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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Study of the Printability, Microstructures, and Mechanical Performances of Laser Powder Bed Fusion Built Haynes 230

The nickel-based superalloy, Haynes 230 (H230), is widely used in high-temperature applications, e.g., heat exchangers, because of its excellent high-temperature mechanical properties and corrosion resistance. As of today, H230 is not yet in common use for 3D printing, i.e., metal additive manufacturing (AM), primarily because of its hot cracking tendency under fast solidification. The ability to additively fabricate components in H230 attracts many applications that require the additional advantages leveraged by adopting AM, e.g., higher design complexity and faster prototyping. In this study, we fabricated nearly fully dense H230 in a laser powder bed fusion (L-PBF) process through parameter optimization. The efforts revealed the optimal process space which could guide future fabrication of H230 in various metal powder bed fusion processes. The metallurgical analysis identified the cracking problem, which was resolved by increasing the pre-heat temperature from 80 °C to 200 °C. A finite element simulation suggested that the pre-heat temperature has limited impacts on the maximum stress experienced by each location during solidification. Additionally, the crack morphology and the microstructural features imply that solidification and liquation cracking are the more probable mechanisms. Both the room temperature tensile test and the creep tests under two conditions, (a) 760 °C and 100 MPa and (b) 816 °C and 121 MPa, confirmed that the AM H230 has properties comparable to its wrought counterpart. The fractography showed that the heat treatment (anneal at 1200 °C for 2 h, followed by water quench) balances the strength and the ductility, while the printing defects did not appreciably accelerate part failure.

14 SOLAR ENERGY↗

DOE OSTI2021

Deterioration mechanism of alkali-activated materials in sulfuric acid and the influence of Cu: A micro-to-nano structural, elemental and stable isotopic multi-proxy study

In this study, a multi-proxy approach combining {sup 29}Si, {sup 27}Al and {sup 1}H MAS-NMR, FEG-EPMA, XANES at the Cu K-edge and XRD analytics with hydrochemical tools such as ICP-OES analyses, oxygen-isotope signatures, and thermodynamic modelling was applied to K-silicate-activated metakaolin specimens - with and without CuSO{sub 4}·5H{sub 2}O addition - exposed to sulfuric acid at pH = 2 for 35 days. The results revealed a multistage deterioration mechanism governed by (i) acid diffusion, (ii) leaching of K-A-S-H, (iii) microstructural damage related to precipitation of expansive (K,Ca,Al)-sulfate-hydrate phases (iv) complete dissolution of the K-A-S-H framework, (v) and formation of silica gel in the outermost corroded regions. Copper ions were mainly located in layered spertiniite-chrysocolla-like phases in the as-cured materials. The results demonstrate an overall negative effect of Cu addition on chemical material durability, implying that the reported higher durability of Cu-doped AAM in biocorrosion environments can be best explained by bacteriostatic effects.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Computational design of microarchitected porous electrodes for redox flow batteries

Porous electrodes are used as the core reactive component across electrochemical technologies. In flowing systems, controlling the fluid distribution, species transport, and reactive environment is critical to attaining high performance. However, conventional electrode materials like felts and papers provide few opportunities for precise engineering of the electrode and its microstructure. To address these limitations, architected electrodes composed of unit cells with spatially varying geometry determined via computational optimization are proposed. Resolved simulation is employed to develop a homogenized description of the constituent unit cells. These effective properties serve as inputs to a continuum model for the electrode when used in the negative half-cell of a vanadium redox flow battery. Porosity distributions minimizing power loss are then determined via computational design optimization to generate architected porosity electrodes. The architected electrodes are compared to bulk, uniform porosity electrodes and found to lead to increased power efficiency across operating flow rates and currents. The design methodology is further used to generate a scaled-up electrode with comparable power efficiency to the bench-scale systems. Finally, the variable porosity architecture and computational design methodology presented here thus offers a novel pathway for automatically generating spatially engineered electrode structures with improved power performance.

