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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Achieving carbon-rich silicon-containing ceramic anode for advanced lithium ion battery

Silicon carbon (Si/C) materials are promising anode candidates for high performance lithium ion batteries (LIBs). However, serious volume expansion and solid electrolyte interface formation limited their actual capacity during lithiation and delithiation. In the present study, an innovative and low-cost synthetic approach was developed for synthesizing carbon-rich silicon-containing polymer-derived ceramics from poly(dimethylsilyene)diacetylenes (PDSDA) and its feasibility to be used as anodes was demonstrated. The attained PDCs@800 °C exhibited a high specific capacity upto 883 mAhg -1 at 400 mAg -1 , with >99% coulombic efficiency (CE), and 90% capacity retention even after 500 cycles, setting a new record for PDCanode materials in LIBs. The high specific capacity was attributed to the incessant Si/C network which delivered consistent conductance and a stable solid electrolyte interphase (SEI). Here, this study opens the door to explore and apply well-designed ceramic materials derived from tailored polymers as high performance anodes for lithium ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2014

Plastic deformation of a porous bcc metal containing nanometer sized voids

Nanoporous materials, can present an outstanding range of mechanical properties. Here both molecular dynamics and dislocation analysis were used to evaluate and quantify the evolution of plasticity in a porous Ta single crystal containing randomly placed voids with 3.3 nm radii and average initial porosity of 4.1%, when subjected to uniaxial compressive strain. Nanovoids act as effective sources for dislocation emission. Dislocation shear loops nucleate at the surface of the voids and expand by the advance of the edge component. The evolution of dislocation configuration and densities were predicted by the molecular dynamics calculations and successfully compared to an analysis based on Ashby’s concept of geometrically-necessary dislocations. Resolved shear stress calculations were performed for all bcc slip systems and used to identify the operating Burgers vectors in the dislocation loops. The temperature excursion during plastic deformation was used to estimate the mobile dislocation density which is found to be less than 10% of the total dislocation density.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

In this paper, we describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the reference system. Then, free energy difference between the solid and liquid phases is calculated by Gibbs-Duhem integration. The central part of our method is the construction of a reversible alchemical path connecting a pure liquid and a liquid alloy to calculate the mixing enthalpy and entropy. We have applied the method to calculate the free energy of solid and liquid phases in the Al-Sm system. Finally, the driving force for fcc-Al nucleation in Al-Sm liquid and the melting curve for fcc-Al and Al 3 Sm are also calculated.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Theoretical predictive screening of noble-metal-containing M 3 AuC 2 (M = Ti, V, and Cr) MAX phases

Using first-principles density functional theory (DFT), the ground state physical properties of the newly synthesized noble-metal-containing Ti 3 AuC 2 MAX phase have been investigated. The effect of transition-element Ti replacement (V and Cr) on physical properties, including structural, elastic, electronic, thermal, and optical are presented. The optimized lattice parameters of Ti 3 AuC 2 MAX phase are in good agreement with the experimental values and decrease when we replace Ti with V and then Cr. The magnetic properties of M 3 AuC 2 are predicted by using generalized gradient approximation (GGA) incorporating onsite electron correlation parameter (Hubbard U parameter) within DFT. Out of three studied MAX phases, V 3 AuC 2 and Cr 3 AuC 2 phases exhibit magnetism. The thermodynamical stability of M 3 AuC 2 (M = Ti, V, and Cr) phases is discussed by the formation enthalpy with respect to their most competing phases. The electronic structure reveals that these phases have metallic nature and are electrically anisotropic. The M-element replacement has an effect on the bonding properties of M 3 AuC 2 . The bonding between M-C is in the order of Cr 3 AuC 2 > V 3 AuC 2 > Ti 3 AuC 2 according to their peak positions and heights of density of states in the occupied site, which is also confirmed from the charge density distribution. The elastic properties indicate that M 3 AuC 2 phases are ductile, machinable, less stiff, and better resistant to thermal shock and are elastically anisotropic. To understand the properties of M 3 AuC 2 for the extreme environment, we employed a quasi-harmonic Debye model at the pressure and temperature range of 0–50 GPa and 0–1600 K, respectively. Additionally, we evaluated thermal conductivity and melting temperature to further understand the potential of these MAX phases in coating applications at elevated temperature. In relation to optical properties, these MAX phases have a reasonable absorption coefficient in the visible as well as in the ultra-violet regions. The reflectivity of M 3 AuC 2 phases is polarization dependent and of 45 % against the visible region, which reveals its potential as coating material to minimize solar heating.

