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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

ExaCA v2.0: A versatile, scalable, and performance portable cellular automata application for additive manufacturing solidification

The previously established ExaCA software for performance portable alloy grain structure simulation has been updated to better represent the solidification behavior during complex alloy processing conditions, such as those encountered during metal additive manufacturing (AM), and for improved performance and scalability. Here, an extension to the time–temperature history input data format and the core ExaCA algorithm to include an arbitrary number of melting and solidification events yielded improved prediction of texture for various melt pool geometries, expanding the range of AM-relevant conditions that can be accurately simulated. Improved heat transport process simulation coupling, including the creation of large raster datasets from single track time–temperature history data and in-memory coupling with the new, performance portable finite difference code Finch, were also demonstrated in example studies on the effect of multilayer AM microstructure predictions on hatch spacing and cell size, respectively. Additional new features are detailed and demonstrated, including the ability to perform simulations using various interfacial response function forms, execute simulations on state-of-the-art hardware, improved usability through post-processing versatility, and improved strong and weak scaling performance. The performance, physics, and versatility improvements demonstrated here will further enable large-scale studies on AM process–microstructure relationships that were not previously possible. Furthermore, the usability improvements and ability to run coupled AM process–microstructure simulations using the Finch-ExaCA workflow will facilitate broader use of this open-source software by the computational materials community.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Atomistic to continuum modeling of solidification microstructures

We summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid–liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked to experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. The approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra- and inter-grain dynamical interactions on a grain scale.

36 MATERIALS SCIENCE↗
DOE OSTI2022

An OpenMP GPU-offload implementation of a non-equilibrium solidification cellular automata model for additive manufacturing

Here, in this paper, performance strategies on GPU-based HPC platforms of a cellular automata (CA) simulation code for non-equilibrium solidification, including nucleation, grain growth, solute partitioning and transport for the metal additive manufacturing (AM) process are investigated using OpenMP 4.5. To accurately report the speed-up for multicore CPUs and GPUs, a rigorous performance analysis employed optimizations appropriate for both CPU-only code (baseline) and GPU offload codes for an isothermal test problem. The performance results on Summit at the Oak Ridge Leadership Computing Facility indicate that using a precomputed list of interface cells significantly decreased the wall-clock time on GPUs. The speedup due to GPU acceleration was evaluated for a full Summit node and measured to be 1.8X when comparing a 6 MPI tasks run with 6 GPUs versus 36 MPI tasks on the CPU only. That speed-up was found to be 7.9X when comparing 6 MPI tasks with 6 GPUs versus the 6 MPI tasks running on the CPU only. Performance measurements showed that system total time is almost constant for runs with more than 96 MPI tasks (or GPUs), indicating that the GPU-accelerated code showed an excellent weak scaling performance. Finally, a rapid directional solidification problem was considered to demonstrate the CA code capability on Summit. It was found that a mesh size of at least 0.05 μm is recommended for the AM-like simulations in order to obtain accurate elongated grain microstructure and elongated subgrain features, which are in qualitative good agreement with experimental data. The results presented in this study indicate that the performance strategies on GPU-based HPC platforms for the CA code are appropriate for novel HPC exascale platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An operando synchrotron study on the effect of wire melting state on solidification microstructures of Inconel 718 in wire-laser directed energy deposition

Directed energy deposition (DED) with a coaxial wire-laser configuration has gained significant attention in recent years for the production of large-scale metallic components because of its low directional dependence, fast deposition rate, high feedstock efficiency, and low manufacturing costs. This work studies the coaxial wire-laser DED process of Inconel 718 alloy under a stable deposition condition with a relatively low input volumetric energy density (55.5J/mm 3 ). Post characterization reveals a cluster of refined grains at the center-bottom region of the as-printed track. Operando high-energy synchrotron X-ray experiments and multi-physics modeling are applied innovatively to study the fundamental mechanism responsible for the formation of this microstructure. The X-ray diffraction experiment provides direct evidence, which is supported by the simulation, that the feeding wire can reach the melt pool bottom and release solid particles (primarily carbides) near the mushy zone owing to insufficient melting. Consequently, these sub-micron sized particles suppress the growth of large columnar grains and cause the formation of unique microstructural heterogeneity. In conclusion, this discovery offers new opportunities for tailoring the solidification microstructure by controlling the melting state of the feedstock wire in DED process, in addition to commonly known factors such as the thermal gradient and solidification velocity.

