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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Aqueous spray-drying synthesis of alluaudite Na 2+2x Fe 2–x (SO 4 ) 3 sodium insertion material: studies of electrochemical activity, thermodynamic stability, and humidity-induced phase transition

In pursuit of high-energy density sodium insertion materials, polyanionic frameworks can be designed with tuneable high-voltage operation stemming from inductive effect. Alluaudite Na 2 Fe 2 (SO 4 ) 3 polysulfate forms one such earth-abundant compound registering the highest Fe 3+ /Fe 2+ redox potential (ca. 3.8 V vs. Na/Na + ). While this SO 4 -based system exhibits high voltage operation, it is prone to thermal decomposition and moisture attack leading to hydrated derivatives, making its synthesis cumbersome. Also, the Na–Fe–S–O quaternary system is rich with (anhydrous to hydrated) phase transitions. Herein, we demonstrate scalable aqueous-based spray drying synthesis of alluaudite Na 2+2x Fe 2–x (SO 4 ) 3 sodium insertion material involving the formation of bloedite Na 2 Fe(SO 4 ) 2 ·4H 2 O as an intermediate phase. Moreover, a reversible phase transition from alluaudite to bloedite under controlled conditions of temperature and relative humidity is reported for the first time. Thermochemistry measurements revealed the enthalpies of formation (ΔH° f ) of alluaudite and bloedite are exothermic. Hydrated bloedite (ΔH° f = –117.16 ± 1.10 kJ/mol) was found to be significantly more energetically stable than anhydrous alluaudite (ΔH° f = –11.76 ± 1.25 kJ/mol). The calorimetric data support the observed synthesis and transformation (hydration-dehydration) pathways. Spray drying route led to spherical morphology delivering capacity ~80 mAh/g. Spray drying can be extended for rapid economic synthesis of sulfate class of battery materials.

25 ENERGY STORAGE↗
DOE OSTI2022

Improved Creep and Tensile Properties of a Corrosion Resistant Ni-Based Superalloy Using High Temperature Aging and Nb/Ta Additions

Resistance to creep deformation is essential for cast and wrought Ni-based superalloys in next generation energy systems due to the considerable exposure times required at the operating temperature. Here the amount of precipitate strengthening was increased in variants to Inconel alloy 725 (IN725), a corrosion resistant alloy, to improve its elevated temperature mechanical strength. Additions of Nb or Ta coupled with a high temperature aging (HTA) heat treatment promoted the formation of γ" precipitates and grain boundary phases which led to significant increases in time to failure. The HTA increased the creep life of various alloy formulations as compared to the standard aging heat treatment with a maximum improvement of 371%. The Nb and Ta additions lowered the minimum creep rate (MCR) and had a similar effect on increasing creep life. The positive effect of the additions was more pronounced when coupled with the HTA which employed a higher temperature in the first step of the heat treatment to promote precipitate phase formation. The Ti/Al ratio was used to design alloys with preferential formation of ' or γ" precipitates. Compact morphology precipitates were formed in the alloys with a low Ti/Al ratio. While a low Ti/Al ratio was primarily associated with lower MCRs, the effect on the creep life was less evident than that of the HTA. By using additions of Nb or Ta and a HTA heat treatment, the creep life of IN725 for testing at 973 K (700 °C) and 483 MPa was improved by up to 256%.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Role of interfaces on phase formation during severe plastic deformation

The role of interfaces on phase formation during severe plastic deformation (SPD) was investigated using molecular dynamics simulations. It is found that dilute solute additions that segregate to interphase boundaries, and strengthen them, can greatly extend the solubility limits of the bounding phases at steady state, providing a novel approach to processing nanocomposite alloys by SPD. Here, the results are rationalized in terms of a modified effective temperature model, whereby increasing the interface strength leads to higher effective temperatures and correspondingly to higher solubilities. Comparison of the segregation coefficient at the interphase boundary with solubilities in the bounding phases illustrates the effective temperature model is self-consistent and comprehensive. Past experimental studies on severe plastic deformation are found consistent with these observations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of ZnO on the whiteness of white Portland cement clinker

