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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2020

Constraining the Temperature of Impact Melt from the Mistastin Lake Impact Structure Using Zircon Crystal Structures

Impact melt is a product of hyper-velocity impact events formed by the instantaneous melting of near-surface target rocks. Constraining the temperature of impact melt is vital to understanding its prograde heating and cooling history, which can have implications for inferring the environment of early Earth ~4.0 billion years ago when microbial life potentially arose. To date, only one datum on the initial impact melt temperature has been derived by Timms et al. These authors studied zirconia microstructures and crystallographic orientations that revealed the former presence of cubic zirconia, found in a black impact glass at the Mistastin Lake impact structure, Canada. The presence of cubic zirconia indicates a minimum temperature for the impact melt of >2370°C from the dissociation temperature of zircon to cubic zirconia and liquid SiO2. With only one temperature datum, it is still difficult to constrain the entire temperature range experienced during the impact melting process; from its instantaneous formation to thermal equilibrium with the “cold” clasts collected along the crater floor and walls. In addition, obtaining a temperature value from only one type of impactite limits the inferred temperature range, because each impactite experiences a different cooling history. In this study, we present a preliminary investigation of 61 zircon crystals, 14 of which are similar to those studied by Timms et al., from the Mistastin Lake impact structure. To acquire a more accurate temperature profile representative of impact melt, zircon crystals were collected from different types of impactites containing impact melt, including additional samples of the black impact glass studied by Timms et al.

Tolometti, G. D.↗
DOE OSTI2022

Processing and properties of hafnium-doped tin-modified lead zirconate titanate 95/5 ceramics

Niobium (Nb)-doped lead-tin-zirconate-titanate (PSZT) ceramics near the lead-zirconate-titanate 95/5 orthorhombic AFE-rhombohedral FE morphotropic phase boundary (PSZT 13.5/81/5.5 -1.6Nb) were prepared with up to 10 mol.% of hafnium (Hf) substituted for zirconium. The ceramics were prepared by a traditional solid-state synthesis route and sintered to near full density at 1150°C for 6 h in sealed alumina crucibles with self-same material as the lead vapor source. All compositions were ~98% dense with no detectable secondary phases by X-ray diffraction. The grain size was ~3 μm for all compositions, consisting of equiaxed grains with intergranular porosity. The compositions exhibited remnant polarization values of ~32 μC/cm 2 . Depolarization by the hydrostatic pressure-induced FE-AFE phase transition occurred at 310 MPa for all compositions, resulting in a total depolarization output of 32.4 μC/cm 2 for the PSZT ceramics. Evaluation of the R3c-R3m and R3m-Pm $\bar{3}$ m phase transition temperatures by impedance spectroscopy showed temperatures on heating ranging from 86 to 92°C and 186 to 182°C, respectively, for increasing nominal Hf content. Thermal hysteresis of the phase transitions was also observed in the ceramics, with the transition temperature on cooling being 1–4°C lower. The study demonstrated that the PSZT ceramics are relatively insensitive to variations in Hf content in the range of 0 to 10 mol.%.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Dissociation behavior of protons incorporated in yttrium doped barium zirconate

The dissociation behavior of protons incorporated in yttrium-doped barium zirconate (BZY20) was investigated via combination of in-situ diffuse reflectance Fourier transform infrared spectroscopy (FT-IR) and evolved gas analysis. The vicinities of dopant or host ions were considered as sites of proton dissolution. The temperature dependence of the dissociation of protons from each site was evaluated. Protons which were considered to have dissolved in the vicinity of dopant ions were easily removed and dissociated as water. On the other hand, those which dissolved in the vicinity of host ions were dissociated as hydrogen at high temperatures. Such dissociation behavior was also detected after using D{sub 2}O saturated gas for pre-treatment. These results suggest that some protons which dissolved in the perovskite oxide could dissociate as hydrogen without forming oxygen vacancies. (131words) - Graphical abstract: Different dissociation reactions of protons from yttria doped barium zirconate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Durable aluminate toughened zirconate composite thermal barrier coating (TBC) materials for high temperature operation