312 MAX phases↗
DOE OSTI2019

High temperature oxidation of Ni alloys in CO 2 containing impurities

Next-generation power systems need structural alloys resistant to high-temperature oxidation in CO 2 containing combustion impurities. In this report we evaluate the oxidation performance of several commercial Ni alloys exposed to 95%CO 2 -4%H 2 O-1%O 2 , with/without 0.1% SO 2 , at 750°C and 1 atm. All alloys formed protective chromia layers and showed no signs of carburization or sulfidation, and minimal chromia volatilization. The microstructural evolution of the alloy surface, secondary oxidants, and minor alloy additions all played a part in promoting protective chromia formation/growth. The results show that Ni alloys are promising candidates for high-temperature portions of next-generation CO 2 -based power systems.

36 MATERIALS SCIENCE↗
DOE OSTI2019

High temperature oxidation of steels in CO 2 containing impurities

Future power systems require steels that resist corrosion in high temperature CO 2 containing combustion products/impurities. Here we evaluate the corrosion behavior of several commercial steels exposed to 95% CO 2 -4 % H 2 O-1 % O 2 , with/without 0.1 % SO 2 , at 550 °C and 1 atm. High-Cr steels formed thin Cr-rich oxides and low-Cr steels thick Fe-rich oxides during SO 2 -free exposures. Additions of SO 2 had little effect on low-Cr steels but enhanced corrosion of high-Cr steels, where S within the chromia scale led to its failure and subsequent Fe-rich oxide nodule growth. Ultimately, the results are rationalized by considering the thermodynamic and kinetic factors controlling the reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of pressure on high-temperature oxidation of Ni alloys in supercritical CO 2 containing impurities

Direct supercritical CO 2 (sCO 2 ) power cycles require structural materials compatible with hot sCO 2 containing high levels of water and oxygen impurities. Chromia-forming Ni-based superalloys, which are leading candidates at temperatures > 600 °C, have shown good compatibility in pure sCO 2 , however potential impurity effects are not well understood. In this report we exposed several commercial Ni-based alloys to 95%CO 2 -4%H 2 O-(1-3)%O 2 at 750 °C and 0.1 or 20 MPa for 2500 h. Protective chromia scales formed in all cases. Nevertheless, water vapor-assisted oxide volatilization clearly occurred at high pressure. The volatilization rates decreased with time, but still represent a potentially serious compatibility issue in real, high-velocity, sCO 2 systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Interfacial Void Formation and Self-Healing in Oxide Scales on Al-containing High-Entropy Alloy

The exceptional high-temperature oxidation resistance of Al-containing high-entropy alloys (HEAs) is often attributed to the formation of a protective α-Al 2 O 3 scale. However, the dynamic, atomic-scale mechanisms governing the stability of this scale—including interfacial void formation and the often-postulated but rarely visualized “self-healing” capacity—remain poorly understood. Herein, we reveal the complex evolution of the triple-layer oxide scale on an Al 10 CoCrFeNi HEA through combined electron microscopy and diffraction study. We show that interfacial voids are an inherent consequence of the scaling process, originating from two distinct mechanisms: the Kirkendall effect at the interface between the γ-Al 2 O 3 /α-Al 2 O 3 and alloy driven by cationic diffusion imbalance and volumetric contraction due to phase transformations at the spinel/Cr 2 O 3 interface. Crucially, we provide microstructural evidence consistent with an intrinsic self-healing response. This process is driven by coupled inward diffusion of oxygen and outward diffusion of metal cations, leading to the in-situ formation of transient θ-Al 2 O 3 and spinel phases that partially fill and seal the voids. Here, these results provide atomic-scale insights into the phase evolution, defect formation, and self-repair of oxide scales in HEAs—highlighting pathways to enhance their oxidation resistance in extreme environments.

High-entropy alloy↗
DOE OSTI2013

Electrochemistry of soluble UO 2 2+ from the direct dissolution of UO 2 CO 3 in acidic ionic liquid containing water

