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DOE OSTI2024

Solidification and crystallographic texture modeling of laser powder bed fusion Ti-6Al-4V using finite difference-monte carlo method

Laser powder bed fusion (LPBF) additive manufacturing makes near-net-shaped parts with reduced material cost and time, rising as a promising technology to fabricate Ti-6Al-4V, a widely used titanium alloy in aerospace and medical industries. However, LPBF Ti-6Al-4V parts produced with 67° rotation between layers, a scan strategy commonly used to reduce microstructure and property inhomogeneity, have varying grain morphologies and weak crystallographic textures that change depending on processing parameters. Here, this study predicts LPBF Ti-6Al-4V solidification at three energy levels using a finite difference-Monte Carlo method and validates the simulations with large-area electron backscatter diffraction (EBSD) scans. The developed model accurately shows that a <001> texture forms at low energy and a <111> texture occurs at higher energies parallel to the build direction but with a lower strength than the textures observed from EBSD. A validated and well-established method of combining spatial correlation and general spherical harmonics representation of texture is developed to calculate a difference score between simulations and experiments. The quantitative comparison enables effective fine-tuning of nucleation density (N 0 ) input, which shows a nonlinear relationship with increasing energy level. Future improvements in texture prediction code and a more comprehensive study of N 0 with different energy levels will further advance the optimization of LPBF Ti-6Al-4V components. These developments contribute a novel understanding of crystallographic texture formation in LPBF Ti-6Al-4V, the development of robust model validation and calibration pipeline methodologies, and provide a platform for mechanical property prediction and process parameter optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Formation, chemical evolution and solidification of the dense liquid phase of calcium (bi)carbonate

Metal carbonates, which are ubiquitous in the near-surface mineral record, are a major product of biomineralizing organisms and serve as important targets for capturing anthropogenic CO 2 emissions. However, pathways of carbonate mineralization typically diverge from classical predictions due to the involvement of disordered precursors, such as the dense liquid phase (DLP), yet little is known about DLP formation or solidification processes. Using in situ methods we report that a highly hydrated bicarbonate DLP forms via liquid–liquid phase separation and transforms into hollow hydrated amorphous CaCO 3 particles. Acidic proteins and polymers extend DLP lifetimes while leaving the pathway and chemistry unchanged. Molecular simulations suggest that the DLP forms via direct condensation of solvated Ca 2+ •(HCO 3 – ) 2 complexes that react due to proximity effects in the confined DLP droplets. Furthermore, our findings provide insight into CaCO 3 nucleation that is mediated by liquid–liquid phase separation, advancing the ability to direct carbonate mineralization and elucidating an often-proposed complex pathway of biomineralization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Tailoring Thermal and Mechanical Performance Through Multimaterial Laser Powder Directed Energy Deposition of Copper and 17-4PH Stainless Steel

This study investigates the additive manufacturing (AM) processing, microstructural evolution, and resulting mechanical and thermal properties of multimaterial components combining 17-4PH stainless steel and pure copper (Cu) fabricated via laser powder directed energy deposition (LP-DED). Conventional tooling steels exhibit limited thermal conductivity, significantly constraining production throughput in high-volume processes. Incorporating Cu, with its superior thermal conductivity, could significantly enhance tool performance, though Cu and steel present metallurgical incompatibilities when processed via AM. A systematic investigation was conducted across compositions ranging from 0 to 100 wt% Cu, revealing critical thresholds influencing solidification behavior, defect formation, microstructure, hardness, and thermal transport. Optical microscopy, electron backscatter diffraction (EBSD), hardness testing, and thermal conductivity measurements provided comprehensive process–structure–property correlations. Severe hot cracking occurred at low-Cu contents (6–25 wt%), aligning generally well with crack susceptibility modeling, with an unexpected discrepancy at 25 wt%. Porosity remained low (≥99% dense) throughout the compositional spectrum. EBSD analysis revealed a transformation from columnar martensitic structures at low-Cu contents to equiaxed FCC Cu-dominated structures at higher Cu concentrations, highlighting the complex microstructural transitions driven by Cu-induced changes in solidification and phase stability. Hardness decreased from 330 HV (pure 17-4PH) to 62 HV (pure Cu), consistent with microstructural changes. Concurrently, thermal conductivity improved substantially from 13.5 W/m K to 367.9 W/m K, emphasizing Cu’s dominant role in thermal transport. The findings highlight the feasibility of leveraging compositional gradients between 17-4PH and Cu to achieve tailored tooling with optimized thermal and mechanical performance.

