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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.

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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Adsorption Microcalorimetry of CO 2 in Confined Aminopolymers

Aminopolymers confined within mesoporous supports have shown promise as materials for direct capture of CO 2 from ambient air. In spite of this, relatively little is known about the energetics of CO2 binding in these materials, and the limited calorimetric studies published to date have focused on materials made using molecular aminosilanes rather than amine polymers. In this work, poly(ethylenimine) (PEI) is impregnated within mesoporous SBA-15, and the heats of CO 2 adsorption at 30 °C are investigated using a Tian-Calvet calorimeter with emphasis on the role of PEI loading and CO 2 pressure in the compositional region relevant to direct capture of CO 2 from ambient air. In parallel, CO 2 uptakes of these materials are measured using multiple complementary approaches, including both volumetric and gravimetric methods, and distinct changes in uptake as a function of CO 2 pressure and amine loading are observed. The CO 2 sorption behavior is directly linked to textural data describing the porosity and PEI distribution in the materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors

A high-performance p -type transparent conductor (TC) does not yet exist but could lead to advances in a wide range of optoelectronic applications and enable new architectures for, e.g., next-generation photovoltaic (PV) devices. High-throughput computational material screenings have been a promising approach to filter databases and identify new p -type TC candidates and some of these predictions have been experimentally validated. However, most of these predicted candidates do not have experimentally achieved properties on par with n -type TCs used in solar cells and therefore have not yet been used in commercial devices. Thus, there is still a significant divide between transforming predictions into results that are actually achievable in the laboratory and an even greater lag in scaling predicted materials into functional devices. In this perspective, we outline some of the major disconnects in this materials discovery process—from scaling computational predictions into synthesizable crystals and thin films in the laboratory to scaling laboratory-grown films into real-world solar devices—and share insights to inform future strategies for TC discovery and design. Published by the American Physical Society 2024

14 SOLAR ENERGY↗
DOE OSTI2022

In-situ microstructure observation of oxidized SiC layer in surrogate TRISO fuel particles under krypton ion irradiation

In accidental scenarios of high temperature gas-cooled reactors, both oxidation of and irradiation to the SiC layer in tri-structural-isotropic (TRISO) fuel particles can change the microstructure and integrity of the fuel elements. Here, in the present study, microstructure and defect evolution in the oxidized SiC layer of surrogate TRISO fuel particles under 1.2 MeV krypton ion irradiation was observed by in-situ transmission electron microscopy. The SiC layers oxidized in water vapor at 1200 °C were irradiated azt room temperature and 800 °C and at damage levels of 0.28–11.2 dpa, respectively. SiC and SiO 2 were found to still be in their crystal structures at the damage level of 11.2 dpa at 800 °C, while SiC was observed to have been amorphized at only 0.56 dpa irradiation at room temperature. The defect number density at 800 °C was an order of magnitude lower than that in the sample irradiated at room temperature. Also, crystalline SiO 2 had higher radiation resistance compared to SiC. A defect reaction rate theory was utilized to understand the fundamental defect evolution process and irradiation resistance difference.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

A concurrent irradiation-mechanics multiscale coupling model

The vast majority of our current knowledge regarding the basic mechanisms controlling irradiation effect on mechanical properties is based almost entirely on the results of post-irradiation experiments or theoretical models. However, the concurrent effects of irradiation, mechanical stress, and thermal damage on the failure phenomena of materials and components remain largely unexplored due to its internal multiscale-multiphysics coupling nature. Here, we present here a concurrent irradiation-mechanics multiscale coupling model. The concurrent evolutions of nanoscale irradiation defect clusters, microscale dislocation configurations, and mechanical responses are well captured based on coupling cluster dynamics, discrete dislocation dynamics, and the finite element methods using an effective time marching scheme. Model predictions of defect densities and size are in general agreement with experimental observations. Irradiation hardening is shown to take place also in samples undergoing concurrent irradiation-mechanical loading, similar to samples tested post-irradiation. However, the occurrence of plastic flow localization and dislocation channel formation is not accompanied with apparent yield drop (softening) under concurrent irradiation-mechanical loading conditions, which is different from the post-irradiation case.

