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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Microstructure and creep properties of cast near-eutectic Al–Ce–Ni alloys

This study investigates the as-cast and aged microstructures, thermal stability, ambient temperature strengthening, and creep resistance of three ternary Al–Ce–Ni alloys (wt%): near-eutectic Al–10Ce–5Ni (with both eutectic and hypoeutectic regions), hypoeutectic Al-7.5Ce-3.75Ni (with numerous primary Al dendrites), and hypereutectic Al-12.5Ce-6.25Ni (with coarse, blocky primary Al3Ni and Al11Ce3 precipitates and some primary Al dendrites). Depending on the alloy composition and local solidification conditions, the following eutectic morphologies are found: (i) coarse Al–Ce eutectic colonies where Al 11 Ce 3 is in the form of “Chinese script”, (ii) intermingled regions of binary Al–Ce and Al–Ni eutectic colonies, with finer Al 3 Ni and Al 11 Ce 3 fibers, (iii) large ternary eutectic colonies, where the binary Al 3 Ni and Al 11 Ce 3 phases are alternating or intertwining within the individual, fine fibers (diameters of ~60–170 nm, depending on solidification rates), and (iv) ternary eutectic zones (between primary Al dendrites), where fine Al 3 Ni and Al 11 Ce 3 build up a 3D-interconnected network. The high volume fraction of intermetallic phases and extremely fine eutectic spacing/fiber diameter both contribute to high ambient strengthening (higher as-cast microhardness than binary Al–Ce or Al–Ni), and also provide enhanced creep resistance at 300 and 350 °C. Additionally, the alloys are coarsening-resistant up to 425 °C for extended periods, with a gradual decrease in microhardness. The alloys aged at 400 °C to 1050 h show fiber fragmentation and coarsening of the resulting particles, with the faster-diffusing Ni driving more rapid coarsening of the Al 3 Ni particles which engulf finer, more stable Al 11 Ce 3 particles. Severe overaging (performed at 590 °C for 24 h) leads to Al 3 Ni and Al 11 Ce 3 spheroids which remain submicron-sized in eutectic colonies, but micron-sized at colony boundary and at Al dendrite-eutectic interface. Creep resistance at 300 °C of overaged Al–10Ce–5Ni remains substantial, consistent with load-transfer based composite strengthening being an important strengthening mechanism in these alloys, making them excellent candidates for replacement of heavier steel or titanium parts operating under stress up to 300 °C.

36 MATERIALS SCIENCE↗
NASA NTRS2014

Reply to Comment by Cole-dai Et Al. on "Climatic Impact of the Long-lasting Laki Eruption: Inapplicability of Mass-independent Sulfur Isotope Composition Measurements"

Here we respond to the comments by Cole-Dai et al. [2014] on our article Schmidt et al. [2012]. Specifically, in response to section 2 of their reply, we argued in Schmidt et al. [2012] that based on previously published estimates of the volatile release height during the 1783-1784 C.E. Laki eruption, the lack of a sulfur massindependent fractionation (MIF) anomaly is expected. In other words, no previous study on Laki ever argued that this eruption emitted SO2 into altitudes >13-15 km. In section 2.3, Cole-Dai et al. [2014] argue that the nonzero Δ33S value of their Laki sample 1 may be explained by a short-lived explosive phase at Laki during which volatiles reached the stratosphere. In Schmidt et al. [2012] in section 2, we argued in agreement with Cole-Dai et al. [2014] (section 3.1) that for a MIF anomaly to be preserved, the Laki volatiles would have had to be emitted in >20 km altitude. Our main point is that eruption column heights >20 km are unlikely based on the historical accounts and plume-rise modeling for the Laki eruption [Stothers et al., 1986; Woods, 1993; Thordarson and Self, 2003]. In Schmidt et al. [2012], we argued that to deduce a short-lived climatic impact of the Laki eruption based on the lack of a MIF anomaly and the length of the sulfate deposition in Greenland ice cores may be misleading because the climatic impact will outlast the radiative forcing of the Laki aerosol cloud. Cole-Dai et al. [2014] acknowledge the latter in their reply in section 4.2. We agreewith Cole-Dai et al. [2014] in that themagnitude and length of the climatic impact during the winter of 1783-1784 depends on the altitude of the volatile release during the eruption (sections 2.3 and 4.2). However, even if we assumed that during Laki all sulfur dioxide (SO2) would have been released in the troposphere, then the aerosol cloud would still be present in the upper troposphere during March 1784, as is evident from independent model simulations of this "tropospheric-only" scenario [Stevenson et al., 2003]. We acknowledge that there is uncertainty on the volatile release height for Laki; however, it is worth considering that those climate model simulations that used an injection altitude between 9 km and 13 km for the Laki SO2 [Highwood and Stevenson, 2003; Oman et al., 2006a, 2006b; Schmidt et al., 2012] best match the observed temperature changes during summer of 1783 [Angell and Korshover, 1985; Brázdil et al., 2010; Briffa et al., 1998; D'Arrigo and Jacoby, 1999; Jacoby et al., 1999; Kington, 1988; Manley, 1974; Parker et al., 1992; Thordarson and Self, 2003]. Based on these model simulations, a climatic impact during the winter of 1783-1784, albeit weaker than during the climactic phases of Laki, is expected (and our argument here does not exclude the role of natural variability in contributing to the cold winter of 1783-1784 as discussed in Schmidt et al. [2012]). Therefore, we continue to argue that for high-latitude eruptions such as Laki, the applicability of sulfur isotopic measurements to interpret the climatic relevance has yet to be demonstrated. Itmay transpire that the interpretation of MIF signals for the climate-relevance of an eruption is valid and unambiguous only for short-lived explosive eruptions in the tropics. In terms of the processes producing a MIF anomaly (section 3.3 in Cole-Dai et al. [2014]), the works by Hattori et al. [2013] and Ono et al. [2013] suggest that there are remaining issues not discussed by Cole-Dai et al. [2014], for instance, self-shielding of SO2 due to high column densities typical for eruptions of Pinatubo-scale and greater, and the preservation of the MIF signature in general.