42 ENGINEERING↗
DOE OSTI2014

Accelerating solidification process simulation for large-sized system of liquid metal atoms using GPU with CUDA

Molecular dynamics simulation is a powerful tool to simulate and analyze complex physical processes and phenomena at atomic characteristic for predicting the natural time-evolution of a system of atoms. Precise simulation of physical processes has strong requirements both in the simulation size and computing timescale. Therefore, finding available computing resources is crucial to accelerate computation. However, a tremendous computational resource (GPGPU) are recently being utilized for general purpose computing due to its high performance of floating-point arithmetic operation, wide memory bandwidth and enhanced programmability. As for the most time-consuming component in MD simulation calculation during the case of studying liquid metal solidification processes, this paper presents a fine-grained spatial decomposition method to accelerate the computation of update of neighbor lists and interaction force calculation by take advantage of modern graphics processors units (GPU), enlarging the scale of the simulation system to a simulation system involving 10 000 000 atoms. In addition, a number of evaluations and tests, ranging from executions on different precision enabled-CUDA versions, over various types of GPU (NVIDIA 480GTX, 580GTX and M2050) to CPU clusters with different number of CPU cores are discussed. The experimental results demonstrate that GPU-based calculations are typically 9∼11 times faster than the corresponding sequential execution and approximately 1.5∼2 times faster than 16 CPU cores clusters implementations. On the basis of the simulated results, the comparisons between the theoretical results and the experimental ones are executed, and the good agreement between the two and more complete and larger cluster structures in the actual macroscopic materials are observed. Moreover, different nucleation and evolution mechanism of nano-clusters and nano-crystals formed in the processes of metal solidification is observed with large-sized system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Processing of alnico permanent magnets by advanced directional solidification methods

Advanced directional solidification methods have been used to produce large (>15 cm length) castings of Alnico permanent magnets with highly oriented columnar microstructures. In combination with subsequent thermomagnetic and draw thermal treatment, this method was used to enable the high coercivity, high-Titanium Alnico composition of 39% Co, 29.5% Fe, 14% Ni, 7.5% Ti, 7% Al, 3% Cu (wt%) to have an intrinsic coercivity (H ci ) of 2.0 kOe, a remanence (B r ) of 10.2 kG, and an energy product (BH) max of 10.9 MGOe. These properties compare favorably to typical properties for the commercial Alnico 9. Directional solidification of higher Ti compositions yielded anisotropic columnar grained microstructures if high heat extraction rates through the mold surface of at least 200 kW/m 2 were attained. This was achieved through the use of a thin walled (5 mm thick) high thermal conductivity SiC shell mold extracted from a molten Sn bath at a withdrawal rate of at least 200 mm/h. However, higher Ti compositions did not result in further increases in magnet performance. Images of the microstructures collected by scanning electron microscopy (SEM) reveal a majority α phase with inclusions of secondary αγ phase. Transmission electron microscopy (TEM) reveals that the α phase has a spinodally decomposed microstructure of FeCo-rich needles in a NiAl-rich matrix. In the 7.5% Ti composition the diameter distribution of the FeCo needles was bimodal with the majority having diameters of approximately 50 nm with a small fraction having diameters of approximately 10 nm. The needles formed a mosaic pattern and were elongated along one <001> crystal direction (parallel to the field used during magnetic annealing). Cu precipitates were observed between the needles. Regions of abnormal spinodal morphology appeared to correlate with secondary phase precipitates. The presence of these abnormalities did not prevent the material from displaying superior magnetic properties in the 7.5% Ti composition. As a result, higher Ti compositions did not display the preferred spinodal microstructure, explaining their inferior magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Effect of carbon content on solidification behaviors and morphological characteristics of the constituent phases in Cr-Fe-C alloys

