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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 19 records
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 OSTI2024

The seventh blind test of crystal structure prediction: structure generation methods

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.

Chemistry↗
DOE OSTI2024

CSD 2374310: Experimental Crystal Structure Determination

An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Cell Parameters↗
NASA NTRS1967

Theoretical studies on the relationship between the thermionic work functions of refractory-metal intermetallic compounds and their electronic and crystal structures Final summary report

The Group VIA-Re binary systems are characterized by the presence of several intermediate phases. The u phase is present in all of the systems, but the a-Mn phases occur in only the Mo-Re and W-Re systems. The occurrence of these intermediate phases appears to be governed largely by electronic factors and is predictable on the basis of electron/atom ratio. The thermionic work functions of the intermediate phase materials were experimentally determined. function and the screening of the outermost electrons in the Group VIA metals was found. A correlation between the work As might be expected for purely metallic substances, the work functions were relatively high, in the range 4. 5 to 5. 0 eV, and in each case were bracketed by the work functions of the pure constituents. A discontinuous change in the average work function with composition is proposed, based on a thermodynamical treatment of the electron vapor.

REFRACTORY METAL↗
DOE OSTI2025

Synthesis and Crystal Structures of Alkali (Na, Rb, Cs) Iron Phosphate Crystals

Three alkali-containing diphosphate crystals of A FeP 2 O 7 (A = Na, Rb, Cs) were synthesized through melt-crystallization. The crystal structures were determined using single-crystal X-ray diffraction (XRD) data. The synthesized diphosphates crystallized within the P 2 1 /c space group, and the structural parameters were compared to literature data of other A FeP 2 O 7 crystals within the P 2 1 /c space group.

36 MATERIALS SCIENCE↗
NASA NTRS1968

Crystal structure analysis of intermetallic compounds

Study concerns crystal structures and lattice parameters for a number of new intermetallic compounds. Crystal structure data have been collected on equiatomic compounds, formed between an element of the Sc, Ti, V, or Cr group and an element of the Co or Ni group. The data, obtained by conventional methods, are presented in an easily usable tabular form.

Conner, R. A., Jr.↗