25 ENERGY STORAGE↗

DOE OSTI2025

A sensing material-free and simple readout MEMS sensor for detecting Helium

Abstract In this work, we report a method that enables a standard electrostatic MEMS device to perform complex sensing functionalities, such as detecting the presence of helium without a sensing material or a conditioning circuit. Helium is a noble, odorless, non-reactive gas that is very challenging to detect. It is used in critical applications such as storing nuclear fuel waste inside a dry cask. In these applications, its leakage from the dry cask may indicate the cask's safe operation's degradation. A departure from the common practice of exciting the MEMS around its mechanical resonance, the method is based on exciting the MEMS around its electrical resonance circuit. This method shows that the tiny difference between the air dielectric constant (1.00059) and helium (1.000067) corresponding to only a few Femtofarad level capacitances produces a 25 mV difference without a conditioning circuit. Simulation results confirmed those findings and explored the sensor response at different operation conditions. This method eliminates the need for a heated microstructure and the need for absorption material. This method is not limited to gas sensing. It can be applied to other sensing mechanisms, such as acceleration and pressure measurements, and eliminate the complex circuit to read small capacitance in these applications.

Mohaidat, Sulaiman↗

DOE OSTI2022

MEUMAPPS (C++ Version)

Many materials, metal alloys in particular, have features on the on micrometer or nanometer scale that have a large impact on the properties of the material. These features are known as the microstructure of the material. Understanding why and how the microstructure forms in a material is of fundamental scientific interest as well as of significant technological interest. The capability to predict microstructure evolution in a material allows the intentional design of microstructures and hence the intentional design of material properties. The phase-field method is one of the leading methods for predicting microstructure evolution. One of the most significant problems for phase-field models is their computational expense. Even limited phase-field simulations can easily require thousands of CPU core-hours to complete, which significantly limits their use. This code provides both a general framework for creating scalable, GPU-accelerated phase-field model applications as well as several applications themselves. The code is capable of using hundreds of GPUs efficiently, which greatly reduces the time required to perform simulations. The code is written with an emphasis on performance portability, that is the ability for the code to run efficiently on a number of different computing architectures without modification of the source code. The performance portability of this code is primarily enabled through the use of two libraries, Kokkos (performance portable data structures and execution patterns) and heFFTe (performance portable distributed 3D fast Fourier transforms). The code consists of a core library, applications, and tests. The core library includes shared functionality between applications. This includes interfaces with fast Fourier transform (FFT) libraries such as heFFTe, data structures based on Kokkos, file input and output capabilities, and a solver for infinitesimal strain mechanical equilibrium problems. Five applications are included in the code. The flagship application is the MEUMAPPS-SS application, which implements the Kim-Kim-Suzuki phase-field model for precipitation for an arbitrary number of phases and components in a metal alloy. Five simpler applications are also included that solve the Eshelby inclusion problem, Allen-Cahn equation, the coupled Allen-Cahn and diffusion equations, and the Cahn-Hilliard equation. The code includes two applications to solve the Cahn-Hilliard equation, one with constant-step-size first-order time integration and the second with adaptive high-order time integration.

DeWitt, Stephen [Oak Ridge National Lab. (ORNL), O↗

DOE OSTI2024

Permeation Properties of Disordered Metal-Organic Framework Membranes Made by Vapor Phase Ligand Treatment

Zeolitic imidazolate frameworks (ZIFs) are nanoporous molecular sieves offering exciting opportunities for membrane- and adsorption-based gas separations. The Tsapatsis group developed an all-vapor-phase ligand induced permselectivation (LIPS) method for the fabrication of ZIF nanocomposite membranes. The LIPS method consists of a combination of atomic layer deposition of a dense oxide inside the mesopores of a porous support followed by transformation of the dense oxide deposit to nanoporous ZIF by exposure to sublimated vapors of an imidazolate ligand. It enables the formation of thin nanocomposite films consisting of ZIF deposited inside pores with diameters smaller than 10 nm. Vapor-phase conversion of the impermeable ZnO to ZIF increases flux of certain gases more than others. Vapor phase linker/ligand treatment (VPLT) can further modify the properties of LIPS and other membranes. The combination of LIPS with VPLT provides an all-vapor methodology for making and modifying ZIF membranes with the ability to control the ZIF deposit composition and the level of confinement in a variety of mesoporous supports. The propylene/propane separation performance of LIPS/VPLT ZIF membranes confined (entirely or partially) inside mesopores is remarkably superior to that of most conventional ZIF membranes consisting of unconfined (deposited on the external surface of porous supports) polycrystalline films. The accomplishments of this award are: (i) understanding of the LIPS process using mathematical models of atomic layer deposition (ALD), (ii) development of surface modification methods (vapor, e-beam, plasma, and X-ray treatments) to tune permeation properties, (iii) microstructural control of ZIF-8 films using ALD (support modification, direct ALD, and by use of in situ permeability monitoring), (iv) molecular simulations, and (v) thin film characterization and adsorption measurements using spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Metallurgical Analysis and Forward Modeling of Weld Distortion in SMR Containment Vessels

