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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Microstructural evolution, defect mitigation, and precipitation behavior in AA6061 via laser powder bed fusion with high-temperature substrate heating

Defects, particularly solidification cracking, remain persistent challenges in the laser powder bed fusion (LPBF) processing of AA6061 aluminum alloy. This study systematically investigates defect mitigation, microstructural evolution, and mechanical properties associated with high-temperature substrate preheating at 500 °C. Comprehensive microstructural analyses, including characterization of defects, grain structures, and precipitation behavior, were performed on samples in both as-built and T6 heat-treated states. Elevated preheating substantially reduced solidification cracking across a wide processing window, while demonstrating decreased crack sensitivity to laser parameters. Columnar cracks along the build direction were observed despite substrate preheating. Lack-of-fusion and keyhole porosity were effectively eliminated, though gas-induced microporosity persisted at higher powers. In-depth characterization of two distinct laser power and speed conditions confirmed the formation of micron-sized, non-coherent Mg 2 Si precipitates under heated substrate conditions, alongside α-AlFeCrMnSi intermetallic phases indicative of in-situ thermal effects during fabrication. Subsequent T6 heat treatment revealed the formation of fine, coherent needle-shaped β″ strengthening precipitates. Despite substantial differences in processing parameters, comparable mechanical properties were measured in the as-built samples (∼52 MPa yield strength, ∼130 MPa tensile strength), primarily due to reduced strain hardening effects and consistent precipitation characteristics. Meanwhile, the T6 heat treatment led to significant improvement in properties, enhancing yield strength by over 400%, aligning closely with the performance of conventional wrought AA6061-T6. These findings underscore that high-temperature substrate preheating offers an effective means to suppress cracks, control precipitation, and enhance mechanical performance in LPBF-processed AA6061.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Al–W gradient density materials—Processing and dynamic ramp compression

Materials with high-density gradients are desired for controlling loading paths in dynamic compression, important for studying material properties in extreme conditions and inertial confinement fusion. The large density difference between Al and W makes them ideal choices for producing gradient density materials, but their extremely different melting temperatures make them challenging to fabricate simultaneously. We report a method for producing Al–W porosity-free materials with a fourfold increase in density (2.7–11 g/cm 3 ) across the composition range, from Al-rich to W-rich, without intermetallic phase formation. This was achieved by understanding the aluminum-dominated densification behavior and examining the influence of pressure and temperature on the densification of Al–W composites. Dynamic compression experiments conducted with the Al–W gradient density material produced shock ramp compressions as expected based on the designed composition, and the performed hydrodynamics simulations showed excellent agreement with experimental results. The results demonstrate that current activated pressure-assisted densification allows for the easy and rapid fabrication of gradient density materials with significant density gradients and tailored compositions, facilitating precise control of the loading paths. These materials have the potential to create customized pressure drives for advancing the fields of material science in extreme environments and dynamic compression.

Alloys↗
DOE OSTI2025

Prediction of defect properties in concentrated solid solutions using a Langmuir-like model

The alleged existence of sluggish diffusion in high-entropy alloys has drawn controversy. In high-entropy alloys and, in general, in all solids, transport properties are controlled by point defect concentration, which must be known before performing atomistic simulations to compute transport coefficients. In this work, we present a general Langmuir-like model for defect concentration in an arbitrarily complex solid solution and apply this model to generate expressions for concentrations of vacancies and small interstitial atoms. We then calculate the vacancy concentration as a function of temperature in the equiatomic CoNiCrFeMn and FeAl alloys with modified embedded-atom-method potentials for various chemical orderings, showing there is no clear correlation between vacancy thermodynamics and chemical ordering in the CoNiCrFeMn alloy, but clear systematic patterns for FeAl. We believe this is due to the high stability of disordered, random, and ordered intermetallic phases, respectively, in the CoNiCrFeMn and FeAl systems. Finally, this work provides future avenues to the prediction of thermal interstitials and vacancies in solid solutions, which is necessary for models of nonequilibrium behavior of solid solutions.