17-4PH↗

DOE OSTI2021

Interfacial characteristics of P91 steel - Inconel 740H bimetallic structure fabricated using wire-arc additive manufacturing

Although bimetallic structures can offer unique solutions to engineering problems with varying functionality, joining two dissimilar alloys using additive manufacturing involves challenges such as cracking and segregation. In this work, bimetallic structures of Inconel 740H superalloy and P91 steel are processed using wire-arc additive manufacturing (WAAM) for the first time. P91 steel is directly deposited over 740H with a cooling time of 20 minutes in between the two depositions. During microstructure characterization, a large gradient zone with coarse grains spanning for ~2200 μm is observed. Moreover, the microhardness of the gradient zone is the least in comparison with the P91 and 740H deposits. No deleterious phase formation is found; however, intergranular cracks are observed along the gradient zone. In order to deduce the reason for cracking, non-equilibrium solidification simulations are performed for the mixed compositions of P91 and 740H in the gradient zone. Here, the reasons for crack formation in the gradient zone are the sudden change in the volumetric coefficient of thermal expansion due to the formation of MC carbides as well as the development of local strains from the thermal residual stresses. Therefore, altering the deposition sequence and introducing gradient layers with mixed composition between the P91 and 740H deposits will be beneficial in achieving defect-free builds. Through the integration of experiments and simulation, this work gains valuable insights into the processability of dissimilar alloy manufacturing using the WAAM technique.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2025

Novel Synthesis and Characterization of Uranium-Zirconium Carbonitride by Direct Casting

UZrCN has exhibited thermophysical properties beneficial to high temperature reactor applications such as nuclear thermal rockets. The present work investigates a novel liquid phase synthesis method involving the admission of nitrogen gas during arc melting of uranium, zirconium, and carbon. Initial microstructural examinations using SEM indicated that the samples remain heterogenous with zirconium-rich cores in a uranium-rich matrix. Heterogeneity resulted from large differences in melting temperature of the major constituents and rapid solidification. Additional EDS, combustion analysis, and inert gas fusion analysis proved that the core regions have both uranium and zirconium and establish that carbon and nitrogen are retained during the fabrication process. XRD clarifies that the light elements did not form compounds with the uranium matrix but rather incorporated into the core region forming a sub-stoichiometric UZrCN. Heat treatment performed on equimolar U-Zr-C resulted in an increase in the homogenous phase present with an XRD pattern reflecting a ternary UZrCN despite small amounts of segregation in the final button.

36 - MATERIALS SCIENCE↗

DOE OSTI2024

Considering interplay between multiple physical phenomena to elucidate single crystal-like texture, phase transformations, and mechanical behavior of directed energy deposited SS316L

A widespread implementation of large scale additive manufacturing (AM) processes, such as wire arc-directed energy deposition (WA-DED) AM can transform the current manufacturing supply chain networks. Naturally, such implementation requires control of the microstructural attributes, such as texture and phase evolution in the processed alloys. Currently, the texture evolution in fusion-based AM (F-BAM) processes is majorly rationalized by the phenomena occurring only during solidification. However, such rationalization is insufficient for understanding the evolution of primary and secondary crystallographic orientations, and consequently, fails to offer a comprehensive understanding and control of overall texture in F-BAM processed alloys. To this end, we report a single crystal (SX)-like texture in WA-DED processed SS316L for the first time. Furthermore, we assess the physical phenomena that may lead to such unique microstructural evolution during WA-DED AM. Subsequently, using microstructural characterization spanning the build height and thermomechanical simulations we investigate the effect of competitive growth and epitaxial growth occurring during solidification and thermally induced plastic deformation occurring post solidification on the overall texture of WA-DED processed SS316L. A spatial variation in solidification pathway is also established and correlated with variation in undercoolings across the build. Tensile tests revealed a strong orientation dependence of deformation mechanisms with over 110% elongation to failure of specimens deformed along <011>. Such anisotropy is rationalized using Schmid's analysis of dislocation slip and deformation twinning. Importantly, overall, the mechanisms outlined in this work will facilitate an enhanced understanding and subsequent control of texture evolution, solidification behavior and mechanical behavior of WA-DED processed steels.