A combination of transmission electron microscopy, electron backscatter diffraction and wavelength dispersive spectrum has been used to identify crystal structure, grain boundary characteristic and chemical composition of the constituent phases in Cr-Fe-C alloys with three different carbon concentrations. Depending on the three different carbon concentrations, the solidification structures are found to consist of primary {alpha}-phase and [{alpha} + (Cr,Fe){sub 23} C{sub 6}] eutectic in Cr-18.4Fe-2.3 C alloy; primary (Cr,Fe){sub 23} C{sub 6} and [{alpha} + (Cr,Fe){sub 23} C{sub 6}] eutectic in Cr-24.5Fe-3.8 C alloy and primary (Cr,Fe){sub 7} C{sub 3} and [{alpha} + (Cr,Fe){sub 7} C{sub 3}] eutectic in Cr-21.1Fe-5.9 C alloy, respectively. The grain boundary analysis is useful to understand growth mechanism of the primary phase. The morphologies of primary (Cr,Fe){sub 23} C{sub 6} and (Cr,Fe){sub 7} C{sub 3} carbides are faceted structures with polygonal shapes, different from primary {alpha}-phase with dendritic shape. The primary (Cr,Fe){sub 23} C{sub 6} and (Cr,Fe){sub 7} C{sub 3} carbides with strong texture exist a single crystal structure and contain a slight low angle boundary, resulting in the polygonal growth mechanism. Nevertheless, the primary {alpha}-phase with relative random orientation exhibits a polycrystalline structure and comprises a massive high-angle boundary, caused by the dendritic growth mechanism. - Highlights: Black-Right-Pointing-Pointer Microstructures of the as-clad Cr-based alloys are characterized by TEM. Black-Right-Pointing-Pointer EBSD technique has been use to characterize the grain boundary of primary phases. Black-Right-Pointing-Pointer We examine transitions in morphology about the primary phases. Black-Right-Pointing-Pointer Morphologies of primary carbides are polygonal different from primary {alpha}-phase. Black-Right-Pointing-Pointer Solidification structures rely on C concentrations in Cr-Fe-C alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Solidification observations and sliding wear behavior of vacuum arc melting processed Ni-Al-TiC composites

Monolithic Ni{sub 3}Al and Ni-25 at.%Al intermetallic matrix TiC-reinforced composites were successfully produced by vacuum arc melting. TiC crystals were formed through a dissolution-reprecipitation mechanism and their final morphology is explained by means of a) Jackson's classical nucleation and growth phenomena and b) solidification rate considerations. The TiC presence altered the matrix microconstituents most likely due to specific melt-particle interactions and crystal plane epitaxial matching. TiC particles caused a significant decrease on the specific wear rate of the monolithic Ni{sub 3}Al alloy and the possible wear mechanisms are approached by means of a) surface oxidation, b) crack/flaws formation, c) material detachment and d) debris-counter surfaces interactions. - Highlights: Black-Right-Pointing-Pointer Vacuum arc melting (VAM) of Ni-Al based intermetallic matrix composite materials. Black-Right-Pointing-Pointer Solidification phenomena examination. Black-Right-Pointing-Pointer TiC crystal formation and growth mechanisms. Black-Right-Pointing-Pointer Sliding wear examination.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Characterization on carbide of a novel steel for cold work roll during solidification process