composition↗
DOE OSTI2025

Thermally driven surface phase separation in intermetallic alloys

Intermetallic compounds are widely recognized for their high-temperature phase stability and resistance to composition and structural changes. However, we reveal athermally activated bulk-to-surface mass exchange mechanism that drives surface phase separation, resulting in the formation of surface precipitates with distinct composition andstructure from the bulk matrix. Using the archetypal β-NiAl system, we show that asymmetries in vacancy formation energies between Ni and Al atoms induce preferential Ni segregation to the surface, forming Ni-rich γ'-Ni 3 Al precipitates. By integrating in-situ electron microscopy, synchrotron X-ray absorption spectroscopy and first-principles computational modeling, we establish a direct mechanistic connection between bulk thermal defect dynamics, surface compositional evolution, and phase segregation behavior. This bulk-surface coupling mechanism can be a driver of surface phase separation in multicomponent alloys under thermal stress. In conclusion, these results refine the thermodynamic boundaries of intermetallic stability and provide insights into managingthe performance and durability of intermetallic alloys for demanding high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Expanding the homogeneity range of UFe 2 : Formation of Laves phase UFe 2 +Ni

Uranium-based intermetallic Laves phases (UM 2 ) provide valuable insight into the interplay of 5f orbital hybridization and magnetic properties. However, ferromagnetism in these compounds is rare. UFe 2 is a cubic C15 Laves phase with greatest Curie temperature (T C ) of all such compounds, at 162 K. In this study, we report the synthesis and characterization of a novel U-based Laves phase, UFe 2 +Ni, effectively forcing excess Ni in to the UFe 2 structure. UFe 2 +Ni crystallizes in the cubic C15 Laves phase, appearing to deviate from the typical UM 2 formula and exhibiting a significantly extended homogeneity range. Annealing this material leads to an increased ferromagnetic transition temperature, between 35 and 155 K, and decreased lattice parameter with higher annealing temperatures. This variation is attributed to changes in Fe and Ni solubility with annealing temperature. In conclusion, our findings highlight the potential for tuning magnetic properties in U-based Laves phases through compositional and thermal modifications, expanding the understanding of magnetically ordered intermetallics.

Annealing effects↗
DOE OSTI2025

Multi-scale modeling of wastage layer formation in metallic fuel cladding

Fuel-cladding chemical interaction (FCCI) is a major concern for U-Zr metallic fuels' performance, primarily due to the formation of a brittle layer (wastage) in the cladding. This brittle layer, resulting from intermetallic compounds between cladding constituents Fe, Cr, and lanthanide fission products, significantly impacts the cladding's mechanical integrity. Recent efforts focus on developing a mechanistic modeling framework to understand lanthanide production, transport to the fuel-cladding interface, and phase transformation to intermetallic phases. A multi-scale computational approach has been used to calculate lanthanide transport rates, with atomistic calculations determining Nd diffusivities through the solid fuel matrix and along pore surfaces. These diffusivities inform a mesoscale model to determine an effective diffusion coefficient, accounting for porosity and infiltration with bond sodium. This effective diffusivity is used in engineering-scale simulations via the BISON fuel performance code, which has been validated against EBR-II and FFTF reactor experiments.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

A New Family of Ternary Intermetallic Compounds with Dualistic Atomic Ordering – The ZIP Phases

A new family of nanostructured ternary intermetallic compounds − named the ZIP phases − is introduced in this work. The ZIP phases exhibit dualistic atomic ordering, i.e., they form two structural variants: one with the fcc diamond cubic structure (space group Fd$\bar{3}$m) and one with the hexagonal structure (space group P6 3 /mmc). They are also characterized by metallic behavior, ionic bonding, and atomic zigzagging. Powder metallurgical routes involving pressure-assisted densification are adopted to demonstrate ZIP phase synthesis in the Nb-Si-Ni, Nb-Si-Co, Ta-Si-Ni, V-Si-Ni, and Nb-Si-Fe ternary systems. Crucially, reactive hot pressing is capable of producing high-purity ZIP phase materials after the judicious, elemental system-specific optimization of the processing route. Synthesis of phase-pure materials – demonstrated in the Nb-Si-Ni ternary system by the synthesis of quasi phase-pure Nb 3 SiNi 2 and Ni 3 SiNb 2 ZIP phase-based materials – is a steppingstone to the prospective exploitation of the ZIP phases. Characterization of Nb 3 SiNi 2 and Ni 3 SiNb 2 involves crystal structure determination, spatially resolved chemical analysis, and determination of select thermal, electrical, magnetic, mechanical, and physical properties. Density functional theory is used to assess the stability of Nb 3 SiNi 2 & Ni 3 SiNb 2 and derivative binary compounds at different temperatures, also exploring the exfoliation of these two ZIP phases along specific surfaces to produce 2D derivatives.

