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At least 163 records · Page 9

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DOE OSTI2025

Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth

Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.

36 - MATERIALS SCIENCE↗

DOE OSTI2025

Design of Silicide-Strengthened Nb–Si–Cr–(Mo) alloys for additive manufacturing

Three high–intermetallic volume Nb–Si–Cr–(Mo) alloys were designed using CALPHAD modeling with the goal of identifying high–specific strength, oxidation-resistant alloys that can be additively manufactured using powder bed fusion. The silicides Nb 5 Si 3 and Nb 9 Si 2 Cr3 were targeted as the primary strengthening phases, and the addition of Cr promoted the NbCr 2 phase. These alloys were cast and surface-processed with electron beam welding at different speeds to simulate additive manufacturing, and the phases and microstructures of both cast and welded regions were characterized. The weld processing was found to produce fine-grained microstructures in each alloy with fine-scale intermetallics uniformly distributed among a body-centered cubic Nb matrix. Microstructural refinement and hardness were found to increase with weld velocity; one alloy reached its highest hardness of approximately 16 GPa before the brittleness at higher velocities became detrimental. One alloy was found to be qualitatively the least brittle while also attaining a hardness of 13 GPa and was therefore identified as a good candidate for additive manufacturing.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Regularizing INR with Diffusion Prior for Self-Supervised 3D Reconstruction OF Neutron Computed Tomography Data

Recently, generative diffusion priors have made huge strides as inverse problem solvers, including the ability to be adapted for inference on out-of-distribution data. Concurrently, implicit neural representations (INRs) have emerged as fast and lightweight inverse imaging solvers that are amenable to hybrid approaches that combine learned priors with traditional inverse problem formulations. In this paper, we present a diffusive computed tomography (CT) inversion framework for regularizing INRs called Diffusive INR (DINR), designed to enable high-quality reconstruction from sparse-view neutron CT. Pretrained purely on synthetic data, DINR is evaluated on simulated and experimentally obtained observations of concrete microstructures, where traditional reconstruction methods suffer substantial degradation when the number of views is reduced. Our approach delivers superior performance, reduces reconstruction artifacts, and achieves gains in PSNR and SSIM, enabling accurate micro-structural characterization even under extreme data limitations compared to state-of-the-art sparse-view reconstruction techniques.

Hossain, Maliha [ORNL]↗

DOE OSTI2025

Massively parallel phase-field simulations targeting exascale

The interface thickness in the phase-field (PF) method limits its simulation scales. Consequently, large-scale PF simulations become prohibitively expensive for resolving the extremely fine microstructures that typically form during rapid solidification processing. This challenge is significant in predicting microstructure evolution in metal additive manufacturing and has been identified by the United States Department of Energy’s Exascale Computing Project. Here, to address this, we develop a multi-GPU and MPI-based massively parallel simulation code, utilizing state-of-the-art algorithms, software, and libraries, for large-scale three-dimensional (3D) PF simulations. We report the first GPU-parallel PF simulations on Frontier (currently the second TOP500 exascale cluster) and Summit machines, taking dendritic growth as an example problem. We evaluate the parallel performance of our implementation using scaling studies with more than 24 000 GPUs (among the largest known computations to date) and the acceleration performance using large-scale simulations of dendritic growth in 3D. Finally, massively parallel GPUs in these supercomputers enabled the first coupled multiscale simulations of laser melting and subsequent dendritic solidification on the scale of a full melt-pool, demonstrating the feasibility of performing PF simulations with a point total over 2 billion grid points within an acceptable time.

