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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.99 Å. There are three 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent 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/c space group. The structure is two-dimensional and consists of two Al(OH)3 sheets oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are three 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 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent 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 Cm space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. There are four 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 0.97 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 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent 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 orthorhombic Pbca space group. The structure is two-dimensional and consists of two Al(OH)3 sheets oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. There are three 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(CrB)2 by Materials Project

AlCr2B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to six equivalent B atoms. There are four shorter (2.17 Å) and two longer (2.19 Å) Cr–B bond lengths. Al is bonded in a distorted linear geometry to two equivalent B atoms. Both Al–B bond lengths are 2.27 Å. B is bonded in a 9-coordinate geometry to six equivalent Cr, one Al, and two equivalent B atoms. Both B–B bond lengths are 1.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (1, 0, 0) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. There are three 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 0.99 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(CN)3 by Materials Project

Al(CN)3 is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Al(CN)3 clusters. Al3+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Al–N bond lengths are 1.97 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Al3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ferromagnetic Atomic d ‐ p Orbital Hybridization for Promoting Al‐S Batteries

Rechargeable aluminum‐sulfur batteries (Al‐S) are emerging as a promising alternative energy storage system beyond lithium‐ion batteries due to their high energy density, abundant material resources, and economic efficiency. However, their practical application remains challenged by sluggish conversion kinetics, polysulfide shuttling, and low sulfur cathode utilization. While extensive studies have focused on enhancing polysulfide adsorption through catalytic strategies, the roles of electronic structure in dictating catalytic performance remain underexplored. Here, this work unveils the critical effect of unpaired electronic structure on the catalytic performance of single atom ferromagnetic transition metals through a systematic evaluation of three typical atomically dispersed ferromagnetic single atoms—Fe, Co, and Ni—supported on porous carbon (denoted as PC‐SAFAs). Comprehensive characterizations and density functional theory (DFT) calculations reveal that the PC‐SAFe catalysts, exhibiting the highest spin polarization arising from unpaired electrons, demonstrate the strongest interactions with polysulfide, thereby facilitating rapid and reversible polysulfide conversion reactions. Consequently, Al‐S batteries incorporating the optimized PC‐SAFe cathode achieve an impressive specific capacity of 508.8 mAh g −1 at 1.0 A g −1 after 500 cycles, along with much improved rate capability. In conclusion, this work provides a deeper understanding of the role of electronic structure in catalytic chemistry, and offers new insights for developing high‐performance Al‐S batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Boron-Made N 2 : Realization of a B$\equiv$B Triple Bond in the B 2 Al 3 – Cluster

Until now, all B≡B triple bonds have been achieved by adopting two ligands in the L→B≡B←L manner. Herein, we report an alternative route of designing the B≡B bonds based on the assumption that by acquiring two extra electrons, an element with the atomic number Z can have properties similar to those of the element with the atomic number Z + 2. Specifically, we show that due to the electron donation from Al to B, the negatively charged B≡B kernel in the B 2 Al 3 – cluster mimics a triple N≡N bond. Comprehensive computational searches reveal that the global minimum structure of B 2 Al 3 – exhibits a direct B–B distance of 1.553 Å, and its calculated electron vertical detachment energies are in excellent agreement with the corresponding values of the experimental photoelectron spectrum. Chemical bonding analysis revealed one σ and two π bonds between the two B atoms, thus confirming a classical textbook B≡B triple bond, similar to that of N 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Formation enthalpies of Al–Mn–Pd and the structure of the i-AlMnPd quasicrystal

Abstract This paper reports formation enthalpies of phases in the Al–Mn–Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase diagrams of the ternary and its binary alloy subsystems (Al–Mn, Al–Pd, and Mn–Pd), as well as additional reported or hypothetical structures. Icosahedral and decagonal quasicrystalline approximants are among the structures that we predict to be stable, or nearly so. Our results suggest the need for careful experimental reexamination of phase stability in each of the alloy systems, in tandem with further efforts to refine crystallographic and ab-initio structures.

17 WIND ENERGY↗
DOE OSTI2021

Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni 3 Al-based γ' phase

The ordered L1 2 γ' Ni 3 Al intermetallic inclusions are routinely used as strengthening constituents in Ni-based superalloys and recent high-entropy alloys. As there are different metallic elements relative to the alloy matrix, the composition of γ' phase inclusions usually suffers some variations. In this work, we studied the elemental partition and its influence on atomic transport properties in a model (NiCo) 3 Al γ' phase with chemical and structural disorder. Combining the Monte Carlo and molecular static techniques, we first determined the elemental distribution in such compositionally-complexed γ' phase. The results suggest that Co tends to segregate, which profoundly influences defect energetics and diffusion properties. By modeling thermally activated diffusion by molecular dynamics, we found that chemical disorder induced by Co can enhance vacancy diffusion while significantly suppress diffusion via interstitial atom migration, as compared to the stoichiometric γ' Ni 3 Al. We further reveal that these observations are closely related to the defect energetics in these systems. Furthermore, our results explain the effects of disorder, long- and short-range orders on the diffusion properties in multicomponent intermetallic alloys, which helps to understand the stability and, thus, γ'-phase-assisted strengthening at different conditions including annealing and irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomic structures of interfacial solute gateways to θ' precipitates in Al-Cu alloys