general circulation model↗
DOE OSTI2024

Thermodynamics of Tritium Trapping by Point Defects in Intermetallic Al 12 (TM) 2.35 Aluminide Coating Phase

Density functional theory simulations have been carried out to investigate the potential for tritium trapping by metal vacancies in intermetallic Al 12 (TM) 2.35 phase (TM = Fe, Cr, and Ni) as function of temperature and tritium partial pressure. It was found that tritium could be favorably trapped by Fe and Ni vacancies and not favorably trapped by Al and Cr vacancies. However, due to the presence of partially occupied Al sites in bulk Al 12 (TM) 2.35 , leading to the approximate number of ~255 Al atoms in the unit cell, 86 sites were found energetically favorable to the creation of an Al vacancy. While adding a tritium atom in an Al vacancy is not energetically favorable, the tritiated defect still has a negative Gibbs free energy because the energy gain for creating an Al vacancy overcome the energy cost of adding the tritium species. Based on the calculated Gibbs free energy, the first tritiation of a metal vacancy, at conditions relevant to in-reactor operations, should be more favorable for Al, followed Fe, Ni, and Cr vacancies. By comparing the behavior of tritium in Al 12 (TM) 2.35 with previously studied Fe-Al coating phases (i.e., FeNiAl 5 , Fe 4 Al 13 , and Fe 2 Al 5.6 ), we found that there is a correlation between interstitial tritium solubility and the potential for vacancy trapping. The current trend suggests that if the insertion of an interstitial tritium cost more than 0.3 eV, then trapping by metal vacancies should be preferred. By combining the simulations results obtained to date, we noticed different trapping mechanisms of tritium in the Al coating. Tritium is mostly trapped by Fe and Ni vacancies in the outer Fe-Al coating phase Al 12 (TM) 2.35 while tritium should be preferentially trapped by Al and Fe vacancies for the inner Fe-Al coating phases (FeNiAl 5 , Fe 4 Al 13 , Fe 2 Al 5.6 ). Altogether, these studies show that tritium interacts differently with the various Fe-Al aluminide phases, they also suggest that tritium trapping and retention could be more efficient if metal defects are present and if the solubility of interstitial tritium in the different phases is low.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Heterogeneous phase transformation pathways in additively manufactured Al-Ce-Mn alloys

Heat treatment of additively manufactured Al-Ce based multicomponent alloys leads to complex microstructure evolution. In this research, the ability to extend the phase transformation theories involving nucleation of a product phase from a heterogeneous multi-phase microstructure typical to that of additively manufactured samples is explored. The Al-10Ce-8Mn (wt%) was used as a model alloy system. Under additive manufacturing conditions different solidification microstructures were obtained due to spatial and temporal variations of thermal gradients (G) and liquid-solid interface velocities (R) within a given melt pool. Near the melt pool boundary (high G and low R, referred as MPB region), initially, Al 20 Mn 2 Ce forms from the liquid followed by a eutectic of FCC Al and Al 11 Ce 3 . In the melt pool interiors (low G and high R referred as ES region) a eutectic structure between FCC Al and Al 20 Mn 2 Ce is observed. During subsequent heat treatments, the MPB and ES regions transform into different sets of microstructures. In the MPB region, a fine globular microstructure containing FCC Al, Al 11 Ce 3 , Al 6 Mn, and Al 12 Mn results from the decomposition of Al 20 Mn 2 Ce. In the ES region a faceted Al 51 Mn 7 Ce 4 plate phase results from the decomposition of Al 20 Mn 2 Ce. The formation of the Al 51 Mn 7 Ce 4 phase within the eutectic microstructure at the boundaries of FCC Al and Al 20 Mn 2 Ce has not been reported in the literature. Further, these two distinct phase transformation pathways are rationalized based on the role of driving force on the nucleation of (Al 6 Mn) and/or metastable intermetallic (Al 51 Mn 7 Ce 4 ) phases at the interface of aluminum (FCC) and the non-equilibrium intermetallic (Al 20 Mn 2 Ce) phases.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The CAI Database: 26 Al– 26 Mg Isotope Systematics