42 ENGINEERING↗
DOE OSTI2012

Recent developments in high-temperature photonic crystals for energy conversion

After decades of intense studies focused on cryogenic and room temperature nanophotonics, scientific interest is furthermore growing in high-temperature nanophotonics aimed at solid-state energy conversion. These latest extensive research efforts are spurred by a renewed interest in high temperature thermal-to-electrical energy conversion schemes including thermophotovoltaics (TPV), solar–thermophotovoltaics, solar–thermal, and solar–thermochemical energy conversion systems. This field is profiting tremendously from the outstanding degree of control over the thermal emission properties that can be achieved with nanoscale photonic materials. The key to obtaining high efficiency in this class of high temperature energy conversion is the spectral and angular matching of the radiation properties of an emitter to those of an absorber. Together with the achievements in the field of high-performance narrow bandgap photovoltaic cells, the ability to tailor the radiation properties of thermal emitters and absorbers using nanophotonics facilitates a route to achieving the impressive efficiencies predicted by theoretical studies. In this review, we will discuss the possibilities of emission tailoring by nanophotonics in the light of high temperature thermal-to-electrical energy conversion applications, and give a brief introduction to the field of TPV. We will demonstrate how a class of large area 2D metallic photonic crystals can be designed and employed to efficiently control and tailor the spectral and angular emission properties, paving the way towards new and highly efficient thermophotovoltaic systems and enabling other energy conversion schemes based on high-performance high-temperature nanoscale photonic materials.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2017

Solvent-Free Self-Assembly to the Synthesis of Nitrogen-Doped Ordered Mesoporous Polymers for Highly Selective Capture and Conversion of CO 2

A solvent-free induced self-assembly technology for the synthesis of nitrogen-doped ordered mesoporous polymers (N-OMPs) is developed, which is realized by mixing polymer precursors with block copolymer templates, curing at 140–180 °C, and calcination to remove the templates. This synthetic strategy represents a significant advancement in the preparation of functional porous polymers through a fast and scalable yet environmentally friendly route, since no solvents or catalysts are used. The synthesized N-OMPs and their derived catalysts are found to exhibit competitive CO 2 capacities (0.67–0.91 mmol g -1 at 25 °C and 0.15 bar), extraordinary CO 2 /N 2 selectivities (98–205 at 25 °C), and excellent activities for catalyzing conversion of CO 2 into cyclic carbonate (conversion >95% at 100 °C and 1.2 MPa for 1.5 h). Finally, the solvent-free technology developed in this work can also be extended to the synthesis of N-OMP/SiO 2 nanocomposites, mesoporous SiO 2 , crystalline mesoporous TiO 2 , and TiPO, demonstrating its wide applicability in porous material synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Anomaly Detection in Materials Digital Twins with Multiscale ICME for Additive Manufacturing

Detecting anomaly in fatigue and fracture experimental materials science is an interesting yet challenging topic. The reasons are threefold. First, the anomalous microstructure feature that gives rise to structural failure is small, sometimes in the order of 10 -7 of the interrogated volume. This, in turn, results in a highly imbalanced classification problem in machine learning (ML). Second, the consequence is high, in the sense that the test specimen is destructed in such case. Third, the convolution between microstructure stochasticity and the small probability of void nucleation, growth, and coalescence makes failure and fracture a hard-to-predict and challenging problem in materials science due to its irreproducibility, even experimentally. In this paper, we developed a materials digital twin and applied anomaly detection methods to detect voids and anomaly in additive manufacturing (AM). The materials digital twin is driven by two integrated computational materials engineering (ICME) models, which are kinetic Monte Carlo (kMC) and crystal plasticity finite element method (CPFEM). In conclusion, we demonstrated that by using anomaly detection, it is possible to detect voids and other defects in materials digital twin, which paves way for future research in integrating materials digital twin with its physical counterpart.

