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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Effect of decades of corrosion on the microstructure of altered glasses and their radiation stability

Understanding the microstructural evolution of glasses during their interaction with water and radiation is of fundamental importance in addressing the corrosion of nuclear waste forms under geological disposal conditions. Here we report the results of more than 21 years of corrosion of two borosilicate glasses showing the formation of mesoporous C–S–H gels in Ca-bearing glasses and a mainly microporous microstructure in Al-bearing glasses. These porous corroded glasses were then irradiated with heavy ions to simulate the effects of recoil nucleus damage and monitored in real time using transmission electron microscopy with in situ ion irradiation. The ballistic collisions remarkably healed the porous corroded glasses to a pore-free homogeneous microstructure. Besides providing new insights and predictions about how doped glasses and actual waste forms may evolve under corrosion and irradiation, the results highlight the non-universal nature of the existing corrosion models and the important role that the glass composition and radiation damage play in the evolution of the microstructure during corrosion.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multi-modal Dataset of a Polycrystalline Metallic Material: 3D Microstructure and Deformation Fields

The development of high-fidelity mechanical property prediction models for the design of polycrystalline materials relies on large volumes of microstructural feature data. Concurrently, at these same scales, the deformation fields that develop during mechanical loading can be highly heterogeneous. Spatially correlated measurements of 3D microstructure and the ensuing deformation fields at the micro-scale would provide highly valuable insight into the relationship between microstructure and macroscopic mechanical response. They would also provide direct validation for numerical simulations that can guide and speed up the design of new materials and microstructures. However, to date, such data have been rare. Here, a one-of-a-kind, multi-modal dataset is presented that combines recent state-of-the-art experimental developments in 3D tomography and high-resolution deformation field measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Excellent ballistic impact resistance of Al 0.3 CoCrFeNi multi-principal element alloy with unique bimodal microstructure

Multi-principal element alloys represent a new paradigm in structural alloy design with superior mechanical properties and promising ballistic performance. Here, the mechanical response of Al 0.3 CoCrFeNi alloy, with unique bimodal microstructure, was evaluated at quasistatic, dynamic, and ballistic strain rates. The microstructure after quasistatic deformation was dominated by highly deformed grains. High density of deformation bands was observed at dynamic strain rates but there was no indication of adiabatic shear bands, cracks, or twinning. The ballistic response was evaluated by impacting a 12 mm thick plate with 6.35 mm WC projectiles at velocities ranging from 1066 to 1465 m/s. The deformed microstructure after ballistic impact was dominated by adiabatic shear bands, shear band induced cracks, microbands, and dynamic recrystallization. The superior ballistic response of this alloy compared with similar Al x CoCrFeNi alloys was attributed to its bimodal microstructure, nano-scale L1 2 precipitation, and grain boundary B2 precipitates. Deformation mechanisms at quasistatic and dynamic strain rates were primarily characterized by extensive dislocation slip and low density of stacking faults. Deformation mechanisms at ballistic strain rates were characterized by grain rotation, disordering of the L1 2 phase, and high density of stacking faults.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Direct evidence of microstructure dependence of magnetic flux trapping in niobium

Abstract Elemental type-II superconducting niobium is the material of choice for superconducting radiofrequency cavities used in modern particle accelerators, light sources, detectors, sensors, and quantum computing architecture. An essential challenge to increasing energy efficiency in rf applications is the power dissipation due to residual magnetic field that is trapped during the cool down process due to incomplete magnetic field expulsion. New SRF cavity processing recipes that use surface doping techniques have significantly increased their cryogenic efficiency. However, the performance of SRF Nb accelerators still shows vulnerability to a trapped magnetic field. In this manuscript, we report the observation of a direct link between flux trapping and incomplete flux expulsion with spatial variations in microstructure within the niobium. Fine-grain recrystallized microstructure with an average grain size of 10–50 µm leads to flux trapping even with a lack of dislocation structures in grain interiors. Larger grain sizes beyond 100–400 µm do not lead to preferential flux trapping, as observed directly by magneto-optical imaging. While local magnetic flux variations imaged by magneto-optics provide clarity on a microstructure level, bulk variations are also indicated by variations in pinning force curves with sequential heat treatment studies. The key results indicate that complete control of the niobium microstructure will help produce higher performance superconducting resonators with reduced rf losses 1 related to the magnetic flux trapping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Predictive machine learning approaches for the microstructural behavior of multiphase zirconium alloys