We present a publicly available calcium–aluminum-rich inclusion (CAI) database that focuses on the initial 26 Al/ 27 Al 0 ratio in CAIs, designed in a way that researchers in cosmochemistry and astrophysics may find useful. To date, the database contains 497 CAIs from 75 peer-reviewed papers. The CAIs are from all chondrite groups and cover different CAI types, textures, and sizes. The database includes the paper; the host meteorite; the CAI name and type; the 26 Al/ 27 Al 0 , δ 26 Mg$^*_0$, and δ 25 Mg values and their uncertainties; the number of regression points; the maximum 27 Al/ 24 Mg; the mean-squared weighted deviation; the CAI size; and CAI descriptions. We grouped the CAIs in different ways to discuss 26 Al/ 27 Al 0 ratio distributions with implications for the CAI formation timeline. Overall, we agree with previous authors that CAIs have a bimodal 26 Al distribution: CAIs with robust isochrons (n = 151) have a median 26 Al/ 27 Al 0 = 4.8 × 10 −5 (with a 1σ standard error of 0.1), while those with isotopic anomalies (n = 87) have a median 26 Al/ 27 Al 0 = 0.3 × 10 −5 (with a 1σ standard error of 0.2). However, the large standard deviation of both groups (1.3 and 2.3, respectively) indicates that the 26 Al/ 27 Al 0 values scatter significantly within each population. CAI types and groups can have distinct 26 Al/ 27 Al 0 and δ 26 Mg$^*_0$, but the unmelted inclusions (n = 33) have the highest median 26 Al/ 27 Al 0 = 5.1 × 10 −5 and a low median δ 26 Mg$^*_0$ = −0.05‰. We find slightly different 26 Al/ 27 Al 0 distributions between CAI chondrite types, but no differences between petrographic types or sizes. These observations can help us to understand CAI formation in the context of astrophysical models.

Astronomy and AstroPhysics↗
DOE OSTI2024

Combining solution-, precipitation- and load-transfer strengthening in a cast Al-Ce-Mn- Sc -Zr alloy

Here, a cast Al-9Ce-0.75Mn-0.18Sc-0.12Zr (wt%) alloy is designed to combine three strengthening phases: (i) micron-scale Al 11 Ce 3 platelets formed during eutectic solidification, (ii) nano-scale L1 2 -Al 3 (Sc,Zr) precipitates formed during aging, and (iii) Mn in solid solution in the α-Al matrix. Microstructural analyses by SEM, TEM, and atom-probe tomography reveal that Mn remains in solid solution in the as-cast alloy, providing solution strengthening with no influence on the eutectic Al-Al 11 Ce 3 microstructure, which provides precipitation- and load-transfer strengthening. During long-term over-aging at 400 °C, Mn-rich precipitates grow at the Al-Al 11 Ce 3 interface, with no effect on the microhardness. However, after short aging at 350 °C, a high number density of fine L1 2 -Al 3 (Sc,Zr) nanoprecipitates form in the Al matrix (with a coarser size at the Al-Al 11 Ce 3 interface), providing precipitation strengthening. The synergistic combination of the three strengthening mechanisms (solution, precipitation, and load transfer) in our Al-Ce-Mn-Sc-Zr alloy results in higher microhardness after aging at 350 and 400 °C, and higher creep resistance at 300 °C, as compared to alloys with two strengthening mechanisms: an Al-10Ce-0.93Mn control alloy (without precipitation strengthening from Sc and Zr), Al-Ce-Sc-Zr (without solution strengthening from Mn), and Al-Mn-Zr-Er (without load-transfer strengthening from Ce). Furthermore, these dual-strengthened alloys are more creep resistant than alloys with a single strengthening mechanism (Al-Ce, Al-Mn, and Al-Sc-Zr), confirming that the three mechanisms can be combined in pairs or all together.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic-Scale Insights into Carbon Dissolution in α-, γ-, and θ-Al 2 O 3 : Phase-dependent Transport Dynamics from First-Principles Calculations