ICME↗
DOE OSTI2021

Mitigation of J–V distortion in CdTe solar cells by Ga-doping of MgZnO emitter

Distortions in the current–voltage curves of CdTe-based thin-film solar cells with MgZnO emitter layers are not uncommon. Even when such distortions are very subtle with standard sunlight, they can be greatly accentuated by the removal of short-wavelength photons with optical filters, and the dark-curve turn-on voltage can be noticeably increased. The strong suggestion is that good J–V curves with full-spectrum light often rely on photogeneration of electrons from trap states in the MgZnO emitter. When the carrier concentration of the CdTe absorber is increased with external doping, there is a corresponding need for a larger MgZnO carrier concentration. Based on the assumption that the emitter carrier concentration needs to be comparable to that of the absorber, Ga-doping of the MgZnO was shown to very nearly eliminate the large filtered-light distortions and is arguably superior to MgZnO that relies on photogeneration. In addition, it was shown that photogeneration and recovery in MgZnO is relatively slow, so that without Ga-doping, the cell efficiency improves gradually for most of an hour in the light, and the turn-on voltage of the dark curve increases on a similar time scale when the light is removed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Interactions on External MOF Surfaces: Desorption of Water and Ethanol from CuBDC Nanosheets

The external surfaces of metal-organic framework (MOF) materials are difficult to experimentally isolate due to the high porosities of these materials. MOF surface surrogates in the form of copper benzenedicarboxylate (CuBDC) nanosheets were synthesized using a bottomup approach and the surface interactions of water and ethanol were investigated by temperature programmed desorption (TPD). A method of analysis of diffusion-influenced TPD was developed to measure the desorption properties of these porous materials. This approach also allows the extraction of diffusion coefficients from TPD data. The transmission Fourier transform infrared spectra, powder X-ray diffraction patterns and TPD data indicate that water desorbs from CuBDC nanosheets with activation energies of 44±2 kJ/mol at edge sites and 58 ± 1 kJ/mol at external surface and internal and pore sites. Ethanol desorbs with activation energies of 58 ± 1 kJ/mol at internal pore sites and 66 ± 0.4 kJ/mol at external surface sites. Co-adsorption of water and ethanol was also investigated. The presence of ethanol was found to inhibit the desorption of water that results in a water desorption process with an activation energy of 68 ± 0.7 kJ/mol.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of gamma irradiation on the structural and magnetic properties of Co–Zn spinel ferrite nanoparticles

Highlights: • Co–Zn ferrite nanoparticles were examined before and after γ-irradiation. • Single phase cubic spinel structure of Co–Zn was confirmed by XRD data. • The grain size was reported in the range of 52–62 nm after γ-irradiation. • Ms, Hc, n{sub B} were reported to be increased after gamma irradiation. - Abstract: In this work, the structural and magnetic properties of Co{sub 1−x}Zn{sub x}Fe{sub 2}O{sub 4} (0.0 ≤ x ≤ 1.0) ferrite nanoparticles were studied before and after gamma irradiation. The as-synthesized samples of Co–Zn ferrite nanoparticles prepared by sol–gel auto-combustion technique were analysed by XRD which suggested the single phase; cubic spinel structure of the material. Crystal defects produced in the spinel lattice were studied before and after Co{sup 60} γ-irradiation in a gamma cell with a dose rate of 0.1 Mrad/h in order to report the changes in structural and magnetic properties of the Co–Zn ferrite nanoparticles. The average crystallite size (t), lattice parameter (α) and other structural parameters of gamma-irradiated and un-irradiated Co{sub 1−x}Zn{sub x}Fe{sub 2}O{sub 4} spinel ferrite system was calculated from XRD data. The morphological characterizations were performed using scanning electron microscopy (SEM). The magnetic properties were measured using pulse field hysteresis loop tracer by applying magnetic field of 1000 Oe, and the analysis of data obtained revealed that the magnetic property such as saturation magnetization (Ms), coecivity (Hc), magneton number (n{sub B}) etc. magnetic parameters were increased after irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Enhanced Thermoelectric Properties for PEDOT:PSS/Undoped Ge Thin-Film Bilayered Heterostructures

Modulation doping is one of the strategies to improve thermoelectric power factors of nanocomposites and thin-film bilayered heterostructures by effectively increasing electrical conductivity. Here, it is reported that thin-film heterostructures of heavily doped p-type organic conducting polymer, poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) and undoped thin-film Ge can enhance thermoelectric power factor by modulation doping. The maximum power factor and Seebeck coefficient of the bilayered heterostructures are 154 µW m -1 K -2 and 398 µV K -1 , respectively, corresponding to 47-fold and 41-fold increases compared to those of bulk PEDOT:PSS and 64-fold increase compared to power factor of undoped Ge. The enhancements in power factor and Seebeck coefficient are quantitatively described by the hole transfer from PEDOT:PSS to Ge, which takes into account the band alignment at the interface detected by Kraut's method. Agreement between the simulation and experiment results also implies predictability of thermoelectric performances of nanoscale bilayered heterostructures in general, when band offset, Fermi level, and individual electronic properties are available. This work can be further extended to predict performance of other nanoscale combinations of thermoelectric and other electronic materials in general.