Intermetallic compounds (IMCs)↗
DOE OSTI2025

Multi-modal characterization of the B2 phase in the Ta-Re binary system

The energy and transportation industries demand materials that retain their mechanical property at high temperatures. Refractory complex concentrated alloys (RCCAs) with a BCC + B2 microstructure offer a potential solution, where maintaining the high temperature mechanical properties can be achieved by precipitation strengthening. This depends on the B2 phase in RCCAs being thermodynamically stable with a high solvus temperature. Recently, we predicted the high temperature stability of the B2 structure in the Ta-Re binary system, using density functional theory. Here, in this study, we provide experimental evidence for the existence of this phase for the first time, using a Ta 65 Re 35 alloy. Despite Ta-Re binary phase diagrams predicting a single-phase BCC microstructure for Ta 65 Re 35 , we show that a high Z nanoscale secondary phase appears after heat treatment at 1550 °C and 1100 °C. Scanning transmission electron microscopy (STEM) revealed that this phase has a cubic structure and is equiatomic TaRe though B2 superlattice reflections were absent in fast Fourier transforms (FFT) and diffraction patterns (DPs). DP simulations indicate that the B2 TaRe superlattice reflections are up to two orders of magnitude weaker than their fundamental reflections, making their detection challenging via electron microscopy. Neutron diffraction confirmed the second phase had a B2 structure. This study identified a previously unobserved high temperature stable B2 phase in the Ta-Re system, enabling the development of new high temperature BCC + B2 RCCAs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Charge-induced atomic strain as a predictor of structural phase transformation in rare-earth intermetallics

We present a descriptor based on charge-induced atomic strain in crystalline lattices for predicting structural phase transformations in rare-earth intermetallic compounds containing lanthanides and transition metals. The charge-induced local atomic strain was obtained from structural optimization of experimentally known crystalline phases using state of the art density-functional theory methods. The predictive power of the descriptor was evaluated on 𝑅⁢𝐸 2 ⁢In (𝑅𝐸 = rare earth) compounds, a class known for diverse phase transformations. We show that incorporating quantum-mechanical effects—such as local charge distribution, bonding, symmetry, and electronic structure—enhances the robustness of the descriptor. To gain further insight, we analyzed phononic and electronic behavior in Y 2 ⁢In and demonstrated that experimental phase transformations are captured only when atomic strain effects are included. The descriptor was further used to predict structural phase changes in (Y⁢b 1–𝑥 ⁢E⁢r 𝑥 ) 2 ⁢In and G⁡d 2 ⁡(I⁢n 1–𝑥⁢ A⁢l 𝑥 ), with predictions confirmed by x-ray powder diffraction. Here, while the current study is focused on lanthanide-based intermetallics, the underlying principles of the descriptor suggest potential applicability to other closely related classes of rare-earth intermetallics.

Density functional theory↗
DOE OSTI2025

Design and Development of Novel Equiatomic Refractory Multi Principal elemental Alloys Based on MoNbTi System for Use in Irradiation Environments

