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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Effects of irradiation spectrum on the microstructural and mechanical properties of bulk metallic glasses

Zr 52.5 Cu 17.9 Ni 14.6 Al 10 Ti 5 (BAM-11) and Cu60Zr 20 Hf 10 Ti 10 bulk metallic glass (BMG) specimens were ion irradiated to characterize and compare their irradiation induced microstructural and mechanical property evolution. For the ion irradiations, samples of each BMG were exposed to 9 MeV Ni 3+ and 5.5 MeV C + ions to a midrange (~1.5 μm depth) dose of 0.5 displacements per atom (dpa) at temperatures ranging from room temperature to 360 °C in order to examine potential effects associated with low (5.5 MeV C) and high (9 MeV Ni) average primary knock on energies. BAM-11 BMG samples were also irradiated by neutrons (E > 0.1 MeV) at ~70 °C to a fluence of 1.4 × 10 20 n/cm 2 (dose of 0.1 dpa). Importantly, no pronounced irradiation spectrum effects were observed for the nanoindentation mechanical properties of the two BMGs following ion irradiation. However, significant softening was observed in the BAM-11 BMG sample irradiated by neutrons, while annealing of the unirradiated samples led to a marked increase in hardening. Finally, results of the nanoindentation experiments indicate that softening is caused by irradiation induced creation of free volume defects, while the hardening is caused by their annihilation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An exploratory study on helium mobility in amorphous and crystallized bulk metallic glasses

In this study, Zr 52.5 Cu 17.9 Ni 14.6 Al 10 Ti 5 and Cu 60 Zr 20 Hf 10 Ti 10 amorphous and crystallized bulk metallic glasses (BMGs) were implanted at room temperature by 150 keV 3 He + ions to fluences of 2 × 10 15 cm -2 and 5 × 10 15 cm -2 , producing peak implanted He concentrations of ~1,100 and 3,500 appm, respectively. Nuclear reaction analysis (NRA) performed on post-implantation annealed samples at various temperatures between 250 and 600 °C (~0.30 to 0.75 of the absolute melting temperature T m of the BMGs) revealed no appreciable He migration. Complementary thermal desorption spectroscopy (TDS) on as-implanted samples, which involved in situ annealing, showed appreciable He release only at temperatures higher than ~700 °C (~0.76-0.90 T m ) in all the samples. Half or more of the implanted He did not desorb up to the maximum investigated TDS annealing temperature of 770 °C (~0.85-0.97 T m ). The lack of pronounced He diffusion up to 600 °C as observed from the NRA and TDS data was attributed to He trapping in free volume sites present in the BMGs, which seems to play a similar role to vacancies in crystalline materials. It was also observed that in both the amorphous and crystallized forms of the Zr BMG, the sample implanted to the lower fluence released more He as compared to the sample implanted with a higher fluence. The crystalline forms of both the Cu and Zr BMGs released more He as compared to their amorphous counterparts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Deformation behavior of annealed Cu64Zr36 metallic glass via molecular dynamics simulations

In the present work, we investigate the isothermal annealing process of Cu 64 Zr 36 metallic glass (MG) by means of molecular dynamics (MD) simulations, and characterize the compression properties under different temperatures and compressive rates. The pair distribution functions, the bond-orientational order, and the cluster-type index method are modeled and analyzed to characterize changes in the structure. Results of the modeling and analysis reveal that the MgZn 2 -type Laves, MgCu 2 -type Laves and five-fold local symmetry structures can be formed during the isothermal holding at 950 K. Study on the compression properties shows that at a fixed strain rate, the yield strength and yield drop all increase with decreasing temperature. At a fixed temperature, however, the increase of the strain rate leads to a noticeable increase in the yield strength at 600 K, but has little effect on yield strength at 10 K. Moreover, the modeling and analysis of the structure at a temperature of 10 K and strain-rate of 5 × 10 7 s -1 demonstrate that the order-disorder transformation initiates the shear band.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Glass production rate in an electric melter: Melting rate correlation and primary foam stability