A novel steel for cold work roll was developed in this work. Its phase structures were determined by X-ray diffraction, and phase transformation temperatures during the cooling process were measured by Differential Scanning Calorimeter. The Fe–C isopleths of the steel were calculated by Thermo-Calc to preliminarily determine the characteristic temperatures of the different phases. Then the specimens were quenched at these characteristic temperatures. The typical microstructures were observed by Optical Microscopy and Field Emission Scanning Electron Microscopy with Energy Disperse Spectroscopy. The results show that α-Fe, MC, M{sub 2}C and M{sub 7}C{sub 3} precipitate when the specimen is cooled slowly to room temperature. According to the DSC curve and the Fe–C isopleths, the characteristic temperatures of the phase transformation and carbide precipitation are chosen as 1380 °C, 1240 °C, 1200 °C and 1150 °C respectively. Primary austenite precipitates at 1380 °C, then eutectic reaction occurs in residual liquid after quenching and the eutectic microstructures distribute along the crystal grain boundary. The eutectic MC is leaf-like and eutectic M{sub 2}C is fibrous-like. Both of them precipitate in ternary eutectic reaction simultaneously at 1240 °C, grow together in the form of dendrite along the crystal grain boundary. Secondary MC precipitates from the austenitic matrix at 1200 °C and nucleates at the position where eutectic MC located accompanied by the dissolving of eutectic carbides. The mixed secondary M{sub 2}C and M{sub 7}C{sub 3} precipitate at 1150 °C. The secondary M{sub 2}C is strip-like and honeycomb-like, while the M{sub 7}C{sub 3} is chrysanthemum-like and maze-like. - Highlights: • The solidification process was analyzed by Thermo-Calc, DSC, XRD and SEM observation. • Primary and secondary carbides precipitated during solidification were determined. • The three dimensional morphologies of all carbides was observed. • The eutectic MC exhibits the dendritical structure which was not observed before.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A mixture of massive and feathery microstructures of Ti48Al2Cr2Nb alloy by high undercooled solidification

A mixture of massive and feathery microstructures was observed in Ti48Al2Cr2Nb alloy subjected to the undercooled solidification rather than the heat treatments in most cases. Double recalescence events and primary β solidification confirmed that massive γ phase did not directly nucleate from the undercooled melt but formed during the solid-state transformations. It is believed that small white areas (aluminium-poor) along lamellar grain boundaries may be closely related to the formation of massive γ phase and feathery γ phase. High dislocation density and stacking faults were detected in massive γ phase by transmission electron microscopy. The high energy of defects and undercooling in the solid state phase transformation can provide sufficiently high driving force for the nucleation of massive γ phase. - Graphical abstract: Display Omitted - Highlights: • A mixture of massive and feathery microstructures was observed. • Massive γ formed during the solid-state transformations. • Defects and undercooling provide driving force for the nucleation of massive γ.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Formation of less-known structurally complex ζ{sub b} and orthorhombic quasicrystalline approximant ε{sub n} on solidification of selected Al–Pd–Cr alloys

The evolution of phases was investigated on cooling of Al{sub 71}Pd{sub 24}Cr{sub 5}, Al{sub 73}Pd{sub 20}Cr{sub 7}, and Al{sub 73}Pd{sub 23}Cr{sub 4} alloys from 1350 °C down to ambient temperature with the rate of 10 °C·min{sup −1}. To perform the investigation, differential thermal analysis, synchrotron X-ray powder diffraction, and scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy were used. In all the investigated alloys structurally complex phases ε{sub n} (ε{sub 6} + ε{sub 28}) and ζ{sub b}, as well as the δ-phase were identified. Based on the results of differential thermal analysis, sequences of phase transformations were determined. The Al{sub 71}Pd{sub 24}Cr{sub 5} alloy started to solidify at 1031.4 °C through β. Primary dendrites of ζ{sub b} were observed in Al{sub 73}Pd{sub 20}Cr{sub 7} and Al{sub 73}Pd{sub 23}Cr{sub 4} alloys. In the second step of solidification δ and/or ζ{sub b} were formed. The peritectic reaction, liquid + ζ{sub b} + δ → ε{sub n} + ζ{sub b} + δ, leading to the formation of the quasicrystalline approximant ε{sub n} (ε{sub 6} + ε{sub 28}) took place in the final step of solidification at approximately 792 °C. - Highlights: • Structurally complex ε{sub n} (ε{sub 6} + ε{sub 28}), ζ{sub b} and δ-phases were identified. • The Al{sub 71}Pd{sub 24}Cr{sub 5} alloy started to solidify at 1031.4 °C through the primary β phase. • The Al{sub 73}Pd{sub 20}Cr{sub 7} and Al{sub 73}Pd{sub 23}Cr{sub 4} alloys solidified in the same way. • The quasicrystalline approximant ε{sub n} (ε{sub 6} + ε{sub 28}) was formed at approximately 792 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Widmannstätten laths in Ti48Al2Cr2Nb alloy by undercooled solidification