α-Al 2 O 3 exhibits superior carburizing corrosion resistance compared to metastable γ-Al 2 O 3 and θ-Al 2 O 3 phases in high-temperature CO 2 environments, yet its atomic-scale origins remain unclear. Using first-principles density functional theory, we systematically investigate carbon dissolution and diffusion in α-Al 2 O 3 , γ-Al 2 O 3 , and θ-Al 2 O 3 , including the effects of oxygen (O) and aluminum (Al) vacancies. Our results show that α-Al 2 O 3 consistently exhibits higher carbon solution enthalpies than γ-Al 2 O 3 and θ-Al 2 O 3 in both pristine and defective structures, indicating lower intrinsic carbon solubility in α-Al 2 O 3 . Vacancies significantly enhance carbon incorporation: O vacancies reduce solution enthalpy, while Al vacancies further amplify this effect, with a strong preference for carbon at Al vacancy sites. Carbon diffusion barriers are also highest in α-Al 2 O 3 , reflecting slower carbon mobility. Al vacancies increase diffusion barriers across all phases, while O vacancies raise barriers in α- and γ-Al 2 O 3 but slightly lower them in θ-Al 2 O 3 . These results reveal a dual mechanism behind the carburizing resistance of α-Al 2 O 3 : reduced carbon solubility and elevated diffusion barriers. Furthermore, this work provides atomic-scale insights to guide the design of alumina-based materials with improved carburizing resistance through phase selection and defect engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermodynamic Modeling of the Al-Ce-Cu-Mg-Si System and Its Application to Aluminum-Cerium Alloy Design

Recently discovered AlCe alloys have shown promise in a number of applications, but the propensity of Ce to react with Al and other alloying elements can complicate the phase equilibria and design approach. To solve this, the CALPHAD method is used to explore an alloy within the quinary Al-Ce-Cu-Mg-Si system by developing a thermodynamic database with self-consistent parameters. The database includes a description of all 10 binary systems and 8 ternary systems consisting of: (i) 6 Al-containing ternaries (Al-Ce-Cu, Al-Ce-Mg, Al-Ce-Si, Al-Cu-Mg, Al-Cu-Si and Al-Mg-Si); and (ii) 2 additional ternaries that include Mg and Si (i.e., Ce-Mg-Si and Cu-Mg-Si). The thermodynamic description for the Al-Ce-Mg and Al-Mg-Si systems were reassessed to ensure consistency with the binary systems and the Ce-Mg-Si system is presented for the first time and compared to theoretical data from DFT (Density Functional Theory). In addition to the ternary interactions, the quaternary compound Al3Cu2Mg9Si7 and solid solution extending from the ternary Al2CuMg phase (Al,Si)2CuMg are incorporated. The CALPHAD method is employed and leveraged through the use of a Materials Design Simulator (MDS) to accelerate the design of novel aluminum-cerium-based alloys. The combination of a CALPHAD-based framework with experimental efforts and industrial insight permits the development of three new Al-Ce alloys: Al-3.5Ce-0.4Mg-7Si (Ce-modified A356), Al-5Ce-1Cu-0.5Mg-10Si and Al-19Ce-0.9Mg-1.1Si.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ab Initio Simulations of Tritium Diffusion in Al-Rich Iron Aluminide Coating Phases

Surface coatings of steels used in extreme conditions and corrosive environments generally aim to provide protection and increased durability. In the case of tritium-producing burnable absorber rods (TPBARs) used in nuclear reactors, a 316 stainless steel has been coated with Al. Scanning transmission electron microscopy (STEM) characterization of the coating found three Al-rich (>60 atom % Al) iron aluminide alloys identified as hexagonal FeNiAl 5 , monoclinic Fe 4 Al 13 , and orthorhombic Fe 2 Al 5 . Density functional theory simulations using nudged elastic band have been performed to investigate the diffusion of interstitial tritium in each Al-rich iron aluminide phase. While FeNiAl 5 and Fe 4 Al 13 can be viewed as the stacking of two layers, the structural peculiarity of Fe 2 Al 5 is that channels of variable Al vacancy content are present along the c-axis. Therefore, three stoichiometries for Fe 2 Al x phase, namely, Fe 2 Al 4 , Fe 2 Al 5 , and Fe 2 Al 6 , have been considered to evaluate the impact of Al vacancy concentration on tritium diffusion behavior. Altogether, we found that at 600 K, tritium diffusion decreases from a faster rate in the channels of Fe 2 Al x phases (D T ≤ 10 –11 m 2 ·s –1 ) to Fe 4 Al 13 (D T ≈ 10–12 m2·s–1), and finally in FeNiAl5 (D T ≈ 10 –13 m 2 ·s –1 ). Here, we also find that interstitial tritium generally diffuses faster in Fe–Al coating phases than in the tritium breeding material γ-LiAlO 2 (D T ≈ 10 –14 m 2 ·s –1 ) but slightly slower than in 316 stainless steel (D T ≈ 10 –10 m 2 ·s –1 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Improving creep resistance of Al-0.27Zr-0.08Sn (wt%) via cold swaging while maintaining high electrical conductivity