Waste loading and melting rate are major factors determining the lifecycle of nuclear waste disposal by vitrification in electric melters in which the heat to the cold cap is delivered from the melt pool. One of the crucial parameters that affect the rate of melting is the temperature at which the primary foam collapses at the cold cap bottom. Further, apart from the transient glass-forming melt viscosity, primary foam stability is affected by the shear stress imposed by the flow in the melt pool and the presence of residual solid particles.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Shape memory effect in metallic glasses

Shape memory effect (SME), mainly present in crystalline Ti-Ni alloys, is basically missing in metallic glasses (MGs) that lack the long-range periodic order of crystals. In this work, we report experimental results of SME in annealed MGs, in which the low-energy configuration state recovery is observed by both differential scanning calorimetry and X-ray photon correlation spectroscopy. We elucidate the origin of SME in MGs under the potential energy landscape framework, i.e., after annealing, the energy of MGs enters into a deep basin and atoms are located in the low-energy configuration state. Albeit deviating from their relative stable configurations by temperature changes, atoms in the annealed MGs tend to return to the low-energy atomic configurations along certain trajectories as pre-annealing temperature is approached, These results could extend the application of MGs as functional materials by directionally manipulating their energy states via annealing and rejuvenation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Machine learning bridges local static structure with multiple properties in metallic glasses

A long-standing challenge in the metallic glass (MG) community has been how to quantitatively gauge the influence of the intricate local packing environment on the response (such as the propensity for atomic rearrangement) of the atomic configuration to external stimuli. Here we establish this structure–property relation by representing the complex amorphous structure using a single, flexibility-orientated structural quantity. This structural flexibility (SF) couples to a bona fide structural representation, the pair distribution function (PDF) of individual atoms, through a weighting function that reflects what matters in the static atomic configuration to dynamic responses. Machine learning is used, employing microscopic flexibility volume as the supervisory signal, to establish via direct regression an optimized weighting vector, which is proven robust for all quenching rates, deformation conditions, and different compositions in a given (e.g., Cu x Zr 100-x ) alloy system. Additionally, the SF is evaluated solely from the particle positions (PDF), for any structure variation, from the atomic scale up to sample average. Strong correlations are demonstrated between SF and a broad range of properties, including vibrational, diffusional, as well as elastic and plastic relaxation responses.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Intrinsic and extrinsic effects on the fracture toughness of ductile metallic glasses

The potential application of metallic glasses (MGs) as structural materials demands accurate measurements of their toughness and the understanding of the underlying factors affecting it. Currently, it is challenging to precisely measure the toughness of MGs, especially ductile MGs. Measured toughness values are widely scattered, even for MGs with identical compositions. That is attributed to the combined effect of intrinsic and extrinsic factors including processing, sample geometries, and loading conditions. A fundamental understanding of the influences of these elements is thus of great significance. In the present study, molecular dynamics simulations are performed to investigate the influence of intrinsic and extrinsic effects on the fracture toughness of CuZr MGs. In particular, focused is placed on the effects of cooling rate, notch shape and size, strain rate, and temperature. The results indicate that the fracture toughness of a MG scales with the cooling rate used to prepare it. This is attributed to increased free volume content generated at high cooling rates, which enhances plastic deformation and amplifies the associated energy dissipation during plastic deformation events. Fracture toughness also increases with the strain rate, arguably due to strain rate-induced crack extension delay. Overall, the results demonstrate that the largest fracture toughness are achieved when MG samples are fabricated at high cooling rates and subjected to high strain rate deformation. In addition, results suggest that the fracture toughness decreases with increasing temperature, due to the significant decrease in strength. Here, the correlations revealed between these crucial intrinsic and extrinsic parameters and the calculated MG fracture toughness support the development of a framework to understand the root of the discrepancies in the measurement of the toughness of MGs and provide insights into the design of tough MGs for structural applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effect of fiber sizing and glass fiber laminate hybridization on vibration damping and mechanical properties of banana fiber reinforced polypropylene composites