Widmannstätten laths in Ti48Al2Cr2Nb alloy were obtained by containerless electromagnetic levitation during undercooled solidification rather than heat treatments in most cases. The nucleation of γ{sub Widmannstätten} is confirmed by the thermal history of the second recalescence behaviour. High dislocation density, stacking faults and dislocation slip are observed by transmission electron microscopy. By quantitative analysis of the transformation energy, the driving force for γ{sub Widmannstätten} in the solid state phase transformation is calculated, compared with that of heat treatments. Meanwhile, the proper undercoolings (ΔT = 257–300 K), post-solidification cooling rates (11.1–29.1 K/s), the fine lamellar colony sizes (306–467 μm) and proper undercoolings in the solid state phase transformation are in favour of promoting the formation of Widmannstätten laths at moderate undercoolings. - Graphical abstract: Display Omitted - Highlights: • Widmannstätten laths were observed in undercooled TiAl alloy. • The influencing factors were discussed in undercooled TiAl alloy. • An analysis of the nucleation of γ{sub Widmannstätten} is carried out.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A novel interface strengthening layer: Nanoscale AuCu super-structure formed during Au80Sn20/Cu rapid solidification soldering process

Highlights: • The nanoscale AuCu super-structure formed in Au80Sn20/Cu soldering joint. • The phase-transformation diffusion mechanism of Au80Sn20/Cu soldering process was studied. • The orientation relationship of Au80Sn20/Cu intermetallic compounds was investigated. • The interfacial strengthening mechanism of nanoscale AuCu layer was discussed. - Abstract: Phase composition and orientation of intermetallic compounds layers determine the functional and mechanical properties of solder joints. In this paper, interfacial reaction and strengthening mechanism of Au80Sn20/Cu joint by rapid solidification reflow soldering were studied. The Au80Sn20/Cu solder joint by rapid solidification reflow soldering exhibit a superior shear property, and the shear strength reaches up to 90 MPa. It is found that a new nanoscale AuCu super-structure formed in the interfacial intermetallic compounds layer, which is coherent with the [001] Cu substrate. The orientation relationship of Cu matrix/interfacial intermetallic compounds is determined to be [001]{sub Cu}∥[001]{sub AuCu}∥[ 2-bar 4 2-bar 3]{sub (AuCu){sub 5Sn}} and (200){sub Cu}∥(200){sub AuCu}∥(10 1-bar 0){sub (AuCu){sub 5Sn}}. Nanoscale AuCu super-structure influences the interface slip direction and provides interface misfit dislocation, hinder the dislocation movement, lead to the interface strengthening effect. Our finding on nanoscale AuCu super-structure formed during Au80Sn20/Cu soldering process not only sheds light on future research direction but also provides practical guidance to the engineers in solder industry.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Solidification behavior and cracking mechanisms of Ru-containing BCC-B2 superalloys