The addition of ZnO to significantly improve the Hunter whiteness of white Portland cement (WPC) clinkers is introduced in this paper. The effects of ZnO on the whiteness of WPC were studied by chroma analysis, X-ray diffraction (XRD), the Rietveld method, hydration heat measurements and SEM-EDS. The results showed that adding ZnO increased the visible light reflectance, increased the brightness (L{sup ⁎}), and reduced the yellowness (b{sup ⁎}) of WPC clinker with high Fe{sub 2}O{sub 3}. Therefore, ZnO can increase the whiteness of WPC clinker. Zn was mainly distributed in the amorphous phase and unquantifiable crystalline phase (ACn), and then dissolved in the silicate phase. ZnO stabilized R-C{sub 3}S, reduced the crystallization of C{sub 3}A, and increased the ACn content. ZnO increased the amount of Fe in the ACn and minerals, thereby reducing the formation of C{sub 4}AF and improving whiteness. ZnO increased the accumulated heat of hydration but prolonged the induction period. This method provides a new approach for the WPC industry to broaden sources of raw materials and improve product quality.

36 MATERIALS SCIENCE↗
DOE OSTI2024

HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations

High-throughput ab initio calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron–phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different ab initio calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, in this work, we introduce a software package named “HTESP” (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthesis of Eu(HCOO) 3 and $\mathrm{Eu(HCOO)_3}$ • $\mathrm{(HCONH_2)_2}$ crystals and observation of their 5 D 0 → 7 F 0 transition for quantum information systems

Two stoichiometric metal-organic frameworks containing Eu 3+ cations are probed as candidates for photon-based quantum information storage. Synthesis procedures for growing 0.2 mm, rod-shaped Eu(HCOO) 3 and 1–3 mm, rhombohedral $\mathrm{Eu(HCOO)_3}$ • $\mathrm{(HCONH_2)_2}$ single crystals are presented with visible precipitation as soon as 1 h into heating for Eu(HCOO) 3 and 24 h for $\mathrm{Eu(HCOO)_3}$ • $\mathrm{(HCONH_2)_2}$. Room temperature and 1.4 K photoluminescence measurements of the 5 D 0 → 7 F J transitions of Eu 3+ are analyzed for both compounds. Comparisons of peak width and intensity are discussed along with the notable first report for both of the 5 D 0 → 7 F 0 transition, the hyperfine structure of which has potential use in quantum memory applications. Furthermore, the air instability of $\mathrm{Eu(HCOO)_3}$ • $\mathrm{(HCONH_2)_2}$ and the transformation of its photoluminescence properties are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Deconvoluting the Effect of Chromium and Aluminum on the Radiation Response of Wrought FeCrAl Alloys After Low-Dose Neutron Irradiation

FeCrAl alloys have been extensively investigated over the past decade as a candidate material for accident-tolerant fuel cladding in light water reactors. Here, we have completed a first of its kind study where Al and Cr concentrations are varied systematically under neutron irradiation to elucidate the post irradiation microstructural and mechanical response as a direct result of alloying content. Neutron irradiations were performed on alloys with composition Fe-(10-13)Cr-(5-7)Al in wt.% at temperatures of 214, 357, and 557°C to a dose of ~1.8 dpa (displacements per atom). Dislocation loop sizes and dispersion characteristics did not show strong compositional dependence. However, there were noticeable effects of composition on the dispersion of Cr-rich α'-precipitates, particularly a decrease in number density with increasing Al content or a decrease in Cr content. The present results confirm previous studies indicating the Cr concentration in these precipitates is lower than that expected in binary FeCr alloys and that Al can act as a destabilizing alloying element for the deleterious α'-phase.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Helium-bubble-enhanced disordering of intermetallic phase under irradiation

Understanding and controlling phase transformations in metals and alloys under irradiation is vital to the design of irradiation-tolerant materials. The L1 2 -ordered intermetallic phase in nickel-based superalloys provides superior high-temperature mechanical properties and corrosion resistance. Here, we studied the order-disorder transformation kinetics of an L1 2 -structured gamma-prime phase in nickel-based superalloy Rene N4 under krypton ion irradiation and the effect of pre-implanted helium gas bubbles on the kinetics of phase transformation. Furthermore, the presence of pre-implanted helium gas bubbles significantly enhances the order-disorder transformation of L1 2 -structured gamma-prime phase under irradiation at 300 °C. The evolution of pre-implanted helium gas bubbles under irradiation implies that helium gas bubbles could effectively trap irradiation-induced vacancies and impede the reordering process of anti-site defects in gamma-prime phase.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Transformation and twinning induced plasticity in metastable Ti-Mo alloys under high strain rate deformation