The direct dissolution of UO 2 CO 3 in neat and “wet” ionic liquid (IL) trimethyl-n-butylammonium bis(trifluoromethansulfonyl)imide [Me 3 N n Bu][TFSI] is examined. The ionic liquid serves as both the solvent for the direct dissolution of UO 2 CO 3 (s) and the electrolyte solution for the electrochemical analysis of the soluble uranyl species. The solubility data indicate that displacement of the CO 3 2- occurs slowly due to the low concentration of protons available from residual water in the pristine IL. Enhanced dissolution of UO 2 CO 3 through the formation of carbonic acid H 2 CO 3 is achieved after the addition of acid, bis(trifluoromethanesulfonyl)amide (HTFSI) and water. The soluble uranyl cation can then coordinate with the TFSI anion in place of the displaced CO 3 2- anion following the decomposition of carbonic acid and purging of CO 2 (g) and water from the IL. The solubility of UO 2 CO 3 was examined using liquid scintillation counting of 233 U for the pristine ionic liquid. The “wet” ionic liquid containing HTFSI and soluble UO 2 CO 3 was evaluated using UV/vis spectroscopy before and after dissolution. The electrochemical deposition of uranium species from ionic liquid was evaluated using cyclic voltammetry. The potential mediated deposition of uranium species was achieved and verified using scanning electron microscopy (SEM) and the solid uranium deposits were evaluated using energy dispersive X-ray emission spectroscopy (EDX).

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

Deconvoluting sources of failure in lithium metal batteries containing NMC and PEO-based electrolytes

Solid-state lithium metal batteries (SSLMBs) containing polyethylene oxide (PEO)-derived polymer electrolytes and high-voltage (> 4 V vs. Li/Li + ) cathode materials suffer from three sources of failure: (1) instability between the polymer electrolyte and cathode at high voltage, (2) instability of the polymer electrolyte with Li metal, and (3) poorly-designed cathodes. In this study, these three sources of failure are deconvoluted by studying Ni-rich LiNi x Mn y Co 1-x-y O 2 (NMC, x ≥ 0.6) cathodes and a gel polymer electrolyte (GPE) derived from PEO. Initial cycling data reveals that rapid capacity fade occurs regardless of whether soft short circuits form due to Li dendrites. Cyclic voltammetry scans on cells featuring a Li metal electrode, GPE, and a NMC811 electrode free of additives suggest that there are no runaway reactions between the GPE and NMC811 up to 4.5 V vs. Li/Li + . Cathode/cathode symmetric cell cycling demonstrates that Li metal reactivity is a prime source of failure, though a poorly-designed cathode leads to subpar performance. A cathode with single-crystal NMC particles was demonstrated to achieve better initial capacity and longer cycle life, indicating room for improvement in SSLMB cathode design. Therefore, the sources of failure as enumerated may be ranked as follows from most to least concerning: 2 > 3 > 1.

25 ENERGY STORAGE↗
DOE OSTI2021

Reversible function switching of Ag catalyst in Mg/S battery with chloride-containing electrolyte

Rechargeable Mg/S batteries suffer from fast capacity decay because of the difficult re-oxidation of MgS. To tackle this problem, we used Ag catalyst in Mg/S cells with Cl- containing electrolyte, and achieved a greatly improved specific capacity of ~1200 mAh•g -1 and a long cycling life of 100 cycles. To understand the mechanism behind this improvement, we employed in-situ synchrotron radiation X-ray diffraction and in-situ X-ray absorption spectroscopy tools to study the reversible phase transitions during charge/discharge cycling. Additionally, the in-situ experiment results revealed that, at deeply charged state, Ag reacted with Cl- in the electrolyte to form the AgCl interfacial layer which prevented the physical contact of Ag with elemental S and avoided the formation of Ag 2 S; at early discharged state, AgCl transformed back to metallic Ag, which guaranteed its catalytic effectiveness for MgS decomposition. This reversible function switching mechanism of Ag catalyst is completely different from that in Mg/S cells using other catalysts or electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2018

Catalytic generation of methane at 60–100 °C and 0.1–300 MPa from source rocks containing kerogen Types I, II, and III