36 MATERIALS SCIENCE↗

DOE OSTI2025

On Uranium-Zirconium Carbonitride Formation by Direct Casting - A Novel Synthesis Study

36 - MATERIALS SCIENCE↗

DOE OSTI2020

Drive-pressure optimization in ramp-wave compression experiments through differential evolution

Ramp-wave dynamic-compression experiments are used to examine quasi-isentropic loading paths in materials. The gradual and continuous increase in pressure created by ramp waves make these types of experiments ideal for studying nonequilibrium material behavior, such as solidification kinetics. In ramp-wave compression experiments, the input drive pressure to the experimental setup may be exerted through one of a number of different mechanisms (e.g., magnetic fields, gas-gun-driven impactors, or high-energy lasers) and is generally required for simulating such experiments. Yet, regardless of the specific mechanism, this drive pressure cannot be measured directly (measurements are generally taken at a location near the back of the experimental setup through a transparent window), leading to an inverse problem where one must determine the drive pressure at the front of the experimental setup (i.e., the input) that corresponds to the particle velocity (the output) measured near the back of the experimental setup. Furthermore, we solve this inverse problem using a heuristic optimization algorithm, known as differential evolution, coupled with a multiphysics, hydrodynamics code that simulates the compression of the experimental setup. By running many rounds of forward simulations of the experimental setup, our optimization process iteratively searches for a drive pressure that is optimized to closely reproduce the experimentally measured particle velocity near the back of the experimental setup. While our optimization methodology requires a significant number of hydrodynamics simulations to be conducted, many of these can be performed in parallel, which greatly reduces the time cost of our methodology. One novel aspect of our method for determining the drive pressure is that it does not require physical modeling of the drive mechanism and can thus be broadly applied to many types of ramp-compression experiments, regardless of the drive mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Crystal plasticity model of residual stress in additive manufacturing using the element elimination and reactivation method

Selective laser melting is receiving increasing interest as an additive manufacturing technique. Residual stresses induced by the large temperature gradients and inhomogeneous cooling process can favour the generation of cracks. In this work, a crystal plasticity finite element model is developed to simulate the formation of residual stresses and to understand the correlation between plastic deformation, grain orientation and residual stresses in the additive manufacturing process. The temperature profile and grain structure from thermal-fluid flow and grain growth simulations are implemented into the crystal plasticity model. An element elimination and reactivation method is proposed to model the melting and solidification and to reinitialize state variables, such as the plastic deformation, in the reactivated elements. The accuracy of this method is judged against previous method based on the stiffness degradation of liquid regions by comparing the plastic deformation as a function of time induced by thermal stresses. The method is used to investigate residual stresses parallel and perpendicular to the laser scan direction, and the correlation with the maximum Schmid factor of the grains along those directions. The magnitude of the residual stress can be predicted as a function of the depth, grain orientation and position with respect to the molten pool. The simulation results are directly comparable to X-ray diffraction experiments and stress–strain curves.