This study investigates the effect of mechanical cold work (0, 50, and 90% cross-sectional area reduction via swaging) on the creep properties of cast aluminum alloys with high electrical conductivity including high-purity Al (HP-Al), Al-0.15Zr (Al-Zr), and Al-0.27Zr-0.08Sn (Al-Zr-Sn, wt%). The Al-Zr alloy is strengthened by Zr in solid solution while the Al-Zr-Sn alloy is additionally strengthened by Al3Zr nanoprecipitates (8 nm diameter). After 90% cold swaging, the alloys exhibit grains elongated along the swaging direction with their widths ranging between 8 and 152 μm perpendicular to the swaging direction. Creep testing at 200 °C shows that the minimum creep rate of all 90% swaged alloys shows high sensitivity to stress, which can be modeled via a threshold stress σth. Increasing swaging magnitude from 0 to 50 to 90% in Al-Zr-Sn improves the creep resistance without reducing electrical conductivity. The formation of subgrains, increased dislocation density, and columnar grain structure in swaged alloys all enhance creep resistance. HP-Al swaged to 90% exhibits much lower creep resistance (σth = 18 MPa) due to subgrain coarsening and the absence of precipitates compared to Al-Zr (σth = 40 MPa) and Al-Zr-Sn (σth = 40 MPa), which maintain stable subgrain structures and benefit from solid solution strengthening and Al3Zr nanoprecipitates, respectively. Although Al3Zr precipitates are known to stabilize the deformed microstructure by pinning grain-boundaries, this work demonstrates that Zr in solid solution alone can effectively stabilize the deformed microstructure resulting in enhanced creep resistance. This effect of Zr solute on stabilizing grain boundaries for creep performance was not previously well-defined in the literature. Despite similar creep performances of Al-Zr and Al-Zr-Sn, the latter shows 70% higher room-temperature microhardness and slightly improved electrical conductivity (56%IACS (International Annealed Copper Standard) vs. 57%IACS, respectively). This work provides new insights into creep mechanisms of cold-worked Al–Zr alloys that will guide the design of heat-resistant Al conductors for high-demand applications.

Coello ramirez, Ismael [Northwestern University,]↗
NASA NTRS2004

Systems Engineering Techniques for ALS Decision Making

The Advanced Life Support (ALS) Metric is the predominant tool for predicting the cost of ALS systems. Metric goals for the ALS Program are daunting, requiring a threefold increase in the ALS Metric by 2010. Confounding the problem, the rate new ALS technologies reach the maturity required for consideration in the ALS Metric and the rate at which new configurations are developed is slow, limiting the search space and potentially giving the perspective of a ALS technology, the ALS Metric may remain elusive. This paper is a sequel to a paper published in the proceedings of the 2003 ICES conference entitled, "Managing to the metric: an approach to optimizing life support costs." The conclusions of that paper state that the largest contributors to the ALS Metric should be targeted by ALS researchers and management for maximum metric reductions. Certainly, these areas potentially offer large potential benefits to future ALS missions; however, the ALS Metric is not the only decision-making tool available to the community. To facilitate decision-making within the ALS community a combination of metrics should be utilized, such as the Equivalent System Mass (ESM)-based ALS metric, but also those available through techniques such as life cycle costing and faithful consideration of the sensitivity of the assumed models and data. Often a lack of data is cited as the reason why these techniques are not considered for utilization. An existing database development effort within the ALS community, known as OPIS, may provide the opportunity to collect the necessary information to enable the proposed systems analyses. A review of these additional analysis techniques is provided, focusing on the data necessary to enable these. The discussion is concluded by proposing how the data may be utilized by analysts in the future.

Rodriquez, Luis F.↗
DOE OSTI2020

Structure-Composition Subtleties in NaZn 13 -type Derivatives of Sr/Ca(Au x Al 1– x ) 12–13

In the ternary (Sr/Ca)-Au-Al phase space for 5–8 at % Sr/Ca and nearly equimolar mixture of Au and Al, five new NaZn 13 -derivatives Sr/Ca(Au x Al 1–x ) 12–13 were discovered and their atomic site preferences and electronic structures were studied: (1) at higher Au content, cubic SrAuxAl 13–x [7.24(2) ≥ x ≥ 6.68(2)] shows no obvious atomic site preferences; (2) at lower Au content, tetragonal SrAu x Al 13–x [6.59(1) ≥ x ≥ 6.35(3)] shows icosahedra exclusively centered by Al and preferential atomic arrangements to maximize the number of Au–Al (or Al-rich) shortest distances; (3) a monoclinic SrAu 6.10(3) Al 6.40 compound was uncovered from studies of a single crystal specimen with problematic refinement issues but more detailed powder X-ray diffraction analysis which suggest even more pronounced geometric distortion from the NaZn 13 -type structure as well as preferential arrangements for Au–Al nearest contacts; (4) tetragonal SrAu 5.75(2) Al 6.25 with all empty icosahedra; and (5) orthorhombic CaAu 6.09(2) Al 6.01(1) with icosahedra that are half empty and half partially occupied by Al. Electronic DOS and COHP curves were used to rationalize the structural depiction of Sr/Ca(Au x Al 1–x ) 12–13 as icosahedra packing of (Au x Al 1–x) 12–13 with voids filled by the electropositive Sr/Ca.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Hypereutectic Al-Ce-X (X=Mn, Cr, V, Mo, W) alloys fabricated by laser powder-bed fusion