Many materials employed in critical structural applications depend upon metastable strengthening precipitates that transform or dissolve at elevated temperatures. Herein, aberration-corrected scanning transmission electron microscopy and first-principles calculations are used to accurately determine the atomic structure of the highly mobile, semi-coherent precipitate interfaces that control this process in the classic θ' (Al 2 Cu) precipitate in the Al-Cu system. Semi-coherent {110} interfaces are found to be composed of an array of unexpected misfit dislocations that are arranged in two different structural units. Dislocations accommodate nearly all of the misfit between the Al matrix and strengthening phase. Cu is observed to segregate to the compressed edge of the dislocation cores at specific sites in this interface. First-principles calculations revealed the energetic landscape that facilitates these sites to become entry and exit gateways of Cu atoms in this semi-coherent interface. In conclusion, this investigation reveals critical features within semi-coherent interfaces that determine the thermal stability of precipitation-hardened alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cavitation-resistant intergranular precipitates enhance creep performance of θ'-strengthened Al-Cu based alloys

Tensile and compressive creep properties of a quaternary Al-Cu-Mn-Zr (ACMZ) alloy and its commercial counterpart (Al-Cu-Mn-Zr with Ni, Co and Sb additions, RR350) are investigated at 300°C. At low stresses up to 30 MPa where diffusional creep dominates, creep resistance is the same in tension and compression and RR350 deforms more slowly than ACMZ, consistent with RR350 alloy's larger linear fraction of intergranular precipitates (Al7Cu2(NiFe) and Al9FeNi for RR350 vs. θ-Al2Cu for ACMZ) and a reduced fraction of precipitate-free zones near grain boundaries. At stresses between 30 and 80 MPa, dislocation creep with a stress exponent n ~ 3 becomes rate-limiting in compression, which is expected to be controlled by θ' precipitates within the grain bulk. By contrast, in tension, enhanced creep rate and higher apparent stress exponents are measured, consistent with cavitation at intergranular precipitates becoming increasingly dominant as the stress increases. In the dislocation creep regime, RR350 alloy is again more creep resistant than ACMZ alloy, which is related to three mechanisms (i) a reduced fraction of softer precipitate-free zones, (ii) more effective load transfer to intergranular precipitates, and (iii) reduced cavitation. A model for cavitation is applied to calculate tensile creep rates from compressive creep rates and the model successfully predicts the improved tensile creep resistance of the RR350 alloy. Overall, the present investigation underscores the importance of intergranular grain boundary precipitates, in addition to strengthening θ' precipitates, in enhancing the creep resistance of Al-Cu alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effects of chemical segregation on ductility-anisotropy in high strength Fe-Mn-Al-C lightweight austenitic steels

Ductile Fe-Mn-Al-C lightweight steels offer great potential as high specific strength materials for weight critical applications. In the present work, very high yield (~1 GPa) and ultimate tensile strength levels (~1.5 GPa) were obtained along the rolling and transverse directions of Fe-30Mn-8.5Al-0.9Si-0.9C-0.5Mo (wt.%), with high tensile elongation to failure of ~35%. This excellent mechanical behavior was attributed to the nanoscale, ordered κ-carbide precipitates formed during aging after rolling. However, tensile ductility was not isotropic through all directions of the rolled plate. In particular, the ductility was consistently lower than 5% true strain along the normal direction. Upon detailed microstructural investigations, micro-scale lamellar chemical micro-segregation bands were detected, which caused the observed anisotropic embrittlement along certain plate directions. These bands resulted in low failure strains along the normal direction since it is oriented perpendicular to these chemical segregation bands, resulting in a failure type reminiscent of delamination-induced cleavage fracture. Chemical segregation causes an inhomogeneous κ-carbide precipitate distribution upon aging, producing more pronounced mechanical anisotropy after peak-aging as compared to the solution heat treated samples. Surprisingly, deformation twinning was observed after tensile deformation of solution-heat treated specimens via electron-backscatter diffraction experiments, which is anomalous for a high stacking faulty energy (SFE) material. Further, it was proposed that chemical micro-segregation promotes locally different SFE regions, leading to deformation twinning in this nominally high SFE material. Overall, this work demonstrates the effects of chemical segregation on mechanical properties and microstructural evolution in a high performance, lightweight Fe-Mn-Al-C steel.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Diffusion, atomic transport, and ordering in Al-Zr alloys: FCC and liquid phases