Research on advanced thermal barrier coating (TBC) materials capable of operating beyond 1200°C has primarily focused on the rare earth zirconate pyrochlores, particularly gadolinium zirconate (Gd 2 Zr 2 O 7 – GZO). The drawback of this material is a significant reduction in durability due to a low fracture toughness. This study investigates utilization of a thermodynamically compatible gadolinia alumina perovskite (GdAlO 3 – GAP) toughening phase to improve the durability of GZO. Dense pellets were fabricated to assess the material properties with minimal microstructural influence. Thermal stability, elastic modulus, hardness, indentation fracture resistance and erosion durability were evaluated for GZO, GAP, and composite pellets containing 10, 30, and 50 wt.% GAP. It was demonstrated that GAP and GZO are thermodynamically compatible through 1600°C and thus capable of operating well beyond the limits of traditional 7 wt.% yttria stabilized zirconia (YSZ). Grain sizes are maintained due to a lack of diffusion, and thus microstructural stability is enhanced. The GAP fracture toughness was shown to be over 2X that of GZO while exhibiting a lower elastic modulus and similar hardness. The 50:50 GZO-GAP composite exhibited a 63% reduction in the absolute erosion rate, demonstrating the immense toughening capabilities of this system. The implications for composite TBCs utilizing this system are discussed, along with future research.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ion beam irradiation of ABO4 compounds with the fergusonite, monazite, scheelite, and zircon structures

The effects of irradiation on CaWO4, SrWO4, BaWO4, YVO4, LaVO4, YNbO4, and LaNbO4 were investigated on thin crystals using 1.0 MeV Kr ions at 50-1000 K. All of the ABO4 compounds can be amorphized with calculated damage cross sections (σa = 1/Fc0) in the range of ~0.30-1.09 × 10-14 cm2 ion-1 at zero Kelvin. The analysis of fluence-temperature data returned critical temperatures for amorphization (Tc) of 311 ± 1, 358 ± 90, 325 ± 19, 415 ± 17, 541 ± 6, 636 ± 26, and 1012 ± 1 K, respectively, for the compounds listed above. Compared with previous in situ irradiation of ABO4 orthophosphate samples using 0.8 MeV Kr ions, the Tc values of LaVO4 and YVO4 are higher than those of LaPO4 and YPO4 by 82 K and 124 K, respectively. The Tc values of the three scheelite structures, CaWO4, SrWO4, and BaWO4, indicate that they are the most radiation tolerant compounds under these conditions. The A-B cation anti-site energies, EfAB, determined by DFT range from 2.48 to 10.58 eV and are highly correlated with the A-B cation ionic radius ratio, rA/rB, but are not correlated with Tc across the different structure types, suggesting that the formation and migration energies of Frenkel defects play a more important role in damage recovery in these compounds. We also discuss the role of cation and anion charge/iconicity as determined by DFT. ABO4 compounds with the zircon structure and B = P or V have a distinct advantage over those with B = Si as the damaged regions do not appear to be significantly affected by polymerization of (PO4) 3- or (VO4) 3- groups which might stabilize the amorphous fraction and ultimately lead to phase separation as observed in zircon (ZrSiO4).

amorphization↗
DOE OSTI2021

Chemical durability and surface alteration of lanthanide zirconates (A 2 Zr 2 O 7 : A = La-Yb)

Chemical durability of lanthanide zirconates (A 2 Zr 2 O 7 ) (A = La-Yb) under near-field environments is important for evaluating their application as potential nuclear waste forms. In this work, A 2 Zr 2 O 7 (A = La-Yb) are synthesized by spark plasma sintering with controlled microstructure and their chemical durability are evaluated in a nitric acid solution (pH = 1). Scanning transmission electron microscopy analysis reveals an amorphous passivation film either enriched with Zr or lanthanide. The complex chemistry of the passivation films can be correlated with a transition in corrosion mechanisms from a preferential release of lanthanide in La 2 Zr 2 O 7 to a preferential release of Zr in Er 2 Zr 2 O 7 and Yb 2 Zr 2 O 7 . These results suggest a dominant mechanism of incongruent dissolution and surface reorganization for the formation of passivation films. Strong correlations are identified between the leaching rates and cation ionic size, ionic potential, electronegativity differences between A-site cation and Zr, and bonding valence sum of oxygen, suggesting important impacts of structural and bonding characteristics in controlling chemical durability of lanthanide zirconates.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Sintering protonic zirconate cells with enhanced electrolysis stability and Faradaic efficiency