316 stainless steel↗

DOE OSTI2026

Thermodynamics of Bimetallic Joints between Titanium and Tantalum Produced by Laser Powder Bed Fusion

Laser powder bed fusion (LBPF) is currently the most mature metal additive manufacturing (AM) technology. While it does not have the same flexibility as directed energy deposition techniques to produce compositional gradients, LPBF can still be used to generate bimetallic parts by depositing one metal on a build plate made of another. Here, in this study, we print combinations of Ti-6Al-4V with Ta and characterize defects that occur at the interface. We use thermodynamic modeling to explain the formation of keyhole porosity and solidification cracks when Ta is built on a Ti baseplate, and the lack of defects when the materials are reversed. By understanding the mechanisms that lead to defect formation, the methodology demonstrated here can be applied to other material systems to efficiently design bimetallic LPBF processes.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Grain structure and texture selection regimes in metal powder bed fusion

Additive manufacturing (AM) offers opportunities to produce complex part geometries not possible with conventional processing and in some cases even improve part performance. However, adoption has been slowed by difficulties assessing microstructure variability and there is no straightforward approach to relate processing to grain structure characteristics. In this study, datasets from AdditiveFOAM heat transport simulations of laser powder bed fusion (LPBF) are used to drive ExaCA simulations of grain structure. The GPU utilization of ExaCA and an algorithmic update for modeling melt pool overlap region solidification enabled rapid and parallel simulation across a wider range of process conditions than previously explored with cellular automata-based solidification models. A texture selection angle $θ_s$ is defined based on melt pool overlap geometry, and the range of $θ_s$ over which a commonly observed texture transition occurs in characterized AM builds was well-reproduced by ExaCA simulations over a wide range of melt pool shape, hatch spacing, and layer height. ExaCA simulations with 90 degree rotation of the scan direction on every other layer reproduced a number of trends from the AM literature including grain refinement, the dominance of layers with larger melt pools on the final grain structure, and the weakening or strengthening of texture depending on odd and even layer melt pool overlap geometry. EBSD data from a benchmark AM part is used to validate the simulated mechanism of a layer rotation-induced texture strengthening effect. Importantly, these results expand the understanding of the mechanisms for texture selection in alloys with cubic crystal symmetry and offer an approach to easily evaluate processing conditions. With this new understanding, these modeling tools will enable anticipation of previously unexpected variations in grain structure and target specific microstructures and properties.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Study of alkaline carbonate cooling to mitigate Ex-Vessel molten corium accidents

To mitigate adverse effects from molten corium following a reactor pressure vessel failure (RPVF), some new reactor designs employ a core catcher and a sacrificial material (SM), such as ceramic or concrete, to stabilize the molten corium and avoid containment breach. Existing reactors cannot easily be modified to include these SMs but could be modified to allow injectable cooling materials. Current reactor designs are limited to using water to stabilize the corium, but this can create other issues such as reaction of water with the concrete forming hydrogen gas. Here the novel SM proposed is a granular carbonate mineral that can be used in existing light water reactor plants. The granular carbonate will decompose when exposed to heat, inducing an endothermic reaction to quickly solidify the corium in place and producing a mineral oxide and carbon dioxide. Corium spreading is a complex process strongly influenced by coupled chemical reactions, including decay heat from the corium, phase change, and reactions between the concrete containment and available water. A recently completed Sandia National Laboratories laboratory directed research and development (LDRD) project focused on two research areas: experiments to demonstrate the feasibility of the novel SM concept, and modeling activities to determine the potential applications of the concept to actual nuclear plants. Small-scale experiments using lead oxide (PbO) as a surrogate for molten corium demonstrate that the reaction of the SM with molten PbO results in a fast solidification of the melt due to the endothermic carbonate decomposition reaction and the formation of open pore structures in the solidified PbO from CO 2 released during the decomposition. A simplified carbonate decomposition model was developed to predict thermal decomposition of carbonate mineral in contact with corium. This model was incorporated into MELCOR, a severe accident nuclear reactor code. A full-plant MELCOR simulation suggests that by the introduction of SM to the reactor cavity prior to RPVF ex-vessel accident progression, e.g., core-concrete interaction and core spreading on the containment floor, could be delayed by at least 15 h; this may be enough for additional accident management to be implemented to alleviate the situation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Melting and solidification dynamics during laser melting of reaction-based metal matrix composites uncovered by in-situ synchrotron X-ray diffraction