This work aimed to apply Sandia’s expertise in metallurgy and modeling to enable the use of hybrid laser arc welding for building nuclear reactor containment structures, via a collaboration with Holtec International. Experimental observations were coupled with finite element analysis to resolve microstructure development, mechanical properties, distortion, and residual stress in welds relevant to the production of the Holtec SMR-160. High residual stresses were observed in welds that were not subjected to preheat. Meanwhile, the microstructure of the welds generally exhibited a narrow heat affected zone relative to conventional arc welds. FEA appeared to be effective in simulating the thermal/mechanical conditions that occur during hybrid laser arc welding of simplified and instrumented test welds. Subsequently, FEA was used to perform sensitivity analyses for various weld geometries that would be prohibitively costly to assess with physical experiments. Insights from the study were used to inform Holtec’s welding process, and successful production welds were performed in 2025.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Processing, Microstructure, and Properties of Bimetallic Steel-Ni Alloy Powder HIP

This work explores technical feasibility in hot isostatic pressing (HIP) manufacturing of an integral bimetallic component using steel and Ni alloy powder for supercritical carbon dioxide (sCO2) turbomachinery. Lab-scale bimetallic HIP specimens using HAYNES® 282® and SS316L or SS415 powder are investigated in powder configuration, heat treatment, microstructure, and tensile properties up to 400 °C. Interdiffusion profiles at dissimilar alloy interfaces caused by HIP cycle is predicted by DICTRA simulations and validated by electron probe microanalysis (EPMA). The interdiffusion distance of most elements is around 100 μm, while C and N have a higher interdiffusion distance. Dense distribution of Ti-rich carbonitrides and alumina particles are found to decorate prior particle boundaries near joining interface on the 282 side, affecting tensile strength across interface as well as tensile failure location. A higher amount of excessive carbonitride formation near interface is observed in SS316L/282 than in SS415/282, which is consistent with the predicted greater degree of interdiffusion effect in SS316L/282. Typical HAYNES® 282® heat treatment condition is applicable to 282/SS316L and 282/SS415 combinations, resulting in a higher strength than cast CF8M and CA6NM. A pilot-scale bimetallic SS415/282 pipe is then demonstrated to show the promise of scaleup.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Modeling material failure with a vectorized routine

The computational aspects of modelling material failure in structural wood members are presented with particular reference to vector processing aspects. Wood members are considered to be highly orthotropic, inhomogeneous, and discontinuous due to the complex microstructure of wood material and the presence of natural growth characteristics such as knots, cracks and cross grain in wood members. The simulation of strength behavior of wood members is accomplished through the use of a special purpose finite element/fracture mechanics routine, program STARW (Strength Analysis Routine for Wood). Program STARW employs quadratic finite elements combined with singular crack tip elements in a finite element mesh. Vector processing techniques are employed in mesh generation, stiffness matrix formation, simultaneous equation solution, and material failure calculations. The paper addresses these techniques along with the time and effort requirements needed to convert existing finite element code to a vectorized version. Comparisons in execution time between vectorized and nonvectorized routines are provided.