The emerging applications of steam electrolysis and electrochemical synthesis at 300–600 °C set stringent requirements on the stability of protonic ceramic cells, which cannot be met by Ce-rich electrolytes. A promising candidate is Ce-free BaZr 0.8 Y 0.2 O 3–δ , but its usage has long been hindered due to the high sintering temperatures required for protonic devices. Here we resolved the issue through a co-sintering process, in which the shrinkage stress of a readily sinterable support layer helps to densify the pure BaZr 0.8 Y 0.2 O 3–δ electrolyte membrane at low temperatures. This approach eliminates Ce and harmful sintering aids in the dense zirconate electrolyte membrane, thereby enhancing the Faradaic efficiency and electrochemical stability, especially under harsh operating conditions. Here, the protonic zirconate cells have exceptional performance and demonstrate stable high-steam pressure electrolysis up to 0.7 atm steam pressure, –2 A cm –2 current density and over 800 h of dynamic operation at 600 °C. Our processing breakthrough enables stabilized protonic cells for demanding applications in future energy infrastructure.

25 ENERGY STORAGE↗
DOE OSTI2016

The crystal structure and morphology of NiO-YSZ composite that prepared from local zircon concentrate of Bangka Island

In order to increase the economic value of local zircon concentrate from Bangka Island, NiO-YSZ was synthesized from Zirconia, ZrO{sub 2} that was prepared from local zircon concentrate. The NiO-YSZ composite was synthesized by solid state reaction method. XRD analysis equipped with Le Bail refinement was carried out to analyze the crystal structure and cell parameters of the prepared materials. The result showed that zirconia was crystallized in tetragonal structure with a space group of P42/NMC. Yttria-Stabilized-Zirconia (YSZ) was prepared by doping 8% mol yttrium oxide into zirconia and then sintered at 1250°C for 3 hours. Doping of 8% mol Yttria allowed phase transformation of zirconia from tetragonal into the cubic structure. Meanwhile, the composite of NiO-YSZ consists of two crystalline phases, i.e. the NiO with cubic structure and the YSZ with cubic structure. SEM analysis of the prepared materials shows that the addition of NiO into YSZ allows the morphology to become more roughness with larger grain size.

36 MATERIALS SCIENCE↗
DOE OSTI2017

High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO 4 and TmPO 4

Zircon-type holmium phosphate (HoPO 4 ) and thulium phosphate (TmPO 4 ) have been studied by single-crystal x-ray diffraction and ab initio calculations. We report on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The equation of state for both compounds is accurately determined. We have also obtained information on the polyhedral compressibility which is used to explain the anisotropic axial compressibility and the bulk compressibility. Both compounds are ductile and more resistive to volume compression than to shear deformation at all pressures. Furthermore, the elastic anisotropy is enhanced upon compression. Finally, the calculations indicate that the possible causes that make the zircon structure unstable are mechanical instabilities and the softening of a silent B 1u mode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Fundamental Studies of Tritium Solubility and Diffusivity in LiAlO 2 and Lithium Zirconates Pellets Used in TPBAR

Using atomistic level calculations, in this study, we propose to investigate the solubility and diffusivity properties of hydrogen isotopes in the blanket candidate materials (e.g. Li 2 O, LiAlO 2 , Li 2 ZrO 3 , Li 6 Zr 2 O 7 , Li 8 ZrO 6 , Li 4 SiO 4 , etc.) for TPBARs to enable tritium production in PWRs and to improve the performances of these components. With the knowledge of $3\atop{1}$T transport, the potential impact of the candidate performance mechanisms of the pellet materials can be evaluated computationally. Using results from our previously performed research on the electronic and thermodynamic properties of these ceramic materials, we will study the $3\atop{1}$T diffusivity and solubility in the abovementioned lithium ceramic materials. Lithium zirconates are stable at very high temperatures and have high densities and ion conductivities. These materials can also be used as pellets which may result in a better overall performance in TPBAR. Lithium zirconates contain lithium-rich phases, such as Li 6 Zr 2 O 7 , Li 8 ZrO 6 , which may result in a high 6 Li density to minimize the 6 Li enrichment. The focus of current research is to identify the mechanisms associated with atomic $3\atop{1}$T formation, diffusion, transport, deposition, and the kinetics at high temperature. For these purposes, we will employ first-principles density functional theory (DFT) and molecular dynamics (MD) simulations to perform our investigations.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS1983