The development of metastable titanium (Ti) alloys provides an unprecedented opportunity to expand their use in plasticity and damage critical applications like protective structures. However, such applications require knowledge of quasi-static to dynamic mechanical behavior, which is currently lacking. Here we perform in-situ, ultrafast synchrotron x-ray diffraction during high strain rate (Kolsky) pressure bar testing in tension and post-mortem electron microscopy to study TRansformation Induced Plasticity (TRIP) and TWinning Induced Plasticity (TWIP) in metastable Ti-Mo alloys. Two alloys, namely Ti-12Mo and Ti-15Mo (wt.%), were selected for study having different β -phase chemical stabilities. TWIP was observed in both Ti-12Mo and Ti-15Mo by in-situ synchrotron diffraction during high strain rate testing. Post-mortem microstructural characterization also revealed the presence of TRIP in Ti-12Mo. TWIP in Ti-15Mo was found to under-perform in terms of total elongation compared to TRIP/TWIP in Ti-12Mo. Ti-12Mo exhibited an average elongation of 17% compared to only 12% for Ti-15Mo with deformation at 1000 s -1 . In conclusion, TRIP resulted in significantly finer microstructure evolution and alleviated local strain accumulations in Ti-12Mo, suggesting TRIP can be used to tune available strength/ductility combinations in metastable Ti alloys under high strain rate deformation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

P2-Type Moisture-Stable and High-Voltage-Tolerable Cathodes for High-Energy and Long-Life Sodium-Ion Batteries

P2-Na 0.67 Ni 0.33 Mn 0.67 O 2 represents a promising cathode for Na-ion batteries, but it suffers from severe structural degradation upon storing in a humid atmosphere and cycling at a high cutoff voltage. Here we propose an in situ construction to achieve simultaneous material synthesis and Mg/Sn cosubstitution of Na 0.67 Ni 0.33 Mn 0.67 O 2 via one-pot solid-state sintering. Here, the materials exhibit superior structural reversibility and moisture insensitivity. In-operando XRD reveals an essential correlation between cycling stability and phase reversibility, whereas Mg substitution suppressed the P2–O2 phase transition by forming a new Z phase, and Mg/Sn cosubstitution enhanced the P2–Z transition reversibility benefiting from strong Sn–O bonds. DFT calculations disclosed high chemical tolerance to moisture, as the adsorption energy to H 2 O was lower than that of the pure Na 0.67 Ni 0.33 Mn 0.67 O 2 . A representative Na 0.67 Ni 0.23 Mg 0.1 Mn 0.65 Sn 0.02 O 2 cathode exhibits high reversible capacities of 123 mAh g –1 (10 mA g –1 ), 110 mAh g –1 (200 mA g –1 ), and 100 mAh g –1 (500 mA g –1 ) and a high capacity retention of 80% (500 mA g –1 , 500 cycles).

25 ENERGY STORAGE↗
DOE OSTI2025

Electric Field’s Dueling Effects through Dehydration and Ion Separation in Driving NaCl Nucleation at Charged Nanoconfined Interfaces

Investigating nucleation in charged nanoconfined environments under electric fields is crucial for many scientific and engineering applications. Here we study the nucleation of NaCl from aqueous solution near charged surfaces using machine-learning-augmented enhanced sampling molecular dynamics simulations. Our simulations successfully drive phase transitions between the liquid and solid phases of NaCl. The solid phase is stabilized under electric fields, particularly at an intermediate surface charge density. We examine which physical characteristics drive the nucleation of NaCl from aqueous solutions and find that the removal of solvent water from Cl– at the solid precursor surface plays a more critical role than the accumulation of ions. Our simulations reveal the competing effects of electric fields on nucleation processes: they facilitate the removal of water, promoting nucleation, but also promote the separation of ion pairs, thereby hindering nucleation. Here, this work provides a framework for studying nucleation processes in nanoconfined environments under electric fields and provides physical insights for the design of electrochemistry materials.

Electric fields↗