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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al(FeB)2 by Materials Project

AlFe2B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Fe is bonded in a 10-coordinate geometry to four equivalent Al and six equivalent B atoms. All Fe–Al bond lengths are 2.60 Å. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–B bond lengths. Al is bonded in a 2-coordinate geometry to eight equivalent Fe and two equivalent B atoms. Both Al–B bond lengths are 2.27 Å. B is bonded in a 9-coordinate geometry to six equivalent Fe, one Al, and two equivalent B atoms. Both B–B bond lengths are 1.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(SeCl2)2 by Materials Project

AlCl4(Se)2 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four tetraselenetane molecules and eight AlCl4 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.14 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.06 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.16 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.09 Å. In the fourth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–2.00 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.43 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(SiO3)2 by Materials Project

Al(SiO3)2 is Low Tridymite-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Al–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to one Al and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(ClO2)3 by Materials Project

Al(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three Al(O2Cl)3 ribbons oriented in the (0, 0, 1) direction. Al is bonded in an octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.92 Å. O is bonded in a bent 120 degrees geometry to one Al and one Cl atom. The O–Cl bond length is 1.60 Å. Cl is bonded in a bent 120 degrees geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(SiO3)2 by Materials Project

Al(SiO3)2 is Low Tridymite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Coupled solute effects enable anomalous high-temperature strength and stability in nanotwinned Al alloys

Nanoprecipitates or grain refinement can effectively enhance the mechanical strength of Al alloys, but the room-temperature strengths of precipitation hardened and nanocrystalline Al alloys often fall below 1 GPa. Furthermore, they are largely plagued by precipitous mechanical softening at elevated temperature below 300°C, mostly due to degraded microstructural stability. Here, we report a mechanism of coupled solute effect in nanotwinned Al-Fe-Ti alloys that enables stability of nanograins up to 400°C and an unprecedented high-temperature flow stress of ~ 1.7 GPa at 300°C. The supersaturated Fe solutes in Al act as effective grain refiner, forming superstrong solid solution alloys. More importantly, empirical evidence combined with first principle calculations indicate that the Ti solutes delay the agglomeration of Fe solutes, thereby remarkably extending the temperature window for the stability of nanograins in nanotwinned Al alloys. Finally, this study highlights the opportunity to design ultrastrong and stable nanostructured alloys for potential high temperature applications via a coupled solute effect.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Microstructure and strengthening of Al-6Ce-3Ni-0.7Fe (wt%) alloy manufactured by laser powder-bed fusion

In this study, an Al-6Ce-3Ni-0.7Fe (wt%) alloy was fabricated via laser powder-bed fusion and its microstructure, thermal stability, tensile properties, and creep properties are investigated for two rapid-solidification rates with different eutectic spacings. For both faster- and slower-cooled states, the as-fabricated alloy mostly shows elongated grains with very fine eutectic networks (~40 nm lamellar width) comprising a high-volume fraction (~18 %) of intermetallic phases. Faster-cooled samples, however, display a less continuous eutectic network with finer spacing (~100 nm), leading to higher Orowan strengthening and therefore superior microhardness and yield stress up to ~350 °C. Upon aging (300 - 450 °C), micron-size Al 9 (Ni,Fe) 2 needle-like precipitates form within grains, and the Al 11 Ce 3 eutectic network spheroidizes, while retaining a submicron width and spacing, resulting in 33–37 % drop in microhardness after 144 h aging at 400 °C. Limited tensile ductility (~6 %) and creep ductility (~1-2 %) are measured for both faster- and slower-cooled alloys due to an inhomogeneous microstructure, where cavitation preferentially initiates at melt-pool boundaries, precipitate-free zones, and/or denuded zones, eventually leading to local fracture. Denuded zones, induced by stress, form due to diffusional flow with stress-dependent orientations, and are identified as microstructurally weak regions leading to strain localization. The present alloy does not show a significant difference in 300 °C creep resistance between: (i) tensile and compressive loading, (ii) faster- and slower-cooled samples, and (iii) continuous and spheroidized eutectics. Creep resistance at 300 °C is comparable to that of a Ce-richer Al-10.5Ce-3.1Ni-1.2Mn (wt%) alloy, despite the formation of denuded zones and needle-like Al 9 (Ni,Fe) 2 precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions

The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different temperatures was accurately predicted by means of cluster expansions that were fitted from first principles calculations. The vibrational entropic contribution of each configuration was determined from the bond length vs. bond stiffness relationships for each type of bond and the Gibbs free energy of the different phases was obtained as a function of temperature from Monte Carlo simulations. The predicted phase diagram was in excellent agreement with the currently accepted experimental one in terms of the stable (AlLi, Al 2 Li 3 , AlLi 2 , Al 4 Li 9 ) and metastable (Al 3 Li) phases, of the phase boundaries between them and of the maximum stability temperature of line compounds. In addition, it provided accurate information about the gap between Al 3 Li and AlLi solvus lines. Finally, the influence of the vibrational entropy on the correct prediction of the phase diagram is discussed. Overall, the methodology shows that accurate phase diagrams of alloys of technological interest can be predicted from first principles calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Plastic anisotropy and tension-compression asymmetry in nanotwinned Al–Fe alloys: An in-situ micromechanical investigation

The mechanical strength of commercial Al alloys rarely exceeds 700 MP. Recent studies show that nanotwinned Al alloys and other nanocolumnar metals exhibit superb mechanical behaviors but a discrepancy between tensile and hardness measurements often emerges and their orientation dependent deformation mechanisms remain unclear. Here, we inspect the mechanical response of columnar nanotwinned Al–Fe alloys with emphasis on response of grain boundaries to in-situ tension and compression tests along both in-plane and out-of-plane directions inside a scanning electron microscope. Our studies reveal ultra-high out-of-plane tensile and compressive stress, exceeding 1.8 GPa, and an in-plane tensile and compressive stress of 1.1 and 1.6 GPa, respectively. Post-mortem TEM analyses were performed to elucidate the orientation-dependent plastic anisotropy and tension-compression asymmetry in columnar nanotwinned Al–Fe alloys. This study provides an important forward step towards the understanding of deformation mechanisms in high-strength nanotwinned Al alloys and metals with nanocolumnar or non-equiaxed grains.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hierarchical microstructural parameters governing electrical and thermal conductivity in Al-based eutectic systems

Enhancing conductivity properties of aluminum alloys can drive superior performance and efficiency across diverse engineering applications, yet currently commercially available Al casting alloys are severely limited in electrical and thermal conductivity. There is a general understanding that the presence of any defects and alloying elements within Al will inevitably lower conductivity properties. However, there is a lack of comparative studies evaluating the intricate interplay between the microstructural parameters and conductivity properties across cast Al-based eutectic systems. Therefore, this study bridges this gap by conducting a comparative study across hypoeutectic alloy compositions consisting of 50 % primary Al and 50 % eutectic region to elucidate the key parameters that dictate conductivity properties. This research contributes to advancing the understanding of alloy design opportunities for high conductivity, high strength castable Al alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Strength mechanisms and tunability in Al-Ce-Mg ternary alloys enabled by additive manufacturing

Al-Ce-based alloys are promising candidates for additive manufacturing (AM) due to their hot-cracking resistance and because they do not require heat treatment to obtain precipitation strengthening. Rapid solidification rates enabled by AM methods can lead to enhanced mechanical properties; however, the strengthening mechanisms over large composition ranges were unclear. Here, combinatorial synthesis by directed-energy deposition (DED) and hardness measurements were used to rapidly map the composition-dependent strength of the ternary Al-Ce-Mg system. Tensile testing and microstructure characterization of selected compositions were performed to elucidate the compositional dependence of the strengthening mechanisms. Al 11 Ce 3 precipitates were present in all cases, and the maximum hardness (1.25 GPa) was measured for the Al-8Ce-10Mg composition. A combination of (i) Hall-Petch strengthening, based on the FCC-matrix-phase cell size; (ii) particle strengthening, based on Al 11 Ce 3 volume fraction and size; and (iii) solid-solution strengthening, based on Mg composition of the matrix phase, were used to account for the measured strengths. Vickers hardness is shown to correlate well with ultimate tensile strength in these alloys, highlighting the value of surface-based techniques for rapid screening.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A solid-state extrusion pathway extensible to upcycling aluminum scrap and end-of-life permanent magnets into ductile Al-6061/SmCo 5 structural magnetic composites