Cramer, S. M.↗

NASA NTRS2018

Recent Developments to the Porous Microstructure Analysis (PuMA) Software

The Porous Microstructure Analysis (PuMA) software is a suite of tools for the analysis of porous materials and generation of material microstructures. From microstructural data, often obtained through X-ray microtomography, PuMA can determine a number of effective material properties and perform material response simulations. Version 2.2 includes capabilities for computing volume fractions, porosity, specific surface area, effective thermal and electrical conductivities, and continuum and rarefied diffusive tortuosity. PuMA can also simulate competitive diffusion/reaction processes at the micro-scale, such as surface oxidation. In this poster, recent advancements to the PuMA software are detailed, including the full refactoring of PuMA into v3.0, a new module to compute heat conduction in anisotropic materials, a particle method for simulating molecular beam experiments, a new finite-volume Laplace solver, complex fibrous material generation, woven material generation, and a coupling of PuMA with the DAKOTA software for advanced statistics.

PuMA↗

NASA NTRSDate not supplied

Special Grain Boundaries in NiTi Shape Memory Alloys as Sites for Preferential Martensite Nucleation

Shape memory alloys (SMAs) exhibit unique thermomechanical properties due to a reversible martensitic transformation which can be controlled via chemical composition and microstructural features. Among the latter, grain boundaries (GBs) are key in determining how the transformation nucleates and propagates. We performed molecular dynamics simulations to examine the roles of a few special GBs in the austenite phase of NiTi. The GBs can act as preferential host sites for martensite nuclei which can substantially lower the nucleation barrier for transformation and thereby result in reduced thermal hysteresis, an important SMA property for cyclic actuation applications. Free energy calculations show that a characteristic of these GBs is a negative entropy which drops sharply close to the transformation temperature, an anomalous behavior for GBs with fixed composition which is a direct result of the martensitic transformation. We discuss implications of these results with respect to SMA processing techniques for achieving improved properties.

Gabriel Plummer↗

DOE OSTI2022

Optimization of WAAM Process to Produce AUSC Components with Increased Service Life

Additive manufacturing has the potential to revolutionize industrial hardware and unlock efficiency gains through the fabrication of geometries and architectures not possible by conventional processing. Wire Arc Additive manufacturing (WAAM) process is a class of directed energy deposition process enabling higher build rate and allowing custom wire feedstock allowing spatial variation of microstructure. The larger spot size and lower speed creates a larger melt pool, reducing residual stress and often time creating directional/columnar microstructure for Ni-superalloy. The use of flexible platform provides freedom in deposition strategy, which can accommodate complex substrates, including feature addition onto existing structures, non-flat layers, and repair methods. However, the certification of the final component needs to match the strength requirement. Hence, the quality of the component produced is stringently monitored to avoid buildup of residual stress, cracks, porosity and to reduce detrimental segregated phases commonly observed during alloy solidification. Simulation plays a huge role in predicting the melt pool dimension and can be used to optimize the process parameter. Similar development is also required to perform physics-based modeling of microstructural development in WAAM that can predict the microstructural features during solidification and can be used to optimize the process more effectively. To move toward this goal, Raytheon Technologies Research Center together with Siemens worked to create a set of computational tools to control the process parameters, enable on-line measurements and acquisition with feedback to the optimized process parameters, and eventually track material evolution through each step of the additive process. Computational fluid dynamics is used for accurate prediction and calibration of the thermal field during WAAM process. and phase field models for microstructure evolution as a function of processing parameters to establish a connection between additive parameters and the final microstructure. Here we report cellular automata (CA) model development to predict the dendritic microstructure evolution with surface and bulk nuclei for single track and multiple layers. The CA model was developed to account for secondary element addition and predict segregation, local melting, and latent heat release as well as prediction of Euler angles from orientation information and validated against experiments. This framework was utilized to tailor spatially-varying composition in a part by appropriately controlling the microstructure evolution during the additive process. Functionally graded Haynes 282 alloy with high Cr content at the surface was tested for oxidation and mechanical properties. An advanced physics-based reaction-diffusion model predicting the simultaneous creation of chromium oxide and alumina is developed and validated to extend life expectancy of the WAAM manufactured high temperature part. A machine-learning data-driven framework establishing the process-structure relationship from a dataset of real microstructure images and corresponding process history data has been developed and implemented in the NX Siemens design system. The digital twin configuration along with the tool path generation enabled prediction of WAAM component buildup time and the techno-economic analysis provided a favorable option for all 4 cases with 15-40% cost reduction.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Physical-chemical-mechanical quantitative assessment of the microstructural evolution in Portland-limestone cement pastes exposed to magnesium sulfate attack at low temperature