Exascale↗

DOE OSTI2026

A meshing framework for digital twins for extrusion based additive manufacturing

Additive manufacturing (AM) allows for manufacturing of complex three-dimensional geometries not typically realizable with standard manufacturing practices. The internal microstructure of AM components has a significant impact on mechanical, vibrational, and shock properties and permits richer design space when this is controllable. Due to complex interactions of internal geometry of an extrusion-based AM component, it is common practice to assume homogeneous behavior or to perform characterization testing on specific toolpath configurations. To avoid testing or material waste, it is necessary to develop a consistently accurate numerical simulation framework with relevant boundary value problems that can handle the complicated geometry of internal material microstructure present in AM components. Herein, a framework is proposed to directly create computational meshes suitable for finite element analysis (FEA) of the fine-scale features generated from extrusion-based AM tool paths to maintain a strong process–structure–property-performance linkage. This mesh can be manually or automatically analyzed using standard FEA simulations such as quasi-static preloading or modal analysis. The framework allows an in-silico assessment of a target AM geometry where fine-scale features greatly impact quantities of design interest such as in soft elastomeric lattices where toolpath infill can greatly influence the self-contact of a structure in compression, which we use as a motivating exemplar. This approach greatly reduces both time and resource waste present in traditional build and test design cycles for non-intuitive design spaces, and acts as a tool for use in the production of a key component of a digital twin, a mesh suitable for finite element analysis. In conclusion, it also further allows for the exploration of toolpath infill to optimize component properties beyond simple linear properties such as density and stiffness.

Additive manufacturing↗

DOE OSTI2026

U-net architected deep material network training with microstructure local field information

The Deep Material Network (DMN) has recently emerged as a powerful reduced-order modeling framework for simulating the mechanical response of heterogeneous materials such as composites. Unlike most data-driven approaches that directly learn a material’s response under prescribed loading, the DMN acts as a homogenization operator, learning the kinematic constraints and mechanical interactions of the underlying microstructure. However, traditional DMN training relies exclusively on homogenized effective properties derived from Direct Numerical Simulations (DNS), discarding the rich local field data that govern microstructural interactions. In this work, we extend the DMN framework to incorporate such local field information into the offline training process. Utilizing a U-Net architecture, we augment the DMN training objective to include the first and second statistical moments of the local stress fields obtained from linear DNS. This ensures that the learned network topology not only fits the effective stiffness but also accurately reflects the internal local stress and strain partitioning of the microstructure. The results confirm that supervising the localization process during training yields a superior surrogate model, reducing local prediction errors by an order of magnitude and significantly improving generalization to unseen nonlinear constitutive behaviors compared to traditional DMNs.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Achieving geometric accuracy in FFT-based micromechanical models using conformal grid

Owing to its efficiency, simplicity and robustness, the FFT-based method has become the standard for computation of mechanical fields in a heterogeneous periodic unit cell. One of the main disadvantages of the FFT-based method is the inaccurate representation of the initial microstructure on a regular grid of voxels, which can be alleviated through the use of distorted initial grids. Here, in this paper, a method for generation of distorted initial grids conforming to the microstructural features (e.g. straight/curved boundaries) is proposed. The method determines the positions of the grid nodes in the initial configuration by solving a system of springs connecting the nodes. Microstructures consisting of layers, Voronoi tessellation and circular/spherical inclusions are considered, and mechanical fields simulated using the FFT-based method. It is found that distorted initial grids, conforming to the microstructural features, lead to more accurate mechanical fields in comparison to the corresponding non-distorted initial grid solution. The effect of initial grid distortion on the convergence of the FFT-based method is analyzed and discussed.

36 MATERIALS SCIENCE↗

NASA NTRS2020

Using Simulated Micrometeoroid Impacts to Understand the Progressive Space Weathering of the Surface of Mercury