Laser additive manufacturing (AM) of reaction-based metal matrix composites (MMCs) involves highly complex and non-equilibrium material transformation behavior, including melting, dissolution, precipitation, and solidification. Yet, the dynamics and interplay of these phase transformation processes remain poorly understood, posing substantial challenges in identifying the microstructure formation mechanism, and predicting and controlling the microstructure in the printed parts. Here, in this study, we performed the in-situ X-ray diffraction experiment to characterize the phase evolution dynamics of the 316L + 10 vol.%TiC system during laser melting, which provides direct and quantitative insights of the complex phase reaction and evolution dynamics under rapid heating and cooling conditions relevant to additive manufacturing of reaction-based MMCs. Further in-depth thermodynamic and kinetic calculations revealed that most of the phase evolution behavior observed in the in-situ X-ray diffraction experiment cannot be solely explained by widely used equilibrium thermodynamic models, and diffusion-controlled nonequilibrium dissolution and precipitation kinetics must be considered to elucidate the complex phase evolution behavior, including incomplete TiC dissolution, and three-step TiC precipitation. The three distinct types of precipitates generate unique hierarchical TiC micro- and nanostructures, which enhances the yield strength from 513 MPa to 877 MPa by 71 %, tensile strength from 628 MPa to 1054 MPa by 68 %, and Young's modulus from 193 GPa to 221 GPa by 14 %. The findings of our research provide the knowledge foundation for the design of unique microstructures and advanced MMC materials through laser AM.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Thermal expansion of liquid Fe-S alloy at high pressure

The local structure and density of liquid Fe-S alloys at high pressure have been determined in situ by combined angle and energy dispersive X-ray diffraction experiments in a multi-anvil apparatus, covering a large temperature and compositional range. Precise density measurements collected for increasing temperature allowed us to directly derive the thermal expansion coefficients for liquid Fe-S alloys as a function of composition. In turn, thermal expansion has been used to refine thermodynamic models and to address the crystallization regime of telluric planetary cores by comparing the adiabatic temperature gradient and the slope of the liquidus in the Fe-FeS system. For Fe-S cores of asteroids and small planetesimals, top-down solidification is the dominant scenario as the compositional domain for which the slope of the liquidus is greater than the adiabatic gradient is limited to a narrow portion on the Fe-rich side. However, bottom-up growth of the inner core is expected for S-poor cases, with this compositional domain expanding to more S-rich compositions with increasing pressure (size of the planetary body). In particular, bottom-up crystallization cannot be excluded for the Moon and Ganymede.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Quasicrystal stability and nucleation kinetics from density functional theory

The aperiodic order of quasicrystals bridges the amorphous and crystalline regime, so it has remained unclear whether quasicrystals are metastable or stable phases of matter. Density functional theory is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio methods. Here, in this work, we perform first-principles calculations on quasicrystal nanoparticles of increasing size, from which we can directly extrapolate their bulk and surface energies. Using this technique, we determine with high confidence that the icosahedral quasicrystals ScZn 7.33 and YbCd 5.7 are ground-state phases, thus revealing that translational symmetry is not a necessary condition for the zero-temperature stability of inorganic solids. Although we found the ScZn 7.33 quasicrystal to be thermodynamically stable, we show on a mixed thermodynamic and kinetic phase diagram that its solidification from the melt is limited by nucleation, which illustrates why even stable materials may be kinetically challenging to grow. Our techniques broadly open the door to first-principles investigations into the structure–bonding–stability relationships of aperiodic materials.

density functional theory↗

DOE OSTI2025

Microstructural heterogeneities in additively manufactured refractory alloy C103 and their implications for room and elevated temperature mechanical behavior