Permanent magnets offer strong potential for multifunctional structural components, but their inherent brittleness limits direct integration. Here, SolidStir® Extrusion (SSE) is used to embed SmCo5 powder into AA6061 in the solid state, and the resulting microstructure, interfacial chemistry, mechanical properties, and magnetic response are systematically characterized. SSE fragments the initial SmCo 5 powder into predominantly fine particles dispersed within an ultrafine Al matrix, with a volume fraction of ∼ 4–6 % in this proof-of-concept study. Interfacial reactions form a continuous Al–Co reaction layer, with local atomic-resolution indexing consistent with Al 13 Co 4 , together with Sm–Si-rich reaction products, while the matrix contains Sm–Co–Si-rich precipitates and Mg 2 Si, producing features from nanometers to micrometers. Compared with an Al extrudate, this architecture increases yield strength by ∼ 42 % and tensile strength by ∼ 31 %, while preserving uniform elongation, and it sustains work hardening in compression from 150 to 400 °C. The composite retained hard-magnetic behavior, with axial magnetization of 12.7 A·m 2 kg −1 at 6 T and intrinsic coercivity of 9.6 kOe. These findings demonstrate that SSE can produce Al-based load-bearing magnetic composites while preserving useful SmCo5 functionality.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Adsorption Mechanisms of Glyphosate on Ferrihydrite: Effects of Al Substitution and Aggregation State

Ferrihydrite is one of the most reactive iron (Fe) (oxyhydr)oxides in soils, but the adsorption mechanisms of glyphosate, the most widely used herbicide, on ferrihydrite remain unknown. Here, we determined the adsorption mechanisms of glyphosate on pristine and Al-substituted ferrihydrites with aggregated and dispersed states using macroscopic adsorption experiments, zeta potential, phosphorus K-edge X-ray absorption near-edge structure spectroscopy, in situ attenuated total reflectance Fourier transform infrared spectroscopy coupled with two-dimensional correlation spectroscopy, and multivariate curve resolution analyses. Aggregation of ferrihydrite decreases the glyphosate adsorption capacity. The partial substitution of Al in ferrihydrite inhibits glyphosate adsorption on aggregated ferrihydrite due to the decrease of external specific surface area, while it promotes glyphosate adsorption on dispersed ferrihydrite, which is ascribed to the increase of surface positive charge. Glyphosate predominately forms protonated and deprotonated, depending on the sorption pH, monodentate-mononuclear complexes (MMH 1 /MMH 0 , 77-90%) on ferrihydrites, besides minor deprotonated bidentate-binuclear complexes (BBH 0 , 23-10%). Both Al incorporation and a low pH favor the formation of the BB complex. The adsorbed glyphosate preferentially forms the MM complex on ferrihydrite and preferentially bonds with the Al-OH sites on Al-substituted ferrihydrite. In conclusion, these new insights are expected to be useful in predicting the environmental fate of glyphosate in ferrihydrite-rich environments.

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

Excitation functions of some deuteron-induced nuclear reactions on Al

Here, excitation functions of the reactions 27 Al(d,αp) 24 Na, 27 Al(d,2p) 27 Mg and 27 Al(d,p) 28 Al were measured by the activation technique up to deuteron energies of 37 MeV. The available experimental databases of the reaction products 27 Mg and 28 Al were extended and compared with the nuclear model calculations based on the code TALYS-1.8. Our measured data are reproduced well by the model calculations after adjustment of a few free input parameters. The cross-section ratio of the (d,αp) to (d,2p) process as a function of projectile energy was deduced from the measured data, and the result is interpreted in terms of competition between a proton and an α-particle emission.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on Al by Materials Project

Al is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Al is bonded to twelve equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlAl12 cuboctahedra. All Al–Al bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al by Materials Project

Al is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Al is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