Modern automotive applications demand lightweight, multifunctional materials to reach mileage goals and natural fiber reinforced composites (NFRCs) are one of the classes of materials proposed as a solution. NFRCs exhibit good vibration damping properties and have low density, but are often limited by processing challenges, poor-fiber matrix compatibility and variable performance. Herein, we investigate non-woven wet-lay of comingled banana fiber (BF), recycled glass fiber (rGF), and polypropylene (PP) fibers to in situ sizing and preparation of composite feedstocks for compression molding. BF and rGF hybrids were prepared by stacking rGF layers during compression molding to produce composites with various fiber ratios. The effect of fiber content, in-situ sizing and ratio of BF to rGF on tensile, flexural and vibration damping performance are investigated. Key results are the significant increase in tensile strength by in situ sizing (40 % sized at 60 wt% BF) and in flexural modulus (+58 % sized at 60 wt% BF) and flexural strength (+41 % sized 60 wt% BF) compared to the unsized equivalent. For BF-rGF hybrid composites with40 wt% total fiber content, flexural strength and modulus were improved by 51 % and 231 % respectively for a 1:1 ratio BF:rGF compared to BF reinforced system. Lastly, identifying the cross-over point where damping and stiffness are optimized for a hybrid composite. These findings demonstrate that these composites can be used as alternative to synthetic fiber or mineral filled composites in automotive applications, particularly where weight reduction, vibration damping and stiffness are desired.

Banana fiber↗
DOE OSTI2022

Two-step annealing induced structural rejuvenation: A cause for memory effect in metallic glasses

The structural origin of the memory effect is still elusive in glassy materials. Here, in this letter, the memory effect in a series of metallic glasses (MGs) is observed by two step annealing using differential scanning calorimetry (DSC) and molecular dynamics simulations. It demonstrates that the Kovacs peak can be reflected from not only the system potential energy but also the atomic dynamics, showing the memory effect could originate from the formation of more loose packing configurations around mobile atoms by structural rejuvenation in the second step of high temperature annealing. In contrast, the high-low temperature annealing protocol can only induce the monotonic relaxation. Therefore, our results pave a pathway to better understand the origin of memory effect in MGs and other glassy materials from their dynamics and local atomic structure.

Memory effect↗
DOE OSTI2021

Organic glass scintillator bars with dual-ended readout

Organic glass scintillator (OGS) bars (6 × 6 × 50 mm 3 ) were melt-cast and characterized with dual-ended readout by silicon photomultiplier arrays. The results were compared to trans-stilbene bars of the same size. Energy resolution was measured via a 137 Cs Compton-coincidence experiment. Time resolution was determined via a 22 Na coincidence-timing experiment. Depth-of-interaction resolution was measured by moving a gamma ray fan beam along the major axis of the bars. Pulse shape discrimination capability and neutron light output were determined via a time-of-flight measurement of a 252 Cf source. The OGS bars exhibited better energy resolution at 478 keV (10.3 ± 0.5% vs. 11.2 ± 0.5%), better time resolution from 200–341 keVee (270 ps vs. 340 ps FWHM), slightly poorer depth-of-interaction resolution, poorer PSD performance, and higher neutron light output than the stilbene bars. Here, the low cost, ease of manufacturing, brightness, and excellent time resolution make OGS a strong candidate for use in compact radiation imaging systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Laser-assisted embedding of all-glass optical fiber sensors into bulk ceramics for high-temperature applications