Considering the vast component design space enabled by fusion-based additive manufacturing (F-BAM) processes, e.g., directed energy deposition (DED), the scale-up manufacturing of Nb-alloys with F-BAM is advantageous for structural applications. However, varying thermokinetic parameters-induced microstructural heterogeneities are prevalent within the F-BAM processed alloys. Such microstructural heterogeneities can have significant implications for the room and elevated temperature mechanical behavior. While a few studies investigating F-BAM processed alloy C103 are available, none of these studies investigate the microstructural heterogeneities – including those associated with solidification growth modes and second phase particles – and the effect thereof on the mechanical behavior. To this end, we investigate the microstructurally heterogeneous regions with varying solidification growth morphologies, segregation behavior, and second phase particle attributes within the laser-DED processed alloy C103. The implications of such heterogeneous regions for room- and elevated-temperature tensile behavior and damage mechanisms are revealed. Particularly, the interface between the cellular and planar region is identified as susceptible to deformation localization. The implications of hot isostatic pressing (HIP) for the consolidation behavior, microstructural evolution, and resulting mechanical behavior are also discussed. Although the recrystallization and grain growth led to a reduced yield strength in the HIPed condition, the homogenization of microstructure alleviated the deformation localization sites, such as the planar/cellular interface within the melt pool. The homogenized microstructure alongside the enhanced consolidation upon HIP led to an enhanced elongation to failure. Findings establish microstructural design considerations in F-BAM processed Nb alloys and also facilitate design of post-processing heat treatments for achieving improved mechanical properties.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Texture evolution during processing and post-processing of maraging steel fabricated by laser powder bed fusion

Abstract In this study, the evolution of solidification texture during LPBF of Ti-free grade 300 maraging steel, and its effect on texture development during subsequent post-fabrication heat treatments was characterized using Electron Backscatter Diffraction (EBSD). It was found that in the as-fabricated state, no texture was observed in the room temperature martensitic phase. However, the reconstructed parent austenite phase displayed a Cube texture with a minor fraction of Rotated Goss texture. During subsequent aging treatments involving two different routes, namely direct aging of the as-fabricated samples, and conventional solution treatment + aging of the as-fabricated samples, significant changes in the texture components of parent austenite were observed, whereas no changes in texture were observed in the room temperature martensitic phase. During direct aging, it was found that with an increase in the aging temperature up to 520 °C, the texture components of the parent austenite changed from Cube/Rotated Goss to Brass, whereas during the conventional solution treatment and aging cycle, interestingly a change in texture component to rotated copper was observed. The transitions in texture components have been discussed using the concepts of recrystallization and twinning in austenite during annealing and/or aging, and strain energy release maximization (SERM) theory. Furthermore, the importance of these preferred orientations on the mechanical properties was quantified using transformation potential diagrams.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Strength-ductility synergy through microstructural and compositional heterogeneity in directed energy deposition additive manufacturing of face-centered cubic materials

Directed energy deposition (DED) is an additive manufacturing (AM) process based on welding technology and offers the advantages of large build volume, high deposition rate, and ability to fabricate multi-material parts. Epitaxial continuous columnar grain growth is a characteristic microstructural feature of DED processed alloys. In this study, a bamboo-like microstructure (periodic alternation of equiaxed and columnar structure) was produced by adopting an intermittent deposition strategy in 316L stainless steel and Inconel 625. The formation of a bamboo-like alternating microstructure was confirmed through electron backscattered diffraction (EBSD) analysis. Hardness mapping showed that the columnar to equiaxed transition (CET) occurred at the region right below the fusion line. A finite element (FE) model was used to investigate the relationship between the temperature gradient (G) and the solidification rate (R). The FE model showed a low G/R ratio at the region right below the interface promoting the CET. The grain size and material-dependent deformation behaviors are analyzed using digital image correlation (DIC). The lower deformation on the fine-grain regions observed in DIC analysis is attributed to a higher strain hardening rate, which is confirmed through dislocation density analysis on a tensile-interrupted specimen. The periodically alternating grain size coupled with the microstructural changes caused by intermittent deposition strategy result in a better strength-ductility synergy in both single-material and bimetallic specimens.

36 MATERIALS SCIENCE↗