Ion microprobe zircon geochronology of the Uivak Gneisses: Implications for the evolution of early terrestrial crust in the North Atlantic Craton

Ion microprobe U-Pb results for zircons from three Uivak I gneisses and one specimen of Uivak II gneiss, from the Saglek-Hebron area of Northern Labrador are reported. These results are compared with interpretations based on published conventional U-Pb zircon results and with conclusions about crustal evolution in the NAC derived from Rb-Sr, Sm-Nd and Pb-Pb isotopic studies.

Collerson, K. D.↗
NASA NTRS1988

U-Pb zircon geochronology and evolution of some Adirondack meta-igneous rocks

An update was presented of the recent U-Pb isotope geochronology and models for evolution of some of the meta-igneous rocks of the Adirondacks, New York. Uranium-lead zircon data from charnockites and mangerites and on baddeleyite from anorthosite suggest that the emplacement of these rocks into a stable crust took place in the range 1160 to 1130 Ma. Granulite facies metamorphism was approximately 1050 Ma as indicated by metamorphic zircon and sphene ages of the anorthosite and by development of magmatitic alaskitic gneiss. The concentric isotherms that are observed in this area are due to later doming. However, an older contact metamorphic aureole associated with anorthosite intrusion is observed where wollastonite develops in metacarbonates. Zenoliths found in the anorthosite indicate a metamorphic event prior to anorthosite emplacement. The most probable mechanism for anorthosite genesis is thought to be ponding of gabbroic magmas at the Moho. The emplacement of the anorogenic anorthosite-mangerite-charnockite suite was apparently bracketed by compressional orogenies.

Mclelland, J. M.↗
NASA NTRS2004

New Analyses of Diverse Hadean Zircon Inclusions from Jack Hills, Western Australia

The geological record is the only direct source of information regarding physical/chemical processes that may have ultimately been responsible for the origin of life. Known terrestrial rocks have ages that span from present day to approx. 4.0 Ga. This leaves a time gap of more than 500 Myr between lunar formation, and preservation of the oldest terrestrial crust. What were planetary conditions like wherein the prebiotic chemistry leading to life took place? The recent discovery of up to 4.37 Ga detrital zircons from Western Australia represents the only tangible record of the time period termed the Hadean Eon (4.5-4.0 Ga). Knowledge of the paragenesis of the oldest zircons potentially contributes information regarding the origin of the atmosphere, hydrosphere, continental lithosphere and the potential for life on the Hadean Earth.

D Trail↗
NASA NTRS2003

Ceramic with zircon coating

An article comprises a silicon-containing substrate and a zircon coating. The article can comprise a silicon carbide/silicon (SiC/Si) substrate, a zircon (ZrSiO.sub.4) intermediate coating and an external environmental/thermal barrier coating.

Wang, Hongyu↗
NASA NTRS2009

Timing of Crystallisation of the Lunar Magma Ocean Constrained by the Oldest Zircon

The presently favoured concept for the early evolution of the Moon involves consolidation of debris from a giant impact of a Mars sized body with Earth forming a primitive Moon with a thick global layer of melt referred to as the Lunar Magma Ocean1 . It is widely accepted that many significant features observed on the Moon today are the result of crystallisation of this magma ocean. However, controversy exists over the precise timing and duration of the crystallisation process. Resolution of this problem depends on the establishment of precise and robust key crystallisation time points. We report a 4417 6 Myr old zircon in lunar breccia sample 72215,195, which provides a precisely determined younger limit for the solidification of the Lunar Magma Ocean. A model based on these data, together with the age of the Moon forming giant impact, defines an exponential time frame for crystallisation and suggests formation of anorthositic crust after about 80-85% of the magma ocean was solidified. In combination with other zircon ages the 4417 +/- 6 Myr age also suggests that the very small (less than a few per cent) residual portion of the magma ocean continued to solidify during the following 300-500 m.y.