We develop a laser-assisted sensor embedding process to embed all-glass optical fiber sensors into bulk ceramics for high-temperature applications. A specially designed two-step microchannel was fabricated on an Al 2 O 3 substrate for sensor embedment using a picosecond (ps) laser. An optical fiber Intrinsic Fabry-Perot Interferometer (IFPI) sensor was embedded at the bottom of the microchannel and covered by Al 2 O 3 slurry which was subsequently sintered by a CO 2 laser. The sensor spectrum was in-situ monitored during the laser sintering process to ensure the survival of the sensor and optimize the laser sintering parameters. By testing in furnace through high temperature, the embedded optical fiber shows improved stability after CO 2 laser sealing, resulting in the linear temperature response of the embedded optical fiber IFPI sensor. To improve the embedded IFPI sensor for thermal strain measurement, a dummy fiber was co-embedded with the sensing fiber to improve the mechanical bonding between the sensing fiber and the ceramic substrate so that the thermal strain of the ceramic substrate can apply on the sensing fiber. The response sensitivity, measurement repeatability and high-temperature long-term stability of the embedded optical fiber IFPI sensor were evaluated in this work.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Tailorable thermoplastic insulation foam composites enabled by porous-shell hollow glass spheres and expandable thermoplastic microspheres

Here we report a simple and commercially viable strategy to produce thermoplastic composite foams using synergistic foaming approaches – incorporating porous-shell hollow-interior glass spheres (PHGS) as a filler and utilizing expandable thermoplastic microspheres (EMS) as a physical blowing agent – for thermal insulation applications. The EMS in these composites ensure formation of highly porous, low-density foam while the PHGSs provide low thermal conductivity and lightweight mechanical reinforcement. Through systematic optimization of the PHGS and EMS loadings, a lightweight, and robust insulation with thermal resistivity greater than 27.7 m·K/W (R/in. > 4) is achieved. Notably, the fabricated foams also demonstrated comparable compressive strength than some commercial thermoplastic insulating materials. Through optimization of PHGS and EMS concentrations, results indicated similar thermal performance characteristics at varying foam densities, while higher loadings of both components lead to reduced insulation performance and weak mechanical stability of the foams. The results obtained, when coupled with the potential scalability and tailor ability of the overall process towards targeted insulation performance, not only endows competitiveness with current commercial thermoplastic insulating materials but also offers great promise for the development of unique thermoplastic composite foams for a variety of insulation systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Bicontinuous nanoporous design induced homogenization of strain localization in metallic glasses

Bicontinuous nanoporous metallic glasses (MG) synergize the outstanding properties of MGs and open-cell nanoporous materials. The low-density and high-specific-surface-area of bicontinuous nanoporous structures have the potential to enhance the applicability of MGs in catalysis, sensors, and lightweight structural designs. In this work, we report molecular dynamics simulations of tensile loading deformation and failure of bicontinuous nanoporous Cu 64 Zr 36 MG with 55% porosity and 4.4 nm ligament size. Results indicate an anomalous mechanical behavior featuring delocalized plastic deformation preceding ductile failure. The deformation follows two mechanisms: i) Necking of ligaments aligned with the loading direction and ii) progressive alignment of randomly oriented ligaments. Failure occurs at 0.16 strain, following massive rupture of ligaments. This work indicates that a bicontinuous nanoporous design is able to effectively delocalize strain localization in a MG due to a combination of size effect on the ductility of MGs resulting in nano ligaments necking and progressive asynchronous alignment of ligaments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tuning the mechanical properties of nanoglass-metallic glass composites with brick and mortar designs

We use molecular dynamics simulations to characterize the tensile deformation and failure of metallic glass (MG)-nanoglass (NG) composites designed with a brick and mortar architecture consisting of a 3 nm-grain-size NG matrix and a MG second phase. Results show that the overall strength of the matrix is significantly improved by the second phase without sacrificing the large NG matrix ductility. The mechanical synergy of the two phases is optimized by arranging the MG bricks in a staggered way, which effectively delocalizes the plastic deformation, hindering the buildup of local stress hot spots and the generation of critical shear bands.