Here, we characterize the microstructures and high-temperature mechanical properties of Al-2Ce and ternary Al-2Ce-1X (at.%) alloys fabricated by laser powder-bed fusion (LPBF), where X = Mn, Cr, V, Mo, and W are slow-diffusing transition metals. All ternary alloys show a hypereutectic microstructure in the as-LPBF state, containing an interconnected network of eutectic Al 11 Ce 3 phases (~10 vol.%) and an additional population of submicron, equiaxed Al 20 CeX 2 primary precipitates (~10 vol.%) which are isomorphous among these five alloys. Similar microstructures are present in arc-melted rods and atomized powders but are coarser due to the slower cooling rates in these processes. The hardness of the as-LPBF ternary Al-Ce-X alloys (1300–1400 MPa) is higher than that of the binary Al-Ce alloy (~1100 MPa) due to the higher volume fraction of strengthening phases. Furthermore, during exposure at 400 °C for up to three months, greater hardness retention is achieved in the ternary Al-Ce-X alloys (65–75%) than in the binary Al-Ce alloy (~55%), which is attributed to the extreme coarsening resistance of the Al 20 CeX 2 precipitates imparted by the very slow-diffusing ternary solute. These coarsening-resistant Al 20 CeX 2 precipitates also substantially improve alloy creep resistance, increasing the threshold stress for dislocation creep at 300°C from ~32 MPa for the binary Al-Ce alloy to ~77–100 MPa for the ternary Al-Ce-X alloys, and at 400°C from <10 MPa for the binary Al-Ce alloy to >40 MPa for the ternary Al-Ce-V alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dynamic Metal–Support Interaction Dictates Cu Nanoparticle Sintering on Al 2 O 3 Surfaces

Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model based on the Perdew–Burke–Ernzerhof approximation of density functional theory for Cu nanoparticles on three Al 2 O 3 surfaces (γ-Al 2 O 3 (100), γ-Al 2 O 3 (110), and α-Al 2 O 3 (0001)). Using DP-accelerated simulations, we reveal that the nanoparticle size-mobility relationship strongly depends on the supporting surface. The diffusion of nanoparticles on the two γ-Al 2 O 3 surfaces is almost independent of the size of the nanoparticle, while the diffusion on α-Al 2 O 3 (0001) decreases rapidly with increasing size. Interestingly, nanoparticles with fewer than 55 atoms diffuse several times faster on α-Al 2 O 3 (0001) than on γ-Al 2 O 3 (100) at 800 K while expected to be more sluggish based on their larger binding energy at 0 K. The diffusion on α-Al 2 O 3 (0001) is facilitated by dynamic metal–support interaction (MSI), where Al atoms move out of the surface plane to optimize contact with the nanoparticle and relax back to the plane as the nanoparticle moves away. In contrast, the MSI on γ-Al 2 O 3 (100) and on γ-Al 2 O 3 (110) is dominated by more stable and directional Cu–O bonds, consistent with the limited diffusion observed on these surfaces. Our extended MD simulations provide insight into the sintering processes, showing that the dispersity of the nanoparticles strongly influences the coalescence driven by nanoparticle diffusion. We observed that the coalescence of Cu 13 nanoparticles on α-Al 2 O 3 (0001) can occur in a short time (10 ns) at 800 K even with an initial internanoparticle distance increased to 3 nm, while the coalescence on the two γ-Al 2 O 3 surfaces are inhibited significantly by increasing the initial internanoparticle distance. These findings demonstrate that the dynamics of the supporting surface is crucial to understanding the sintering mechanism and offer guidance for designing sinter-resistant catalysts by engineering the support morphology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Nonpyrophoric alternative to trimethylaluminum for the atomic layer deposition of Al 2 O 3