Many precipitation-strengthened alloys are highly susceptible to cracking during additive manufacturing (AM), which often requires compositional adjustments to mitigate. Recently, it has been demonstrated that refractory BCC alloys can be precipitation strengthened with ordered Ru-containing B2 precipitates to temperatures exceeding 1200 °C. This motivates a study of the potential fabricability of quaternary and quinary refractory BCC-B2 alloys by AM using single track laser experiments. Alloys with greater than 9 at.% Ru exhibit crack formation upon cooling. Solidification cracking was observed in all Zr-containing alloys, which can be mitigated by substituting Hf. Furthermore, this cracking is attributed to the strong partitioning of Zr during solidification, as revealed by characterization of alloy solidus, liquidus, and partition coefficients. Hf 5 Ru 4 -Nb 63 V 28 is identified as a promising BCC-B2 composition with a high B2 solvus (>1300 °C) and solidus (1695 °C) along with a high resistance to cracking.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Solidification of Au-Cu-Si alloys investigated by a combinatorial approach

Composition libraries of Au-Cu-Si films comprising 800 composition patches were fabricated through co-sputtering deposition from elemental targets. The gold composition varies between 47% (compositions are in atomic percentage) and 81%, copper between 8% and 40%, and silicon between 6% and 36% within the library. We designed and used a high-throughput optical characterization method to detect melting and solidification based on changes in the film's contrast; further microscopy characterization reveals the microstructure. This approach reveals the composition dependence of the nucleation temperature and primary phase, which allows us to draw conclusions about glass forming ability and to identify bulk metallic glass forming compositions. Our solidification results suggest that the best glass forming composition coincides with the composition at which a transition from one primary phase to another occurs. We show that in general this transition is not at the eutectic composition but at the lowest nucleation temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Thermoelectric magnetic flows in melt during directional solidification

Thermoelectric magnetic (TEM) flows in melts, which are generated by TEM forces in liquids, were uncovered by the shape evolution of the planar solid/liquid interface during directional solidification. The solid/liquid interface developing from an initially tilted shape to a nearly flat one has been in situ and real-time observed by means of synchrotron X-ray radiography. The corresponding numerical 3D simulations and velocity measurements of flows in the melt confirm that TEM flows exist and respond to this interface shape change. This observation provides visible evidence for TEM flows in melt and their influence on the solid/liquid interface dynamics when directional solidification is conducted in a magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Modelling morphology evolution during solidification of IPP in processing conditions

During polymer processing, crystallization takes place during or soon after flow. In most of cases, the flow field dramatically influences both the crystallization kinetics and the crystal morphology. On their turn, crystallinity and morphology affect product properties. Consequently, in the last decade, researchers tried to identify the main parameters determining crystallinity and morphology evolution during solidification In processing conditions. In this work, we present an approach to model flow-induced crystallization with the aim of predicting the morphology after processing. The approach is based on: interpretation of the FIC as the effect of molecular stretch on the thermodynamic crystallization temperature; modeling the molecular stretch evolution by means of a model simple and easy to be implemented in polymer processing simulation codes; identification of the effect of flow on nucleation density and spherulites growth rate by means of simple experiments; determination of the condition under which fibers form instead of spherulites. Model predictions reproduce most of the features of final morphology observed in the samples after solidification.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Influence of solidification accelerators on structure formation of anhydrite-containing binders

The article presents results of scientific analysis of chemical additives influence on acid fluoride binder. It was found that the influence of sulfate nature additives on the process of hydration and solidification of the binder is similar to influence of additives on indissoluble anhydrite. Additives with SO{sub 4}{sup 2−} anion NO{sup −} are more efficient. The mentioned additives according to accelerating effect belong to the following succession: K{sub 2}SO{sub 4} > Na{sub 2}SO{sub 4} > FeSO{sub 4} > MgSO{sub 4}. Facilitation of the process of hydration and solidification of the binder, increase in density and durability of the binder (32 MPa) is to the greatest extent achieved with the introduction of 2% sodium sulfate additive of the binder’s mass into the composition of the binder along with the ultrasonic treatment of water solution. Directed crystal formation process with healing of porous structure by new growths presented as calcium sulfate dehydrate and hydroglauberite provides positive effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