Multi Principal Elemental Alloys (MPEA) have emerged as promising materials for next-generation nuclear reactors due to their exceptional irradiation resistance. Eight equiatomic MPEA based on the MoNbTi system, comprising of elements with low thermal neutron absorption cross-sections were explored using a combined approach employing empirical parameter estimations, and CALPHAD simulations by which the phases and elemental segregation observed in all the alloys in the as-cast state were predicted. Solution heat treatment at 1500°C transformed five alloys into single-phase matrix materials, enhancing homogeneity and reducing hardness. The densities of the alloys ranged between 6.47 to 7.68 g/cm3, hardness between 472 and 656 VHN, Young’s modulus between 142 GPa to 169 GPa, shear modulus between 54 GPa and 62 GPa, bulk modulus between 117 GPa to 194 GPa and Poisson’s ratio between 0.3 to 0.35. The in-situ high temperature Xray diffraction results, differential scanning calorimetry and dilatometry results up to 1000°C suggested the high temperature phase stability of the MPEA. Subsequent ageing heat treatment at 800 and 1000 oC for 96 hours revealed significant secondary phase precipitation in MoNbTiZr, MoNbTiZrV, and MoNbTiCrA. Oxidation studies at 800 oC for 24 hours in air revealed superior oxidation resistance and cubic rate law dependence in Cr containing MPEA especially in MoNbTiCrAl, while severe mass gain resulting in total disintegration and exfoliation in MoNbTiZr and MoNbTiZrV. This comprehensive study underscores the potential of novel MPEA as promising materials for advanced nuclear reactor applications, shedding light on their microstructural control, mechanical properties, thermal stability, and oxidation resistance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Decoupling size and surface effects of intermetallic CuPd nanocrystals for electrocatalytic nitrate reduction to ammonia

Nitrate pollution poses a major environmental challenge, but its electrochemical conversion to ammonia offers a sustainable waste-to-value solution. Here, in this study, we synthesized monodisperse, size-tunable B2-phase CuPd intermetallic nanocrystals (6–46 nm) and studied their performance in the electrochemical nitrate reduction reaction (eNO 3 RR). By using bromide ions to modulate Pd reduction and applying mild annealing, we achieved phase-pure B2 structures across all sizes. Catalytic testing revealed a volcano-like trend in ammonia yield, peaking at 33 nm nanocubes with a rate of 6.97 mol h −1 g −1 at −0.6 V vs. reversible hydrogen electrode (RHE). This optimum reflects a balance between the increased surface area of smaller particles and the enhanced exposure of active (100) facets in larger ones. Theoretical calculations indicated that the B2-CuPd (100) facet is favorable for nitrate adsorption, thereby supporting the high activity of nanocubes. Our results highlight the critical role of tuning both nanoparticle size and surface structure to maximize eNO 3 RR efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Cooling-Rate-Driven Polymorphism and Vacancy Ordering in Ce 2 MnGe 6 Intergrowth Phases

Intergrowth phases in intermetallic systems provide a compelling framework for investigating structure–property relationships as a function of crystallographic subunit stacking. In this study, we examine the influence of Mn vacancy ordering on subunit stacking and reassign the structure of Ce 2 MnGe 6 to a monoclinic C2/m space group (a = 8.3486(17) Å, b = 8.6181(18) Å, c = 10.778(2) Å, β = 101.17(2)°). Additionally, we report a monoclinic polymorph of the Ln 2 MGe 6 family characterized as a tripled c-axis supercell derivative of monoclinic Ce 2 MnGe 6 , 3×c-Ce 2 MnGe 6 (a = 8.3482(16) Å, b = 8.6179(18) Å, c = 31.813(6) Å, β = 93.763(7)°). This polymorph emerges under rapid cooling conditions during the synthesis and offers insight into the structural relationship between the orthorhombic and monoclinic variants of the Ln 2 MGe 6 phases. Notably, the supercell form of Ce 2 MnGe 6 (3×c-Ce 2 MnGe 6 ) exhibits increased electrical resistivity and suggests enhanced Zintl-like behavior, potentially indicating greater thermodynamic stability relative to the parent monoclinic phase.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bulk nanocrystalline Al–Mg–Y alloys with amorphous grain boundary complexions display high strength and compressive plasticity