36 MATERIALS SCIENCE↗
DOE OSTI2022

How arsenic makes amorphous GeSe a robust chalcogenide glass for advanced memory integration

The 3D integration technology in semiconductor fabrication requires a key component, the ovonic threshold switching (OTS) selector, to suppress the current leakage. The As doped amorphous (a-) GeSe glass is a commercialized OTS material in 3D phase-change memory, but the understanding of such a doping mechanism is still inadequate. Here we systematically explore the effect of As doping on the structural, bonding, and dynamics properties of a-GeAsSe using ab initio molecular dynamics simulations. The results reveal that As atoms form strong bonds with both Ge and Se atoms. The distorted octahedral structures and the 5-fold rings linked by atoms are increased. All of these structural features lead to a more disordered configuration. Moreover, as atoms have notably slowed down the atomic mobility, rendering a-GeAsSe a high stability. Overall, our studies offer insightful understanding of As-doping in OTS materials, paving the way for the design and application of advanced selector devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hermetically sealed porous-wall hollow microspheres enabled by monolithic glass coatings: Potential for thermal insulation applications

Thermal insulation materials are crucial to improve the energy performance of buildings and industrial applications. We report an approach to create hermetically vacuum-sealed silica-based hollow microspheres that can lower the thermal conductivity of closed-cell insulation materials. The wall structure of these hollow microspheres includes a reticulated network of pores or channels that extend through the thickness of the wall. When a thin layer of glass material is applied to the wall exterior, followed by a vacuum-assisted thermal treatment process, the coated microsphere surfaces display a highly dense conformal coverage and near-complete elimination of surface porosity. The sealing efficiency of these microspheres is verified by trapping argon within their cavities as well as through evacuating their hollow cores. Notably, incorporating the evacuated microspheres into a polymer matrix resulted in ~27% enhancement in its thermal insulation performance and no notable loss of performance was observed following three months of exposure to ambient conditions. Thus, we believe that the present study offers a commercially viable strategy that opens the door to applications of such inorganic hollow particles in areas ranging from vacuum-based thermal insulation systems to catalysis, separation technologies, and medical fields.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Glass-fiber-reinforced polymeric film as an efficient protecting layer for stable Li metal electrodes

With numerous reports on protecting films for stable lithium (Li) metal electrodes, the key attributes for how to construct these efficient layers have rarely been fully investigated. Here, we report a rationally designed hybrid protective layer (HPL) with each component aligning with one key attribute; i.e., cross-linked poly(dimethylsiloxane) (PDMS) enhances flexibility, polyethylene glycol (PEG) provides homogeneous ion-conducting channels, and glass fiber (GF) affords mechanical robustness. A significant improvement of the electrochemical performance of HPL-modified electrodes can be achieved in Li/HPL@Cu half cells, HPL@Li/HPL@Li symmetric cells, and HPL@Li/LiFePO 4 full cells. Even with an industrial standard LiFePO 4 cathode (96.8 wt % active material), the assembled cell still exhibits a capacity retention of 90% after 100 cycles at 1 C. More importantly, the functionality of each component has been studied comprehensively via electrochemical and physical experiments and simulations, which will provide useful guidance on how to construct efficient protective layers for next-generation energy storage devices.

25 ENERGY STORAGE↗
DOE OSTI2022

Machine learning prediction of glass transition temperature of conjugated polymers from chemical structure

Predicting the glass transition temperature (T g ) is of critical importance as it governs the thermomechanical performance of conjugated polymers (CPs). Here, we report a predictive modeling framework to predict T g of CPs through the integration of machine learning (ML), molecular dynamics (MD) simulations, and experiments. With 154 T g data collected, an ML model is developed by taking simplified “geometry” of six chemical building blocks as molecular features, where side-chain fraction, isolated rings, fused rings, and bridged rings features are identified as the dominant ones for T g . MD simulations further unravel the fundamental roles of those chemical building blocks in dynamical heterogeneity and local mobility of CPs at a molecular level. The developed ML model is demonstrated for its capability of predicting T g of several new high-performance solar cell materials to a good approximation. The established predictive framework facilitates the design and prediction of T g of complex CPs, paving the way for addressing device stability issues that have hampered the field from developing stable organic electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