charge transport↗
DOE OSTI2018

Synthesis and Crystal Structure of the Layered Lanthanide Oxychlorides Ba 3 Ln 2 O 5 Cl 2

Single crystals of a new family of layered lanthanide oxychlorides, Ba 3 Ln 2 O 5 Cl 2 (Ln = Gd–Lu), have been synthesized from a molten barium flux. This family crystallizes in the space group I4/ mmm (No. 139; Z = 2) with lattice parameters a = 4.3384(1)–4.4541(1) Å and c = 24.5108(7)–24.8448(9) Å. Ba 3 Ln 2 O 5 Cl 2 phases are built up of two different blocks: a perovskite double layer of stoichiometry Ba 2 Ln 2 O 5 formed by corner-connected LnO 5 tetragonal bipyramids and a puckered rock-salt-like interlayer of composition BaCl 2 . A complete structural study along with bond-valence-sum calculations shows that, for lanthanides larger than gadolinium, the structure becomes unstable. Density functional theory calculations show that the valence-band edge is dominated by oxygen orbitals, whereas the conduction band forms from Ba 5d orbitals. Finally, the synthesis of this family suggests a route to other potential multianion phases.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Non-diffusive thermal transport in GaAs at micron length scales

In this study, we use a transient thermal grating technique in reflection geometry to measure the effective thermal diffusivity in GaAs as a function of heat transfer distance at three temperatures. Utilizing heterodyne detection, we isolate the “amplitude” grating contribution of the transient grating signal, which encodes the thermal transport dynamics. As the thermal grating period decreases, and thus the heat-transfer distance, we observe a reduction in the effective thermal diffusivity, indicating a departure from diffusive behavior. Non-diffusive behavior is observed at room temperature, as well as low temperature (180 K) and high temperature (425 K). At the shortest thermal grating period measured corresponding to a heat transfer distance of approximately 1 μm, the effective diffusivity drops to a value roughly 50% of the bulk thermal diffusivity. These measurements show the utility of the reflection transient thermal grating technique to measure thermal transport properties of opaque materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Optical and electronic properties of semiconducting Sn{sub 2}S{sub 3}

We report the electronic and optical properties of Sn{sub 2}S{sub 3} as obtained from first principles calculations with the modified Becke-Johnson potential. The electronic structure shows that Sn occurs in both divalent and tetravalent forms. The fundamental band gap of 0.82 eV is indirect. The direct gap is 0.97 eV, but the onset of strong optical absorption is much higher at ∼1.75 eV. This is as a consequence of the Sn{sup 2+} s and Sn{sup 4+} s characters of the valence and conduction band extrema, respectively. We also find strong and different anisotropies for conduction in p- and n-type Sn{sub 2}S{sub 3}. This should be taken into account in device structures in order to obtain efficient charge collection. The thermopowers are reasonably high for both p- and n-type materials. p-type Sn{sub 2}S{sub 3} shows complex corrugated isosurface sections, while the n-type material shows multiple band extrema.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Triple ionic–electronic conducting oxides for next-generation electrochemical devices

Triple ionic–electronic conductors (TIECs) are materials that can simultaneously transport electronic species alongside two ionic species. The recent emergence of TIECs provides intriguing opportunities to maximize performance in a variety of electrochemical devices, including fuel cells, membrane reactors and electrolysis cells. However, the potential application of these nascent materials is limited by lack of fundamental knowledge of their transport properties and electrocatalytic activity. The goal of this Review is to summarize and analyse the current understanding of TIEC transport and electrochemistry in single-phase materials, including defect formation and conduction mechanisms. In this work, we particularly focus on the discovery criteria (for example, crystal structure and ion electronegativity), design principles (for example, cation and anion substitution chemistry) and operating conditions (for example, atmosphere) of materials that enable deliberate tuning of the conductivity of each charge carrier. Lastly, we identify important areas for further advances, including higher chemical stability, lower operating temperatures and discovery of n-type TIEC materials.

25 ENERGY STORAGE↗