Although nanocrystalline alloys regularly exhibit high strengths, their use in structural applications often face challenges due to sample size limitations, unstable microstructures, and the limited ability to plastically deform. The incorporation of amorphous grain boundary complexions has been proposed to address these issues, by simultaneously stabilizing nanocrystalline grain structures for scale-up processing and improving alloy toughness. In the present study, the mechanical behavior of bulk nanocrystalline Al–Mg–Y is examined with macroscale compression testing, probing a length scale that is relevant to real-world structural applications. Bulk samples were fabricated via a simple powder metallurgy approach, with different hot-pressing temperatures and durations employed for consolidation in order to investigate microstructural and property evolution. All of the specimens contained primary face-centered cubic Al and secondary Al 4 C 3 and Al 3 Y phases, with the Al 3 Y particles exhibiting two populations of small equiaxed and larger elongated particles. Appreciable plasticity was measured along with high ultimate stresses over 800 MPa due to the presence of amorphous grain boundary complexions. Microstructural characterization of fracture surfaces revealed that the area fraction of dimpled regions increased with longer hot-pressing time. Most importantly, the elongated Al 3 Y particles formed regular cellular patterns with increasing hot-pressing time, delaying shear localization and significantly enhancing plasticity. The hierarchy present in the microstructure of the Al–Mg–Y alloy, from amorphous grain boundary complexions to secondary phases, gives rise to excellent bulk mechanical properties, which are attractive for structural applications.

Bulk nanocrystalline alloy↗
DOE OSTI2026

Temperature dependent interfacial microstructure in HIP-bonded Al6061/Zr joints

Pressing (HIP) at 450 °C and 560 °C under 103 MPa for 90 minutes to evaluate interfacial diffusion and microstructural evolution. Sound metallurgical bonding was achieved at both temperatures, with Zr serving as an effective diffusion barrier. Microstructural analysis revealed the the formation of a (Al,Si)3Zr intermetallic layer at the Al/Zr interface, whose thickness increased from ~100 nm at 450 °C to ~2100 nm at 560 °C, consistent with temperature-driven diffusion kinetics. The thin and continuous reaction layer observed at 450 °C indicates controlled interdiffusion and minimal reaction zone growth, favorable for maintaining interface stability and ductility. At 560 °C, enhanced atomic mobility led to pronounced intermetallic development, confirming diffusion-controlled growth behavior. These results provide valuable insights for optimizing Al/Zr interface design and diffusion barrier performance in advanced structural and energy systems.

Al/Zr interface↗
DOE OSTI2024

Effect of Thermal Aging on Microstructure and Stress Corrosion Cracking Behavior of an Alloy 152 1st Layer Butter Weldment

Nickel-based Alloy 690 and the associated weld Alloys 52 and 152 are typically used for nozzle penetrations in replacement heads for pressurized water reactor (PWR) vessels, because of their excellent overall resistance to general corrosion and environmental degradation, primarily stress corrosion cracking (SCC). However, many of the existing PWRs are expected to operate for 40- 80 years. Likewise, water-cooled small modular reactors (SMRs) will use Ni-Cr alloys and are expected to receive initial operating licenses for 60 years. Hence, the thermal stability of Ni-Cr alloys is critical for the long-term performance of both existing and advanced nuclear power plants, and possibly spent fuel storage containers. The objective of this research is to understand the microstructural changes occurring in high-Cr, Ni-based Alloy 152 weldments during long time exposure to the reactor operating temperatures, and the effect of these changes on the service performance. One area of particular concern is the potential for long range ordering (LRO), i.e. formation of the intermetallic Ni2Cr phase under prolonged exposure to reactor temperatures and/or irradiation, which can increase strength, decrease ductility, and cause dimensional changes or lead to in-service embrittlement of components made with these alloys. Hence, this research focused on the microstructural evolution and the SCC response of Alloy 152 under accelerated thermal aging. The materials studied involved three heats of Alloy 152 used to produce a dissimilar metal weld (DMW) joining an Alloy 690 plate to an Alloy 533 low alloy steel (LAS) plate, thermally aged at three different temperatures (370°C, 400°C and 450°C) for different durations up to 75,000h (equivalent to 60 years of reactor service). The microstructural characterization by means of synchrotron X-ray conducted in small, 0.2 mm - step line scans in the high-deformation regions of the weld root – covering areas spanning from the weld heat affected zone (HAZ) in Alloy 690 to the weld and weld butter on LAS - did not show evidence of LRO in any of the three Alloy 152 heats aged at 370°C and 450°C to an equivalent of 60 years of service. However, the first weld butter layer has high levels of deformation and is highly susceptible to SCC even in its non-aged condition. Nanohardness testing confirmed the extreme hardening with aging (ΔHV ≅ 100) at two locations within this weldment. In absence of LRO, hardening is suspected to be due to thermally-induced Cr carbide precipitation and coarsening. Testing in a primary water environment of the 1st layer of Alloy 152 weld butter aged at 370°C to a 60-year service equivalent revealed a fatigue and corrosion fatigue crack growth responses similar to those measured on the un-aged alloys. Similarly, the SCC CGR response of the aged weld butter does not appear to show a deterioration in performance, however, the difficult-to-test weldment geometry may affect the test results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
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 OSTI2025