Low temperature (60 and 100 °C) and long-term (6 months to 5 years) heating of pre-evacuated and sterilized shales and coals containing kerogen Types I (Mahogany Shale), II (Mowry Shale and New Albany Shale), and III (Springfield Coal and Wilcox Lignite) with low initial maturities (vitrinite reflectance Ro 0.39–0.62%) demonstrates that catalytically generated hydrocarbons may explain the occurrence of some non-biogenic natural gas accumulations where insufficient thermal maturity contradicts the conventional thermal cracking paradigm. Extrapolation of the observed rate of catalytic methanogenesis in the laboratory suggests that significant amounts of sedimentary organic carbon can be converted to relatively dry natural gas over tens of thousands of years in sedimentary basins at temperatures as low as 60 °C. Here, our laboratory experiments utilized source rock (shale and coal) chips sealed in gold and Pyrex® glass tubes in the presence of hydrogen-isotopically contrasting waters. Parallel heating experiments applied hydrostatic pressures from 0.1 to 300 MPa. Control experiments constrained the influence of pre-existing and residual methane in closed pores of rock chips that was unrelated to newly generated methane. This study’s experimental methane yields at 60 and 100 °C are 5–11 orders of magnitude higher than the theoretically predicted yields from kinetic models of thermogenic methane generation, which strongly suggests a contribution of catalytic methanogenesis. Higher temperature, longer heating time, and lower hydrostatic pressure enhanced catalytic methanogenesis. No clear relationships were observed between kerogen type or total organic carbon content and methane yields via catalysis. Catalytic methanogenesis was strongest in Mowry Shale where methane yields at 60 °C amounted to ~2.5 μmol per gram of organic carbon after one year of hydrous heating at ambient pressure. In stark contrast to the earlier findings of hydrogen isotopic exchange between water and thermogenic methane in hydrous pyrolysis experiments above 300 °C, the hydrogen isotopic composition of added water exerted limited influence on the δ2H value of methane generated catalytically at low temperatures. We hypothesize that the catalytic sites responsible for methanogenesis are located in hydrophobic microenvironments with limited access to water. The δ13CCH4 values of methane generated catalytically at 60–100 °C range from ~–57.6 to –41.4‰ and are thus similar to typical thermogenic methane (δ13CCH4 >–50‰) and microbially generated methane (<–55‰). Future studies need to evaluate the possibility that clumped isotope characteristics of catalytically generated methane can diagnose the low-temperature regime of catalytic methanogenesis. Furthermore, testing of freshly cored anoxic rocks is needed to determine whether the use of archived, oxygen-exposed rocks in geochemical maturation/catalysis studies introduces artifacts in experimental hydrocarbon yields.

58 GEOSCIENCES↗
DOE OSTI2020

Coating adhesion of a chromate-containing epoxy primer on Al2024-T3 surface processed by laser-interference

In this work, the coating adhesion test results are presented for a primer that was coated on laser-interference structured surfaces of as-received Al2024-T3 specimens, i.e., without employing any polishing, cleaning, or any other surface alteration techniques. All of the laser-interference processing was performed by splitting the primary beam of a Q-switched Nd:YAG pulsed nanosecond laser into two beams and focused them to the same spot. The specimens were spray painted with a chromate-containing epoxy primer, CA7233, compliant to MIL-PRF-23377 Type I Class C2 specification. The adhesion of primer on Al surface with different treatments was assessed using the ASTM D3359 X-cut and cross-hatch tests. It was found that the laser processed specimens meet the performance requirements in the coating adhesion specifications by having a higher or identical ranking for coating adhesion specimens than those prepared with current state-of-the-art chemical conversion or sulfuric acid anodizing. The rastering with either 4 mm/s or 6 mm/s with a laser fluence of 1.78 J/cm2 is recommended to attain acceptable coating adhesion, even higher than that with the anodizing surface treatment.These results indicate that laser-interference shows significant potential as a non-chemical surface preparation technique for these coatings.

36 MATERIALS SCIENCE↗
DOE OSTI2019

“The development of a through-plane reactive excitation technique for detection of pinholes in membrane-containing MEA sub-assemblies”

As markets for polymer-electrolyte-membrane fuel cells (PEMFC) expand, there continues to be a need for the development and implementation of in-line quality inspection techniques to enable high-volume manufacturing methods for membrane-electrode assemblies (MEAs). These techniques mitigate the potential impact of poor quality on the cost of MEA components by real-time identification of process-induced irregularities, which can result from the manufacturing process or subsequent handling of the material during assembly into a full MEA. A particular type of irregularity known to impact MEA lifetime is loss of membrane integrity, e.g. via a pinhole. In this work, we focus on development of a technique to detect pinholes in membrane-containing MEA sub-assemblies - as opposed to in just the membrane - using a reactive excitation strategy coupled with infrared thermography for detection. A specialized device is introduced and, using various MEA sub-assemblies, is shown to enable detection of pinholes in stationary samples. Multi-physics modeling is utilized to understand and predict the impact of various design and operational parameters of this technique. The feasibility of the technique is demonstrated through both modeling and in-situ results. For example, a detectable (≥1 degree C) thermal response for a membrane pinhole of approximately 90 um in diameter is measured in a fraction of a second. The observed detection time is considered to be appropriate for further exploration of the technique in an in-line configuration.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2018

In-situ neutron diffraction of a quasicrystal-containing Mg alloy interpreted using a new polycrystal plasticity model of hardening due to {10.2} tensile twinning