Abstract Zirconium alloys are widely used in harsh environments characterized by high temperatures, corrosivity, and radiation exposure. These alloys, which have a hexagonal closed packed (h.c.p.) structure thermo-mechanically degrade, when exposed to severe operating environments due to hydride formation. These hydrides have a different crystalline structure, than the matrix, which results in a multiphase alloy. To accurately model these materials at the relevant physical scale, it is necessary to fully characterize them based on a microstructural fingerprint, which is defined here as a combination of features that include hydride geometry, parent and hydride texture and crystalline structure of these multiphase alloys. Hence, this investigation will develop a reduced order modeling approach, where this microstructural fingerprint is used to predict critical fracture stress levels that are physically consistent with microstructural deformation and fracture modes. Machine Learning (ML) methodologies based on Gaussian Process Regression, random forests, and multilayer perceptrons (MLP) were used to predict material fracture critical stress states. MLPs, or neural networks, had the highest accuracy on held-out test sets across three predetermined strain levels of interest. Hydride orientation, grain orientation or texture, and hydride volume fraction had the greatest effect on critical fracture stress levels and had partial dependencies that were highly significant, and in comparison hydride length and hydride spacing have less effects on fracture stresses. Furthermore, these models were also used accurately predicted material response to nominal applied strains as a function of the microstructural fingerprint.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Extreme shear-deformation-induced modification of defect structures and hierarchical microstructure in an Al–Si alloy

Abstract Extreme shear deformation is used for several material processing methods and is unavoidable in many engineering applications in which two surfaces are in relative motion against each other while in physical contact. The mechanistic understanding of the microstructural evolution of multi-phase metallic alloys under extreme shear deformation is still in its infancy. Here, we highlight the influence of shear deformation on the microstructural hierarchy and mechanical properties of a binary as-cast Al-4 at.% Si alloy. Shear-deformation-induced grain refinement, multiscale fragmentation of the eutectic Si-lamellae, and metastable solute saturated phases with distinctive defect structures led to a two-fold increase in the flow stresses determined by micropillar compression testing. These results highlight that shear deformation can achieve non-equilibrium microstructures with enhanced mechanical properties in Al–Si alloys. The experimental and computational insights obtained here are especially crucial for developing predictive models for microstructural evolution of metals under extreme shear deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding the phase transformation mechanisms that affect the dynamic response of Fe-based microstructures at the atomic scales

Large-scale molecular dynamics (MD) simulations were carried out to investigate the shock-induced evolution of microstructure in Fe-based systems comprising single-crystal and layered Cu/Fe alloys with a distribution of interfaces. The shock compression of pure single-crystal Fe oriented along [110] above a threshold pressure results in a BCC (α)→HCP (ε) phase transformation behavior that generates a distribution of ε phase variants in the phase transformed region of the microstructure behind the shock front. The propagation of the release wave through a phase transformed ε phase causes a reverse ε→α phase transformation and renders a distribution of twins for the [110] oriented Fe that serve as void nucleation sites during spall failure. The simulations reveal that the α→ε→α transformation-induced twinning for shock loading along the [110] direction is due to a dominant ε phase variant formed during compression that rotates on the arrival of the release wave followed by a reverse phase transformation to twins in the α phase. The modifications in the evolution of the ε phase variants and twins in Fe behavior are also studied for Cu–Fe layered microstructures due to the shock wave interactions with the Cu/Fe interfaces using a newly constructed Cu–Fe alloy potential. Here, the MD simulations suggest that interfaces affect the observed variants during shock compression and, hence, distributions of twins during shock release that affects the void nucleation stresses in the Fe phase of Cu/Fe microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Preliminary benchmarks and analysis of boundary conditions in a trenched microstructured silicon radiation detector

Microstructured neutron detectors have the benefit of enhanced neutron detection efficiency as compared to planar devices, achieved by etching 6 LiF-filled trenches on the top surface of a silicon PIN diode. This sensor geometry results in a complex electric field distribution and depletion characteristics within the diode under reverse bias. For the first time on record, the effects of a fixed oxide charge on the microstructured device depletion characteristics and mobile carrier transport is investigated. Prototype detectors were fabricated with non-conformal surface doping. Capacitance voltage and current voltage measurements were performed for these prototypes and compared with COMSOL Multiphysics simulations. A spectral response from an 241Am alpha particle source was acquired and analyzed. It was found that monoenergetic alpha particles produce three prominent peaks in the pulse height spectrum output by the device. The peaks were confirmed by simulations to correlate with dead layers and incident trajectories into the microstructure. It was also found that significant differences in pulse rise time result, corresponding with events arriving in a low-field region in the fins and a high-field region in the bulk. Geant4 was utilized for radiation transport, interaction modeling, and benchmarking the spectral data. The results of this simulation work provide confidence in the ability to attain and benchmark electrical characteristics and spectral data for semiconductor radiation detectors employing complex microstructures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