We have examined the atomic layer deposition (ALD) of Al 2 O 3 using a nonpyrophoric precursor, which possesses only Al–N bonds and no Al–C bonds: Al(N(CH 3 ) 2 ) 2 (–N(C 2 H 5 )–C 2 H 4 –N(C 2 H 5 ) 2 ), which we refer to as bis-dimethylamino-diamino-aluminum (BDMADA-Al). We employed a quartz crystal microbalance (QCM) to monitor ALD in situ and in real time, and the deposited thin films have been characterized using x-ray photoelectron spectroscopy, spectroscopic ellipsometry, x-ray reflectivity, and atomic force microscopy. Films deposited with BDMADA-Al result in near-stoichiometric Al2O3 at temperatures ranging from T = 120 to 285 °C using H 2 O as the coreactant and at T = 285 °C using t-BuOH as the coreactant. The properties of the films (density, C incorporation, stoichiometry, growth rates) are comparable using either BDMADA-Al or trimethylaluminum (TMA) as the precursor under similar reaction conditions. The N content in the films deposited with BDMADA-Al as the precursor is <1% at both T = 120 and 285 °C. Additionally, both BDMADA-Al|t-BuOH and TMA|t-BuOH processes deposit near-stoichiometric Al 2 O 3 at T = 285 °C, while neither process chemistry produces a constant growth rate per cycle at T = 120 °C. Close examination of single cycle QCM data from BDMADA-Al ALD indicates unique ligand exchange reaction mechanisms during each of the half-reactions. Experimentally, we have evidence supporting the mechanism in which upon the chemisorption of BDMADA-Al, the species on the surface retains the –N(CH 3 ) 2 ligands, while the diamine ligand is mostly lost on dissociative adsorption, except possibly at the higher temperature (285 °C). As a result, our work demonstrates that BDMADA-Al can be used as an effective alternative precursor to TMA for the ALD of Al 2 O 3 .

36 MATERIALS SCIENCE↗
NASA NTRS2017

A New Type of Foreign Clast in A Polymict Ureilite: A CAI or AL-Rich Chondrule

Introduction: Polymict ureilites are breccias interpreted to represent regolith formed on a ureilitic asteroid [1-3]. They consist of approximately 90-95% clasts of various ureilite types (olivine-pyroxene rocks with Fo 75-95), a few % indigenous feldspathic clasts, and a few % foreign clasts [4-20]. The foreign clasts are diverse, including fragments of H, L, LL and R chondrites, angrites, other achondrites, and dark clasts similar to CC [6,7,9-19]. We report a new type of foreign clast in polymict ureilite DaG 999. Methods: Clast 8 in Dar al Gani (DaG) 999/1 (Museum fur Naturkunde) was discovered during a survey of feldspathic clasts in polymict ureilites [19,20]. It was studied by BEI, EMPA, and X-ray mapping on the JEOL 8530F electron microprobe at ARES, JSC. Petrography and Mineral Compositions: Clast 8 is sub-rounded to irregular in shape, approximately 85 micrometers in diameter, and consists of approximately 68% pyroxene and 32% mesostasis (by area). Part of the pyroxene (top half of clast in Fig. 1a and 2) shows a coarse dendritic morphology; the rest appears massive. Mesostasis may be glassy and contains fine needles/grains of pyroxene. The pyroxene has very high CaO (23.5 wt.%) and Al2O3 (19.7 wt.%), with the formula: (Ca(0.91)Mg(0.63)Fe(0.01)Al(sup VI) (0.38)Cr(0.01)Ti(0.05)1.99 Si2O6. The bulk mesostasis also has very high Al2O3 (approximately 26 wt.%). A bulk composition for the clast was obtained by combining modal abundances with phase compositions (Table 1, Fig. 3). Discussion: The pyroxene in clast 8 has a Ca-Al-(Ti)- rich (fassaitic) composition that is clearly distinct from compositions of pyroxenes in main group ureilites [22] or indigenous feldspathic clasts in polymict ureilites [4-8]. It also has significantly higher Al than fassaite in angrites (up to approximately 12 wt.% [23]), which occur as xenoliths in polymict ureilites. Ca-Al-Ti rich pyroxenes are most commonly found in CAIs, Al-rich chondrules and other types of refractory inclusions in chondrites [21,24-31]. However, the clast 8 pyroxene matches only the most Al-Ca-rich of these, e.g., pyroxenes in type B CAIs in CV3 chondrites [25,30,31], a pyroxene-hibonite spherule and a pyroxene-anorthitespinel fragment from unique CC Acfer 094 [29], and one Al-rich chondrule from Chainpur (LL3.4) [21]. The mineralogy of clast 8 is not consistent with the mineral assemblages of any of these objects (since it lacks hibonite, spinel and/or anorthite), which suggests that it is unrepresentatively sectioned or is a fragment of a more mineralogically diverse object. Its bulk composition (Table 1; Fig. 3) is similar to bulk compositions of some Al-rich chondrules, as well as those of Type C CAIs (which plot in the sp+An+L field in Fig. 3), although it is enriched in silica relative to type C CAIs [e.g., 31]. This suggests a more likely affinity to Al-rich chondrules, although most Al-rich chondrules have less Al-Ca-rich pyroxene [21,26,27]. These bulk compositional comparisons may not be definitive, however, if the clast is unrepresentatively sampled. One of eleven Al-rich chondrules from UOCs described by [21] has textural and compositional characteristics that make it a possible progenitor type for clast 8. This chondrule (Chainpur 1251-14-2) is anorthiteporphyritic, with an interstitial dendritic intergrowth of pyroxene (similar in composition to that in clast 8) and plagioclase [21]. Clast 8 is conceivably a fragment from the interstitial area of such an object. The occurrence of glassy mesostasis (in clast 8) rather than plagioclase may not be a significant difference; it could result from a difference only in cooling rate. Al-rich chondrules with glassy mesostasis are rare, and known occurrences are Ca-poor [26], unlike clast 8. Polymict ureilites are known to contain xenoliths of various chondrites (including OC, R and CC) as well as individual ferromagnesian and silica-pyroxene chondrules probably derived from OC or RC [6,9,15,16,18]. This is the first report of an individual chondritic refractory inclusion as a xenolith in a polymict ureilite. An RC-like sample from anomalous polymict ureilite Almahata Sitta contains CAIs, but they are spinel-rich and not similar to clast 8 [13,14]. Further studies of this clast (which, unfortunately, may not be possible), or the discovery of additional (more representative?) materials of this type would be needed to determine the exact nature of this xenolith and the type of chondrite from which it is derived.

