostructural and crystallize in the EuIn 2 P 2 structure type (space group P6 3 /mmc, no. 194, Z = 2) with unit cell parameters a = 4.1482(6) Å, c = 17.726(4) Å; and a = 4.2222(6) Å, c = 18.110(3) Å, respectively. Their hexagonal structure is made up of alternating [In 2 As 2 ] 2– layers separated by slabs of A 2+ cations. BaIn 2 As 2 on the other hand crystallizes in the monoclinic EuGa 2 P 2 structure type (space group P2/m, no. 10, Z = 4) with unit cell parameters a = 10.2746(11) Å, b = 4.3005(5) Å, c = 13.3317(14) Å and β = 95.569(2)°. This structure is also layered, and it is made up of different type of polyanionic [In 2 As 2 ] 2– units and Ba 2+ cations. The valence electron count for all three compounds adheres to the Zintl-Klemm formalism, and all elements achieve closed-shell electronic configurations. Bulk electronic structure calculations indicate the opening of a bandgap E g ~ 0.03 eV (CaIn 2 As 2 and Sr 2 In 2 As 2 ), and E g ~0.21 eV (BaIn 2 As 2 ) in the absence of strain and spin–orbit coupling (SOC). Furthermore, these results argue in favor of the realization of a nontrivial topological insulator state under the influence of tensile strain and SOC. Preliminary transport properties on BaIn 2 As 2 are suggestive of a degenerate p-type semiconductor—a behavior which is sought after in thermoelectric (TE) materials. Since both TIs and excellent TE materials are known to favor the same material properties such as narrow bandgap, heavy elements, and strong SOC, these three Zintl phases are also projected as candidates TE materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Material Selection and Corrosion Studies of Candidate Bearing Materials for Use in Molten Chloride Salt

Molten chloride salts are being given strong consideration for use in heat transfer and storage in concentrating solar power (CSP) systems as well as in some nuclear reactor applications. Containment of the molten salt, particularly at the highest temperatures, is a major material concern and has received considerable study. Another material issue is the pumps that will be required to move the molten salt along with the bearing materials that will be required to have sufficient corrosion resistance as well as wear resistance in the high temperature salt. A pair of coordinated studies in our laboratory has addressed the corrosion, and the wear issues of candidate bearing materials including the selection of candidate materials as well as their performance in a molten sodium chloride-potassium chloride-magnesium chloride salt environment. This work addresses the selection of candidate materials and their chemical compatibility with the molten salt. The studies have identified material pairs that have suitable properties for use as bearings that would be immersed in molten chloride salt.

14 SOLAR ENERGY↗
DOE OSTI2023

Metal–Carbodithioate-Based 3D Semiconducting Metal–Organic Framework: Porous Optoelectronic Material for Energy Conversion

Solar energy conversion requires the working compositions to generate photoinduced charges with high potential and the ability to deliver charges to the catalytic sites and/or external electrode. These two properties are typically at odds with each other and call for new molecular materials with sufficient conjugation to improve charge conductivity but not as much conjugation as to overly compromise the optical band gap. In this work, we developed a semiconducting metal-organic framework (MOF) prepared explicitly through metal-carbodithioate"(-CS 2 ) n M" linkage chemistry, entailing augmented metal-linker electronic communication. The stronger ligand field and higher covalent character of metal-carbodithioate linkages-when combined with spirofluorene-derived organic struts and nickel-(II) ion-based nodes-provided a stable, semiconducting 3D-porous MOF, Spiro-CS 2 Ni. This MOF lacks long-range ordering and is defined by a flexible structure with non-aggregated building units, as suggested by reverse Monte Carlo simulations of the pair distribution function obtained from total scattering experiments. The solvent-removed "closed pore"material recorded a Brunauer-Emmett-Teller area of similar to 400m 2 /g, where the "open pore" form possesses90 wt % solvent-accessible porosity. Electrochemical measurements suggest that Spiro-CS 2 Ni possesses a band gap of 1.57 eV(sigma = 10 -7 S/cm at -1.3 V bias potential),which can be further improved by manipulating the d-electron configuration through an axial coordination (ligand/substrate), the latter of which indicates usefulness as an electrocatalyst and/or a photoelectrocatalyst(upon substrate binding). Transient-absorption spectroscopy reveals a long-lived photo-generated charge-transfer state (τ CR = 6.5 mu s) capable of chemical transformation under a biased voltage. Spiro-CS 2 Ni can endure a compelling range of pH(1-12 for weeks) and hours of electrochemical and photoelectrochemical conditions in the presence of water and organic acids. We believe this work provides crucial design principles for low-density, porous,light-energy-conversion materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Combining Chemistry, Material Science, Inspiration from nature, and Serendipity to Develop Stimuli-responsive Polymeric Materials

Neither of us can remember people talking about stimuli-responsive polymers when we were students. Even though this was still in the last century, it was almost 70 years after Staudinger's seminal paper "uber Polymerisation"![1] By the time we entered graduate school in the early 1990 s, the first papers on polymer light emitting diodes appeared, while research on electrically conducting, nonlinear optical, and other "functional" polymers was already in full swing. Looking back, there were some stimuli-responsive materials that were around at the time, but it took the better part of the last 30 years until the field had developed into what we think is one of the most vibrant areas of polymer science. Before the potential usefulness of this class of materials was recognized, researchers were focused on developing polymeric materials that would not respond to external influences, and in fact maintain (in particular) their mechanical properties in a wide range of environments. This has led to the development of many environmentally robust polymers, which have come to impact basically every aspect of our daily life. Ironically, this long-sought stability now comes back to haunt us in the form of plastic pollution, but this is another story. The concept of materials that adapt their properties in response to changing environmental conditions might appear like a complete reversal with respect to the original goals of creating stable materials. However, eventually a) it was recognized that materials that respond to a specific stimulus in a predictable and useful manner would significantly broaden the potential usefulness of polymers, and b) the field of polymer science had developed to the point where the rational design, preparation, and characterization of such materials became possible. The expression 'stimuli-responsive polymer' had been first used in the 1980's, however its use really only gained popularity a few decades later. In the early days, terms such as environmentally-sensitive or environmentally-responsive polymers, stimuli-reversible or stimuli-sensitive polymers, or polymers with phase transitions have also been used.

Rowan, Stuart J.↗
DOE OSTI2017

Sensitivity of WallDYN material migration modeling to uncertainties in mixed-material surface binding energies

The WallDYN package has recently been applied to a number of tokamaks to self-consistently model the evolution of mixed-material plasma facing surfaces. A key component of the WallDYN model is the concentration-dependent surface sputtering rate, calculated using SDTRIM.SP. This modeled sputtering rate is strongly influenced by the surface binding energies (SBEs) of the constituent materials, which are well known for pure elements but often are poorly constrained for mixed-materials. This work examines the sensitivity of WallDYN surface evolution calculations to different models for mixed-material SBEs, focusing on the carbon/lithium/oxygen/deuterium system present in NSTX. A realistic plasma background is reconstructed from a high density, H-mode NSTX discharge, featuring an attached outer strike point with local density and temperature of 4 × 10 20 m -3 and 4 eV, respectively. It is found that various mixed-material SBE models lead to significant qualitative and quantitative changes in the surface evolution profile at the outer divertor, with the highest leverage parameter being the C-Li binding model. Uncertainties of order 50%, appearing on time scales relevant to tokamak experiments, highlight the importance of choosing an appropriate mixed-material sputtering representation when modeling the surface evolution of plasma facing components. Lastly, these results are generalized to other fusion-relevant materials with different ranges of SBEs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