In situ study of microstructure evolution and α → ω phase transition in annealed and pre-deformed Zr under hydrostatic loading

The detailed study of the effect of the initial microstructure on its evolution under hydrostatic compression before, during, and after the irreversible α → ω phase transformation and during pressure release in Zr using in situ x-ray diffraction is presented. Two samples were studied: one is plastically pre-deformed Zr with saturated hardness and the other is annealed. Phase transformation α → ω initiates at lower pressure for a pre-deformed sample but for a volume fraction of ω Zr, c > 0.7, a larger volume fraction is observed for the annealed sample. This implies that the proportionality between the athermal resistance to the transformation and the yield strength in the continuum phase transformation theory is invalid; an advanced version of the theory is outlined. Phenomenological plasticity theory under hydrostatic loading is outlined in terms of microstructural parameters, and plastic strain is estimated. During transformation, the first rule is suggested, i.e., the average domain size, microstrain, and dislocation density in ω Zr for c < 0.8 are functions of the volume fraction, c of ω Zr only, which are independent of the plastic strain tensor prior to transformation and pressure. The microstructure is not inherited during phase transformation. Surprisingly, for the annealed sample, the final dislocation density and the average microstrain after pressure release in the ω phase are larger than for the severely pre-deformed sample. The results suggest that an extended experimental basis is required for the predictive models for the combined pressure-induced phase transformations and microstructure evolutions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase-field modeling of aging-induced microstructure evolution in pentaerythritol tetranitrate thin films and ramifications for shock initiation

Aging of energetic materials may change performance and affect their safety and reliability, but the relationship between microstructure changes induced by aging and consequent performance changes has not been fully established. This work presents results of phase-field method simulations used to model microstructure evolution of vapor-deposited pentaerythritol tetranitrate (PETN) thin films. Simulated aging is shown to induce grain coarsening and substantial changes of the configuration of porosity in the film: Specifically, we show that porosity tends to concentrate in large pores to a greater degree in aged films, a state that is arrived at by closure or consolidation of small pores. To evaluate the performance of the as-deposited and aged films, we perform two-dimensional hydrocode flyer-film impact simulations that incorporate the phase-field output microstructures directly, permitting us to connect features therein to changes in reactivity, a key metric of energy output for shock initiation. The results demonstrate that declining sensitivity obtained for the simulated aged films can be correlated with the loss of fine-structured pores relatively early in the aging process, while long-term microstructure evolution that gradually alters the shape of large, branching pores is less impactful. Finally, we discuss commonalities and discrepancies between our simulation results and high-throughput initiation experiments on shock initiation of aged PETN thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Process-dependent anisotropic thermal conductivity of laser powder bed fusion AlSi10Mg: impact of microstructure and aluminum-silicon interfaces

Purpose AlSi10Mg alloy is commonly used in laser powder bed fusion due to its printability, relatively high thermal conductivity, low density and good mechanical properties. However, the thermal conductivity of as-built materials as a function of processing (energy density, laser power, laser scanning speed, support structure) and build orientation, are not well explored in the literature. This study aims to elucidate the relationship between processing, microstructure, and thermal conductivity. Design/methodology/approach The thermal conductivity of laser powder bed fusion (L-PBF) AlSi10Mg samples are investigated by the flash diffusivity and frequency domain thermoreflectance (FDTR) techniques. Thermal conductivities are linked to the microstructure of L-PBF AlSi10Mg, which changes with processing conditions. The through-plane exceeded the in-plane thermal conductivity for all energy densities. A co-located thermal conductivity map by frequency domain thermoreflectance (FDTR) and crystallographic grain orientation map by electron backscattered diffraction (EBSD) was used to investigate the effect of microstructure on thermal conductivity. Findings The highest through-plane thermal conductivity (136 ± 2 W/m-K) was achieved at 59 J/mm 3 and exceeded the values reported previously. The in-plane thermal conductivity peaked at 117 ± 2 W/m-K at 50 J/mm 3 . The trend of thermal conductivity reducing with energy density at similar porosity was primarily due to the reduced grain size producing more Al-Si interfaces that pose thermal resistance. At these interfaces, thermal energy must convert from electrons in the aluminum to phonons in the silicon. The co-located thermal conductivity and crystallographic grain orientation maps confirmed that larger colonies of columnar grains have higher thermal conductivity compared to smaller columnar grains. Practical implications The thermal properties of AlSi10Mg are crucial to heat transfer applications including additively manufactured heatsinks, cold plates, vapor chambers, heat pipes, enclosures and heat exchangers. Additionally, thermal-based nondestructive testing methods require these properties for applications such as defect detection and simulation of L-PBF processes. Industrial standards for L-PBF processes and components can use the data for thermal applications. Originality/value To the best of the authors’ knowledge, this paper is the first to make coupled thermal conductivity maps that were matched to microstructure for L-PBF AlSi10Mg aluminum alloy. This was achieved by a unique in-house thermal conductivity mapping setup and relating the data to local SEM EBSD maps. This provides the first conclusive proof that larger grain sizes can achieve higher thermal conductivity for this processing method and material system. This study also shows that control of the solidification can result in higher thermal conductivity. It was also the first to find that the build substrate (with or without support) has a large effect on thermal conductivity.