Design of novel refractory equiatomic multi-principal elemental alloys based on Mo-Nb-Ti system for Gen IV reactor applications

Excellent irradiation damage resistance demonstrated by multi-principal elemental alloys (MPEAs) has sparked significant interest among researchers, prompting exploration into their vast compositional space, to validate their suitability for nuclear applications. A combined approach of thermodynamic and empirical parameters calculations alongside CALPHAD (CALculation of PHAse Diagrams) for phase formation predictions enable high-throughput material selection for sophisticated applications like nuclear, overcoming laborious and time-consuming experiments. Key thermodynamic and empirical parameters for eight novel equiatomic MPEAs, based on seven low thermal neutron cross section refractory elements, for predicting phase formation were calculated, and equilibrium and non-equilibrium simulations in CALPHAD were employed to comprehensively model the systems. Pseudo binary phase diagram simulations showed that Zr, V or equiatomic CrV additions to the base MoNbTi alloy (MoNbTi-Zr, MoNbTi-V and MoNbTi-CrV alloys) favor the formation of isomorphous body-centered cubic (BCC) phase at high temperatures, while Cr, Al, equiatomic ZrV, or equiatomic CrAl additions (MoNbTi-Cr, MoNbTi-Al, MoNbTi-ZrV or MoNbTi-CrAl alloys) limit the solubility of them. Equilibrium CALPHAD simulations at 750 oC were consistent with XRD results on MoNbTi, MoNbTiZr and MoNbTiCr alloys, and partially for others. Notably, elemental segregation observed in the backscattered electron (BSE) scanning electron microscopy (SEM) images of the alloys was accurately simulated through non-equilibrium Scheil solidification calculations in CALPHAD, further verified by experiments. The precipitation of TiCr2 Laves phase in Cr containing MoNbTiCr and MoNbTiCrAl was accurately predicted while discrepancies were noted in MoNbTiCrV. The equilibrium simulations also provided insights into phase compositions at specific temperatures offering a pathway for tailoring the desired microstructure and properties of these systems. Empirical parameters calculations successfully predicted random solid solution in the base MoNbTi alloy, and with an exception in MoNbTiV and MoNbTiAl, predicted intermetallic precipitation in the rest, especially, Laves phase precipitation in Cr containing alloys.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Discovery of Ternary Antimonides A–Al–Sb (A = Rb or Cs) with Desired Structural Motifs Guided by Machine Learning

Specific structural motifs in inorganic solids are often related to their targeted physical properties. For many classes of solids, such as Zintl phases and polar intermetallics, the crystal structures are diverse and not easy to predict. Various antimonides that are potential thermoelectric materials were proposed to be synthesizable on the basis of their estimated formation energies. Their structures were broadly classified as clathrate, channel, layered, or network through a machine learning model trained on existing ternary phases and features based on elemental properties using the sure independence screening and sparsifying operator algorithm. Through experimental validation, three new ternary antimonides were synthesized and confirmed to form layered structures: tetragonal RbAlSb 2 and CsAlSb 2 , which are isopointal but not isotypic to LiBSi 2 ; and monoclinic Rb 2 Al 2 Sb 3 , which adopts the Na 2 Al 2 Sb 3 -type structure. Finally, reinvestigation of the related compound Cs 2 In 2 Sb 3 revealed a low thermal conductivity and p-type semiconducting behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