The changes in structural integrity and microstructure of Portland-limestone cement pastes were investigated in the course of magnesium sulfate attack at low temperature. A deterioration front, consisting of three distinct layers (brucite, gypsum, leached cement matrix), swelled in time due to the expansive nature of the deterioration products, generating cracks and subsequently detaching from the sound cement matrix, continuously promoting the process. Gypsum and thaumasite characterized the leached matrix, which experienced extensive cross-linking of the aluminosilicate structures, as a result of decalcification and dealumination of the calcium silicate hydrates (C(A)SH), impairing the overall mechanical performance. CSH of low packing density was most severely affected by the process, as confirmed by the significant drop in nano-mechanical properties. The increased rate of deterioration with limestone content was tentatively attributed to the prevalent morphology of the CSH phase. Results were validated by thermodynamic simulations, indicating that the real systems did not reach equilibrium.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Grand challenges in the design, manufacture, and operation of future wind turbine systems

Abstract. Wind energy is foundational for achieving 100 % renewable electricity production, and significant innovation is required as the grid expands and accommodates hybrid plant systems, energy-intensive products such as fuels, and a transitioning transportation sector. The sizable investments required for wind power plant development and integration make the financial and operational risks of change very high in all applications but especially offshore. Dependence on a high level of modeling and simulation accuracy to mitigate risk and ensure operational performance is essential. Therefore, the modeling chain from the large-scale inflow down to the material microstructure, and all the steps in between, needs to predict how the wind turbine system will respond and perform to allow innovative solutions to enter commercial application. Critical unknowns in the design, manufacturing, and operability of future turbine and plant systems are articulated, and recommendations for research action are laid out. This article focuses on the many unknowns that affect the ability to push the frontiers in the design of turbine and plant systems. Modern turbine rotors operate through the entire atmospheric boundary layer, outside the bounds of historic design assumptions, which requires reassessing design processes and approaches. Traditional aerodynamics and aeroelastic modeling approaches are pressing against the limits of applicability for the size and flexibility of future architectures and flow physics fundamentals. Offshore wind turbines have additional motion and hydrodynamic load drivers that are formidable modeling challenges. Uncertainty in turbine wakes complicates structural loading and energy production estimates, both around a single plant and for downstream plants, which requires innovation in plant operations and flow control to achieve full energy capture and load alleviation potential. Opportunities in co-design can bring controls upstream into design optimization if captured in design-level models of the physical phenomena. It is a research challenge to integrate improved materials into the manufacture of ever-larger components while maintaining quality and reducing cost. High-performance computing used in high-fidelity, physics-resolving simulations offer opportunities to improve design tools through artificial intelligence and machine learning, but even the high-fidelity tools are yet to be fully validated. Finally, key actions needed to continue the progress of wind energy technology toward even lower cost and greater functionality are recommended.

17 WIND ENERGY↗

DOE OSTI2020

Tunable mechanical behavior of graphene nanoribbon-metal composites fabricated through an electrocharge-assisted process

This work investigates the role of a carbon nanophase on the local mechanical behavior of nanocarbon metal matrix composites (NCMCs) produced through an electrocharge-assisted process. Nanoindentation experiments on single crystal Al, Al 1350 parent alloys, and Al 1350 NCMCs revealed variable mechanical properties, caused by an interplay between microstructure and graphitic reinforcements. TEM and AFM studies also reveal nanoscale structural changes based on the incorporation of a carbon nanophase. In order to decouple the effects of the aforementioned mechanical behaviors, molecular dynamics nanoindentation simulations were performed on the (111) surface of Al and Al NCMC samples containing semi-infinite graphene nanoribbons to examine the evolution of plasticity over time. Findings indicate that the arrangement of a finite graphene nanophase within a host matrix can alter plasticity mechanisms and therefore yield strength in near-surface mechanical behavior with little effect on elastic properties. Here, this understanding enables further study into tunable bulk properties of Al-based NCMCs while isolating microstructural effects and reinforcement effects of the carbon phase. Such an understanding will lead to application-specific material geometries ranging from highperforming vehicle structures to next-generation electrical devices.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Parallelized Carbon Oxidation and Surface Recession Model in Direct-Simulation Monte Carlo Code, SPARTA