Engineering↗
DOE OSTI2021

Crack tip microplasticity mediated by microstructure gradients

Abstract Traditional fracture theories infer damage at cracks (local field) by surveying loading conditions away from cracks (far field). This approach has been successful in predicting ductile fracture, but it normally assumes isotropic and homogeneous materials. However, myriads of manufacturing procedures induce heterogeneous microstructural gradients that can affect the accuracy of traditional fracture models. This work presents a microstructure‐sensitive finite element approach to explore the shielding effects of grain size and crystallographic orientation gradients on crack tip microplasticity and blunting. A dislocation density‐based crystal plasticity model conveys texture evolution, grain size effects, and directional hardening by computing the constraint from dislocation structures. The results demonstrate that the microstructure can act as a buffer between the local and far fields that affects the crack tip microplasticity variability. For nominal opening loading, grain size and texture affect the local ductility and induce a non‐negligible multiaxial plastic deformation. Furthermore, driving forces based on measuring displacements away from the crack tip are less affected by the microstructure, which suggests that traditional experimental methods smear out important crack tip variability.

Castelluccio, Gustavo M.↗
DOE OSTI2023

Predicting microstructurally sensitive fatigue‐crack path in WE43 magnesium using high‐fidelity numerical modeling and three‐dimensional experimental characterization

Abstract Microstructurally small fatigue‐crack growth in polycrystalline materials is highly three‐dimensional due to sensitivity to local microstructural features (e.g., grains). One requirement for modeling microstructurally sensitive crack propagation is establishing the criteria that govern crack evolution, including crack deflection. Here, a high‐fidelity finite‐element modeling framework is used to assess the performance and validity of various crack‐growth criteria, including slip‐based metrics (e.g., fatigue‐indicator parameters), as potential criteria for predicting three‐dimensional crack paths in polycrystalline materials. The modeling framework represents cracks as geometrically explicit discontinuities and involves voxel‐based remeshing, mesh‐gradation control, and a crystal‐plasticity constitutive model. The predictions are compared to experimental measurements of WE43 magnesium samples subject to fatigue loading, for which three‐dimensional grain structures and fatigue‐crack surfaces were measured post‐mortem using near‐field high‐energy x‐ray diffraction microscopy and x‐ray computed tomography. Findings from this work are expected to improve the predictive capabilities of simulations involving microstructurally small fatigue‐crack growth in polycrystalline materials.

Engineering↗
DOE OSTI2020

Carbon Support Microstructure Impact on High Current Density Transport Resistances in PEMFC Cathode

Cell voltages at high current densities (HCD) of an operating proton-exchange membrane fuel cell (PEMFC) cathode suffer from losses due to the local-O 2 and bulk-H + transport resistances in the catalyst layer. Particularly, the microstructure of high surface area carbon (HSC) support upon which both the platinum catalyst and ionomer are dispersed play a pivotal role in controlling the reactant transport to the active site in the catalyst layer. In this study, we perform a systematic analysis of the underlying microstructure of platinum-cobalt catalyst dispersed on various HSC supports in terms of their surface area and pore-size distribution. The carbon microstructure was found to strongly influence the PtCo nanoparticle dispersion, catalyst layer ionomer distribution and transport losses governing the performance at HCD. Catalyst layer electrochemical diagnostics carried out to quantify local-O 2 transport resistance and bulk-H + transport resistance in the cathode were found to be directly correlated to the micropore (<2 nm) and macropore (>8 nm) surface areas of the carbon support, respectively. Finally, a 1D-performance model has been developed to assimilate our understanding of the catalyst layer microstructure and transport resistances at HCD.

