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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 37 records · Page 2
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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 OSTI2021

Prediction of crystal structures and motifs in the Fe–Mg–O system at Earth’s core pressures

Abstract Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe–O, Mg–O, and Fe–Mg binary systems under pressure have been investigated, there are still very few studies of the Fe–Mg–O ternary system at relevant Earth’s core and super-Earth’s mantle pressures. Here, we use the adaptive genetic algorithm (AGA) to study ternary Fe x Mg y O z phases in a wide range of stoichiometries at 200 GPa and 350 GPa. We discovered three dynamically stable phases with stoichiometries FeMg 2 O 4 , Fe 2 MgO 4, and FeMg 3 O 4 with lower enthalpy than any known combination of Fe–Mg–O high-pressure compounds at 350 GPa. With the discovery of these phases, we construct the Fe–Mg–O ternary convex hull. We further clarify the composition- and pressure-dependence of structural motifs with the analysis of the AGA-found stable and metastable structures. Analysis of binary and ternary stable phases suggest that O, Mg, or both could stabilize a BCC iron alloy at inner core pressures.

Wang, Renhai↗
DOE OSTI2021

Modeling dark- and light-induced crystal structures and single-crystal optical absorption spectra of ruthenium-based complexes that undergo SO 2 -linkage photoisomerization

A family of coordination complexes of the type [Ru(SO 2 )(NH 3 ) 4 X] m+ Y n – (m, n = 1 or 2) exhibit optical switching capabilities in their single-crystal states. This striking effect is caused by the light-induced formation of SO 2 -linkage photoisomers, which are metastable if kept at suitably cool temperatures. We modeled the dark- and light-induced states of these large crystalline complexes via plane-wave (PW)- and molecular-orbital (MO)-based density functional theory (DFT) and time-dependent DFT in order to calculate their structural and optical properties; the calculated results are compared with experimental data. We show that the PW-DFT-based periodic models replicate the structural properties of these complexes more effectively than the MO-DFT-based molecular-fragment models, observing only small deviations in key bond lengths relative to the experimentally derived crystal structures. The periodic models were also found to more effectively simulate trends seen in experimental optical absorption spectra, with optical absorbance and coverage of the visible region increasing with the formation of the photoinduced geometries. The contribution of the metastable photoisomeric species more heavily focuses on the lower-energy end of the spectra. Spectra generated from the molecular-fragment models are limited by the geometry of the fragment used and the number of excited-state roots considered in those calculations. In general, periodic models outperform the molecular-fragment models owing to their ability to better appreciate the periodic phenomena that are present in these crystalline materials as opposed to MO approaches, which are finite methods. We thus demonstrate that PW-DFT-based periodic models should be considered as a more than viable method for simulating the optical and electronic properties of these single-crystal optical switches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