Ablative thermal protection system (TPS) materials for spacecraft are composites that often consist of a carbon-based reinforcement and a polymeric matrix. During Earth re-entry, they endure high-temperature oxidation and surface recession. Oxidation is an important mechanism for ablation, sometimes leading to the weakening, spallation, or failure of the oxidized fibers at the surface and in the char layer. However, more details are required including accurate material properties of the fiber microstructure, whether the fibers recede homogenously or localized at pits, and the role of pyrolysis outgassing in order to evaluate the role oxidation plays in the degradation and failure mechanisms of these materials. In this work, we demonstrate a parallelizable oxidation-driven ablation model developed for detailed, large-scale simulations in the DSMC code SPARTA. We also develop robust algorithms which handle the conservation of the surface state after an ablation step. Finally, we verify our model for both simple and more complex chemistry as well as microstructures with reaction statistics, oxidation depth calculations, and detailed visualization of oxidation-induced material recession at the microscale.

V Arias↗

DOE OSTI2024

A mesoscale 3D model of irradiated concrete informed via a 2.5 U-Net semantic segmentation

The concrete biological shield in light-water reactors is exposed to neutron and gamma irradiation, which deteriorates the concrete’s mechanical properties in the long term. To assess the irradiation-induced damage, predictive mechanical models are developed and used in parallel with the characterization of irradiated concrete samples. Realistic 3D simulation domains can drastically improve a model’s prediction. In this work, we utilized x-ray computed tomography (XCT) data of a concrete specimen to reconstruct its 3D microstructure. The XCT data shows low contrast between the concrete’s aggregates and cement paste, resulting in poor image segmentation when using traditional unsupervised techniques. To address this issue, we developed and trained a 2.5D U-Net model on only 24 pre-labeled XCT layers to segment 651 layers of the XCT data. The overall F1-score of the model is approximately 96%. Then, we created a 3D finite element (FE) mesh based on the stack of segmented images. The FE model contains radiation-induced expansion, damage, and creep. The constitutive equations are adapted to each phase (aggregates and cement paste). Here, we simulated the effects of neutron irradiation in the concrete specimen as well as the specimen’s mechanical response to uniaxial compression. Finally, model validation was performed using experimental data on similar concrete specimens in the literature.

2.5D U-Net↗

DOE OSTI2026

Process-driven roadmap for depositing super duplex stainless steel via wire Arc additive manufacturing

Here, this study systematically investigates the effects of shielding gas, bead spacing, weld mode, and travel speed on the phase balance, porosity, and hardness of wire arc additively manufactured (WAAM) super duplex stainless steel (ER2594). Robotic WAAM was employed to fabricate multilayer walls under systematically varied process conditions, followed by phase transformation simulations, X-ray computed tomography (XCT), electron backscatter diffraction (EBSD), and microhardness evaluation. Thermodynamic simulations predicted rapid cooling of AM process can suppress the potential formation of deleterious precipitates which was later validated via cross-sectional microstructure analyses of printed samples. XCT revealed porosity levels below 0.2% for all deposits, with reduced travel speed significantly lowering defect volume. Microstructural analyses revealed the evolution of various austenite precipitates, including grain boundary austenite (GBA), Widmanstätten austenite (WA), and intergranular austenite (IGA), sequentially upon cooling of the ferrite phase. Among all process parameters, weld transfer mode exhibited the strongest influence on phase balance; pulsed mode promoted higher ferrite retention (~ 36%) compared to RapidX mode. No consistent relationship between stabilized phase fraction and captured microhardness was observed. This work provides critical insights for optimizing WAAM parameters to control phase balance and mechanical performance, which is essential for producing high-integrity super duplex stainless-steel components for nuclear and marine applications.

Grain orientation↗