25 ENERGY STORAGE↗
DOE OSTI2020

MEUMAPPS (Microstructure Evolution Using Massively Parallel Phase-field Simulations)

The software “MEUMAPPS” is a h high-performance computing code used to simulate microstructure evolution associated with diffusional solid-state transformations in structural alloys. Understanding microstructure evolution during thermo-mechanical processing of structural alloys is the first step towards designing and processing alloys for specific applications by meeting property requirements demanded by the application. In this instance, the code is an important component in predicting processing-structure linkages during additive manufacturing of structural alloys as a function of processing parameters and alloy composition used in an additive manufacturing process. The code provides a detailed three-dimensional distribution of different types of phases / constituents and their morphologies, as well as the compositions of these phases that make up the microstructure. The microstructure is simulated by solving the governing partial differential equations using a Fourier Spectral Method.

Radhakrishnan, Balasubram↗
DOE OSTI2025

PyCMG-based Simulation of Volumetric Concrete Microstructure

Concrete is a complex, heterogeneous material with a microstructure composed of aggregates, cement paste, and pores spanning multiple length scales. Understanding this microstructure is critical for advancing the performance, durability, and modeling of concrete-based systems. While experimental imaging such as X-ray computed tomography (XCT) provides valuable insights, generating large datasets with detailed ground truth annotations is both costly and labor-intensive due to challenges in segmenting similar phases, such as aggregates and cement paste, that often share similar attenuation properties. To address this, we developed a pipeline to simulate realistic 3D concrete microstructures using the open-source Python package PyCMG. This simulation effort focuses on generating high-fidelity, annotated microstructures that can serve as training or benchmarking datasets for image analysis, segmentation algorithms, and machine learning models, particularly in scenarios where experimental data is scarce.

Ziabari, Amir [Oak Ridge National Laboratory; ORNL↗
DOE OSTI2022

Effects of Microstructural Composition, Porosity, and Microcracks on the Elastic Moduli of Nuclear Graphites

The elastic responses of nuclear graphite not only depend on the graphitic content itself but are largely dictated by the microstructural constitution of the material. The types of raw materials combined with the manufacturing processes used to produce the graphite yield the microstructural content that primarily includes graphite filler, graphitized pitch binder, and voids/defects that typically occupy approximately 20% of the volume. Among these microstructural components, porosity and microcracking (considered to be part of voids/defects) heavily influence the overall properties of the material, including the elastic moduli. It is widely accepted that the primary effect of oxidation is to increase porosity, but the related effect on the moduli cannot be explained satisfactorily by simply noting changes to porosity. Models describing the elastic moduli of porous, polycrystalline graphite materials have been developed to interpret experimental determinations of Young's modulus and shear modulus in oxidized graphites. Beyond porosity, the moduli are heavily influenced by microcracks, and their effects can be assessed using physical property models based on orientation distribution coefficients and microcrack-modified, single-crystal moduli to represent the combined effects of crystallite orientation and microcracking. This work demonstrates how most modulus measurements in nuclear graphites can be understood using relatively simple models that describe the effects of porosity and microcracking. We also present directions to be pursued to account for microstructure-related effects that occur as a result of neutron irradiation.

Spicer, James B.↗
DOE OSTI2020

Understanding Microstructure Variability in Vapor-Deposited Energetic Materials by Using Phase-Field Methods

Critical components, such as detonators, in Sandia's stockpile contain heterogeneous materials whose performance and reliability depend on accurate, predictive models of coupled, complex phenomena to predict their synthesis, processing, and operation. Ongoing research in energetic materials has shown that microstructural properties, such as density, pore-size, morphology, and specific surface area are correlated to their initiation threshold and detonation behavior. However, experiments to study these specific characteristics of energetic materials are challenging and time consuming. Therefore, in this work, we turn to mesoscale modeling methods that may be capable of reproducing some observed phenomena to refine and predict outcomes beforehand. Even so, we have no physics-based modeling capability to predict how the microstructure of an energetic material will evolve over near- and long-term time scales. Thus, the goal of this work is to (i) identify any knowledge gaps in how the underlying microstructure forms and evolves during the synthesis process, and (ii) develop and test a mesoscale phase-field model for vapor deposition to capture critical mechanisms of microstructure formation, evolution, and variability in vapor-deposited energetic materials, such as processing conditions, material properties, and substrate interactions. Based on this work, the phase-field method is shown to be a valuable tool for developing the necessary models containing coupled, complex phenomena to investigate and understand the synthesis and processing of energetic materials.

36 MATERIALS SCIENCE↗