Nemchin, A.↗
DOE OSTI2016

CO Oxidation and Subsequent CO 2 Chemisorption on Alkaline Zirconates: Li 2 ZrO 3 and Na 2 ZrO 3

Here, two different alkaline zirconates (Li 2 ZrO 3 and Na 2 ZrO 3 ) were studied as possible bifunctional catalytic-captor materials for CO oxidation and the subsequent CO 2 chemisorption process. Initially, CO oxidation reactions were analyzed in a catalytic reactor coupled to a gas chromatograph, using Li 2 ZrO 3 and Na 2 ZrO 3 , under different O 2 partial flows. We found results clearly showed that Na 2 ZrO 3 possesses much better catalytic properties than Li 2 ZrO 3 . After the CO-O 2 oxidation catalytic analysis, CO2 chemisorption process was analyzed by thermogravimetric analysis, only for the Na 2 ZrO 3 ceramic. The results confirmed that Na 2 ZrO 3 is able to work as a bifunctional material (CO oxidation and subsequent CO 2 chemisorption), although the kinetic CO 2 capture process was not the best one under the physicochemical condition used in this case. For Na 2 ZrO 3 , the best CO conversions were found between 445 and 580 °C (100%), while Li 2 ZrO 3 only showed a 35% of efficiency between 460 and 503 °C. However, in the Na 2 ZrO 3 case, at temperatures higher than 580 °C its catalytic activity gradually decreases as a result of CO 2 capture process. Finally, all these experiments were compared and supported with theoretical thermodynamic data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Persistent Structure and Frustrated Magnetism in High Entropy Rare-Earth Zirconates

The configurational complexity and distinct local atomic environments of high entropy oxides remain largely unexplored, leaving structure-property relationships and the hypothesis that the family offers rich tunability for applications ambiguous. This work investigates the influence of cation size and materials synthesis in determining the resulting structure and magnetic properties of a family of high entropy rare-earth zirconates (HEREZs, nominal composition RE 2 Zr 2 O 7 with RE = rare-earth element combinations including Eu, Gd, Tb, Dy, Ho, La, or Sc). Here, the structural characterization of the series is examined through synchrotron X-ray diffraction and pair distribution function analysis, and electron microscopy, demonstrating average defect-fluorite structures with considerable local disorder, in all samples. The surface morphology and particle sizes are found to vary significantly with preparation method, with irregular micron-sized particles formed by high temperature sintering routes, spherical nanoparticles resulting from chemical co-precipitation methods, and porous nanoparticle agglomerates resulting from polymer steric entrapment synthesis. In agreement with the disordered cation distribution found across all samples, magnetic measurements indicate that all synthesized HEREZs show frustrated magnetic behavior, as seen in a number of single-component RE 2 Zr 2 O 7 pyrochlore oxides. These findings advance the understanding of the local structure of high entropy oxides and demonstrate strategies for designing nanostructured morphologies in the class.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Chemical durability of multicomponent lanthanide zirconate solid solutions

Multicomponent zirconate solid solutions A 2 Zr 2 O 7 (A= (Sm,Yb), (Sm,Yb,Gd), (Sm,Yb,Gd,Er), and (Sm,Yb,Gd,Er,Dy)) were synthesized through spark plasma sintering and their chemical durability was investigated via semi-dynamic leaching tests in pH = 1 nitric acid at 90°C. Incongruent dissolution occurred for all samples with the preferential elemental release of zirconium in all A 2 Zr 2 O 7 except for high entropy (Sm,Yb,Gd,Er,Dy)Zr 2 O 7 which displays a congruent release of the A-site elements and Zr. A strong positive correlation was found between the lanthanide elemental release rates and the A-site cation size disorder, whereas a negative correlation was observed between the elemental release rates and mixing entropy.

36 MATERIALS SCIENCE↗