Additive manufacturing of materials with controlled microstructure demands knowledge of atomic scale properties near the solid-liquid transition state. Many of these properties are not affordable by experimental techniques and computer modeling is the possible solution to the problem. In this paper, we present the results of an extended atomistic study of intrinsic atomic transport due to vacancy diffusion in FCC and L12 solid phases and diffusion in the liquid phase of Al-Zr alloys. A deceleration of the overall self-diffusion was observed when Zr was added to Al. The effect was stronger in the solid and weaker in the liquid. Additionally, the effect was strongly temperature dependent in the solid phases, but not in the liquid. Atomic transport was chemically biased: transport of Zr atoms was significantly slower than that of Al atoms, and this bias effect was stronger in the solid phases. The overall diffusion and chemical ordering processes in the liquid state were five to six orders in magnitude faster than in the solid. Chemical short-range order parameters in the liquid saturated at values close to those in the ordered L12 structure of Al3Zr. Chemical and structural ordering in the solid phases was negligible over the modeled microsecond time scale. Here, the results are discussed in view of optimizing additive manufacturing parameters for the controlled formation of metastable L1 2 precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Additively manufactured Al-Ce-Ni-Mn alloy with improved elevated-temperature fatigue resistance

Here, the high cycle fatigue behavior of an additively manufactured (AM) Al-10.5Ce-3.1Ni-1.2Mn wt% alloy was evaluated at 350 °C. The measured fatigue strength of 50 MPa at this temperature is comparable to the most fatigue resistant wrought Al alloys (2618-T6 and 7079-T6) at 315 °C. Refinement of pore populations through advanced AM processing in the examined alloy led to oxide inclusions becoming dominant fatigue crack initiation sites. The distribution of microstructural features that determine crack initiation was measured by X-ray computed tomography and served as input to make fatigue strength model predictions with various methodologies. A Monte-Carlo based approach that was previously applied to predict the fatigue strength of cast aluminum alloys through pore size distributions yielded accurate predictions for the fatigue strength of this AM alloy. Given the tunability of defect distributions in AM alloys, the sensitivity of the Al-Ce-Ni-Mn alloy fatigue behavior to defect distributions and outstanding elevated-temperature fatigue resistance of this alloy; the results together suggest the possibility of a new generation of fatigue-resistant alloys produced by the additive manufacturing route.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effects of mechanically alloying Al 2 O 3 and Y 2 O 3 additives on the liquid phase sintering behavior and properties of SiC

In order to improve the sintering of SiC, mixtures of Al 2 O 3 and Y 2 O 3 powders are commonly included as sintering additives. The aim of this work was to use mechanically alloyed Al 2 O 3 –Y 2 O 3 mixtures as sintering additives to promote liquid phase sintering of SiC using spark plasma sintering. The results showed that milling reduced the particle size of the powders and led to the formation of complex oxide phases (YAP, YAM, and YAG) at low temperatures. As the ball milling time increased, the mass loss of specimens sintered with mechanically alloyed Al 2 O 3 –Y 2 O 3 mixtures decreased, and accordingly the relative density increased. However, the hardness and flexural strength of sintered SiC specimens first increased and then decreased. Because the specimens prepared with oxides milled for a long time contained too much YAG/YAP and accordingly too much liquid at sintering temperature. This negatively affected the mechanical properties of the SiC specimens because of the increased volume of the complex oxide phases, which have inferior mechanical properties to SiC, in the sintered specimens. In conclusion, when the ball milling time was 6h, the hardness (24.02 GPa) and flexural strength (655.61 MPa) of the SiC specimens reached maximum values.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Temperature Effects on Interdiffusion of Al and U-Mo under Irradiation

A high-energy Xe ion irradiation experiment was conducted to investigate the temperature dependence of interdiffusion in bilayer Al-UMo samples under irradiation. The amount of interdiffusion achieved at a fixed dose with the increase of temperature showed a clear transition at 175 degrees C (with an estimated error in the range of ± 10 degrees C) from temperature-independent to temperature-dependent behavior. The activation energy derived from the curve of interdiffusion quantity vs. irradiation temperature is 0.77 ± 0.16 eV. This information has been utilized to understand the temperature effect on the interdiffusion process that occurred at the interfaces of U-Mo particles and the Al matrix in U-Mo/Al dispersion fuels, whose magnitude significantly impacts the fuel's performance. Although this temperature effect was deemed important, it cannot be examined directly using in-pile irradiation data, as fuel temperatures cannot be measured in reactor irradiation and are highly correlated with fission rate and thermal conductivity evolution. To connect the knowledge accumulated from ion irradiation with in-pile irradiation data, simulation of a full-sized U-Mo/Al dispersion fuel plate irradiated in the FUTURE test in the BR2 reactor was performed with the Dispersion Analysis Research Tool (DART), a dispersion fuel performance code. DART is equipped with an interaction or interdiffusion layer (IL) growth correlation formulated to describe the temperature dependence of ion mixing results. The agreement between calculated and measured fuel meat constituent volume fractions and swelling data demonstrated that the temperature effect on in-pile Al-UMo interdiffusion is well captured with the correlation. In this case, the fitted activation energy is 0.70 eV. Considering the uncertainties associated with the ion irradiation data, the activation energy obtained from in-pile data fitting is in accord with that from ion irradiation results.

36 MATERIALS SCIENCE↗