Goodrich, C. A.↗
DOE OSTI2021

Atomistic modeling of interface strengthening in Al-Si eutectic alloys

Al-Si cast alloys are usually composed of α-Al and Al-Si eutectic. Si flakes and Al matrix generally hold cube-on-cube orientation relationship with the primary interface (111) Al ∥(111) Si . Extensive experimental studies demonstrated that Si flakes cannot significantly improve mechanical properties of Al-Si cast alloys. We hypothesize that the weak strengthening effect associated with Si flakes might be attributed to thermomechanical properties of Al-Si interfaces besides their morphologies. To characterize Al-Si interfaces with a large lattice mismatch (> 30%), we proposed the quasi-coincident site lattice (Q-CSL) as reference lattice, and demonstrated that the Q-CSL Al-Si coherent interface has three characteristic coherent structures, one stable and low energy structure and two metastable and high energy structures. The translation vectors for the same type of coherent Q-CSL structures are consistent with three displacement shift complete (DSC) vectors. The two metastable structures can be obtained by shifting the low energy structure with three partial DSC vectors. Semi-coherent interface is composed of the low energy Q-CSL patches and three sets of interface misfit dislocations with Burgers vectors same as the DSC vectors. Atomistic simulations revealed that Al-Si interface exhibits low shear resistance. Ideal shear strength of the Q-CSL coherent interface is 110 MPa and semi-coherent interface is 20 MPa. The low shear resistance is attributed to the glide of interface misfit dislocations. Al-Si interface also exhibits low formation and migration energies of point defects. Owing to low shear strength and low formation and migration energies of point defects, interface sliding or shear readily happen under mechanical loading or during dislocation-interface interactions. Lattice dislocations can cross slip onto or climb along Al-Si interfaces. These reactions decrease the number of accumulated dislocation loops around Si flakes and promote nucleation and emission of lattice dislocations from Al-Si interfaces to matrix, consequently reduce the repulsive force on approaching dislocations and weaken Si flakes strengthening effect. In situ tension and compression tests in a scanning electron microscope reveal relatively weak strengthening effect due to Si flakes, consistent with the computed dislocation interaction with interfaces and shear behavior of interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Evolution of intermetallic phases in an Al–Si–Ti alloy during solution treatment

A cast Al–Si–Ti alloy was solution treated at 540 °C for different periods between 0 and 72 h to understand the evolution of intermetallic phases. Only an (Al,Si) 3 Ti intermetallic phase with a low Si content was found in the as-cast alloy. The (Al,Si) 3 Ti particles were converted partly into a lamellar structure, a eutectoid phase, consisting of a Si-rich phase and an Al phase during solution treatment. The amount of the lamellar structure increased with the solution treatment time, but the composition of either constitute was kept almost unchanged regardless of the solution treatment times. The lamellar Si-rich phase is (Al,Si) 2 Ti (τ 2 ) with a TiSi 2 (C49-type) structure based on thermodynamic calculations and high-resolution TEM analyses. FCC Al phase is the product residing between the τ 2 lamellae after the completion of transformation from (Al,Si) 3 Ti to τ 2 phase. A near-rational orientation relationship (OR) between the Al and τ 2 phases is determined as Al [110]//τ 2 [100], Al ()//τ 2 [060]. The phase transformation from (Al,Si) 3 Ti to τ 2 being a result of the diffusion of Ti and Si within the original (Al,Si) 3 Ti particulates as well as the Si diffusion from the Al matrix during solution treatment is proposed. The formation of the lamellar structure in the microstructure is attributed mainly to the limited diffusivity of Ti element.

36 MATERIALS SCIENCE↗