Due to the excellent balance of strength and ductility exhibited by some Mg-Zn-RE (Y subgroup rare earth element) alloys, which contain icosahedral quasicrystalline precipitates, it is of interest to examine their deformation mechanisms. Furthermore, the internal strain evolution Mg-3at%Zn-0.5 at%Y with 4 vol% i-phase was measured using in-situ neutron diffraction. The extruded samples exhibit an initially weak <10.0> || extrusion direction “rod texture,” distinct from the normally strong texture of extruded Mg alloys, but the grain size is unexceptional (16.7 ± 2.1 μm). The initially weak texture contributes to a nearly symmetric yielding response between tension and compression. The hardening responses are asymmetric, however, since {10.2} extension twinning is significantly more active during compressive straining, despite the initially weak texture. In-situ neutron diffraction tension and compression experiments parallel to the extrusion direction, together with elasto-plastic self-consistent (EPSC) crystal plasticity modeling, reveal the strength and hardening behavior of individual slip and twinning modes. A model that was previously published about twinning-detwinning (TDT) is implemented within the EPSC framework, and it is proven effective for describing the observed, mild tension-compression asymmetry. This is not possible with previous EPSC-based models of twinning. Finally, the description of hardening within the TDT model is modified, in order to accurately describe the evolution of internal strains within the twins.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Thermoelectric Properties of Au- Containing Type-I Clathrates Ba8AuxGa16-3xGe30+2x

Type I clathrates, with compositions based on Ba8Ga16Ge30, are a class of promising thermoelectric materials due to their intrinsically low thermal conductivity. It has been demonstrated previously that the thermoelectric performance can be improved by transition metal substitution of the framework atoms. In this study, the effects of Au substitution for Ga/Ge on thermal and electrical transport properties of type I clathrate compounds have been investigated. Polycrystalline samples with a large range of Au content have been synthesized using conventional solid state techniques with the actual compositions of resulting materials approximately following Zintl-Klemm rules. The charge carrier type changes from electrons (n) to holes (p) as the Au content increases. The Seebeck coefficient (S) and power factor (S2/ where is the electrical resistivity) were improved by Au substitution and the resulting overall thermoelectric properties were enhanced by Au substitution with a thermoelectric figure of merit ZT ~ 0.63 at temperature T = 740 K for the composition Ba8Au5.47Ge39.96. The results presented herein show that Au-containing type I clathrates are promising p-type thermoelectric materials for high temperature applications.

Clathrates↗
DOE OSTI2015

Nano-twin Mediated Plasticity in Carbon-containing FeNiCoCrMn High Entropy Alloys

Equiatomic FeNiCoCrMn alloy has been reported to exhibit promising strength and ductility at cryogenic temperature and deformation mediated by nano-twining appeared to be one of the main reasons. We use the FeNiCoCrMn alloy as a base alloy to seek further improvement of its mechanical properties by alloying additional elements, i.e., interstitial carbon. Moreover, the effects of carbon on microstructures, mechanical properties and twinning activities were investigated in two different temperatures (77 and 293 K). With addition of 0.5 at% C, the high entropy alloy still remains entirely single phase face-centered cubic (FCC) crystal structure. We found that these materials can be cold rolled and recrystallized to produce a microstructure with equiaxed grains. Both strain hardening rate and strength are enhanced while high uniform elongations to fracture (~70% at 77 K and ~40% at 293 K) are still maintained. The increased strain hardening and strength could be caused by the promptness of deformation twinning in C-containing high entropy alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

High hardness and oxidation-resistant Cr-containing medium entropy ZrTaW diboride

This study reports the successful synthesis of a Cr-containing (Zr 0.30 Ta 0.34 Cr 0.06 W 0.30 )B 2 medium-entropy boride (MEB) via an in-situ reactive borothermal reduction route from oxide precursors. High-energy ball milling was employed to homogenize the precursor mixture prior to reactive densification. X-ray diffraction confirmed the formation of a predominantly AlB₂-type hexagonal diboride structure together with a secondary (W X , M 1-X )B monoboride phase. Microstructural characterization revealed compositional heterogeneity and localized W-rich regions associated with the secondary phase. The synthesized medium-entropy boride exhibited enhanced mechanical properties, which are attributed to lattice distortion and solid-solution strengthening effects. Thermogravimetric analysis revealed complex multistage oxidation behavior, and the oxidation resistance was compared with conventional ultra-high-temperature diborides. The results demonstrate the strong relationship between oxide-derived processing, compositional complexity, phase evolution, and oxidation behavior, highlighting the potential of medium-entropy borides for high-temperature structural applications

36 MATERIALS SCIENCE↗