The surfaces of airless bodies such as Mercury are continually modified by space weathering, which is driven by micrometeoroid impacts and solar wind irradiation. Space weathering alters the chemical composition, microstructure, and spectral properties of surface regolith. In lunar and ordinarychondritic style space weathering, these processes affect the reflectance properties by darkening (lowering of reflectance), reddening (increasing reflectance with increasing wavelength), and attenuation of characteristic absorption features. These optical changes are driven by the production of nanophase Febearing particles (npFe). While our understanding of these alteration processes has largely been based on data from the Moon and near-Earth S-type asteroids, the space weathering environment at Mercury is much more extreme. The surface of Mercury experiences a more intense solar wind flux and higher velocity micrometeoroid impacts than its planetary counterparts at 1 AU. Additionally, the composition of Mercury’s surface varies significantly from that of the Moon. Most notably, a very low albedo unit has been identified on Mercury’s surface, known as the low reflectance material (LRM). This unit is enriched with up to 4 wt.% carbon, likely in the form of graphite, over the local mean. In addition, the surface concentration of Fe across Mercury’s surface is low (<2 wt.%) compared to the Moon. Our understanding of how these low-Fe and carbon phases are altered as a result of space weathering processes is limited. Since Fe plays a critical role in the development of space weathering features on other airless surfaces (e.g., npFe), its limited availability on Mercury may strongly affect the space weathering features in surface materials. In order to understand how space weathering affects the chemical, microstructural, and optical properties of the surface of Mercury, we can simulate these processes in the laboratory [7]. Here we used pulsed laser irradiation to simulate the short duration, high temperature events associated with micrometeoroid impacts. We used forsteritic olivine, likely present on the Mercurian surface, with varying FeO contents, each mixed with graphite, in our experiments. We then performed reflectance spectroscopy and electron microscopy to investigate the spectral, chemical, and microstructural changes in these samples.

Thompson, Michelle S.↗

NASA NTRS2012

Multiscale Modeling of Structurally-Graded Materials Using Discrete Dislocation Plasticity Models and Continuum Crystal Plasticity Models

A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.

Saether, Erik↗

DOE OSTI2026

Dynamics of Radiation Damage Buildup in Ultrathin Hexagonal Boron Nitride Films under Ion Bombardment

Two-dimensional hexagonal boron nitride (hBN) is attractive for several emerging applications. Ion bombardment can be used to modify the hBN properties. However, the understanding of radiation damage buildup in hBN remains limited. Here, we investigate the effects of the dose rate and ion mass on radiation damage buildup by studying 40 nm-thick hBN films bombarded at room temperature with 500 keV 4 He, 15 N, 40 Ar, and 129 Xe ions and comparing with results for ion bombardment of polycrystalline hBN ceramics. Raman spectroscopy is used to quantify damage buildup, and transmission electron microscopy is used for microstructural analysis. Experiments are complemented by molecular dynamics simulations of the formation and evolution of point defects. Lighter ions are found to be more efficient at disordering hBN than heavier ions. This observation points to a critical role of intracascade defect processes. In contrast, a negligible dose rate effect observed suggests limited intercascade defect dynamic annealing processes for these irradiation conditions. These findings provide a fundamental basis for hBN defect engineering.

2D materials↗

DOE OSTI2025

Niobium hydride formation in superconducting qubit thin films

The formation of nonsuperconducting hydrides in 160–170-nm-thick films of niobium is examined. We identify six elastically distinct orientation relationships ɛ−Nb 4 ⁢H 3 takes within the matrix, solid-solution 𝛼−NbH 𝑥 phase. We employ a phase field model to assess the impact of elastic energy induced by the strain of phase transformation on the morphology and transformation dynamics of ɛ precipitates within a thin film. We consider the dimensions of the thin film, crystallographic growth direction, and diffusion rates to predict the timescale of hydride evolution. Leveraging the finite element method, we predict two-dimensional and three-dimensional equilibrium shapes of ɛ-hydrides within a bulk sample and in a thin film that has a traction-free surface. Our results suggest that niobium hydrides migrate to the free surface of the film. Precipitates which reach the free surface coarsen, while precipitates within the film dissolve. Precipitates in both two dimensions and three dimensions experience a repulsive interaction force at the free surface, that is attractive in the bulk, shown in experiment and theory of previous studies.

36 - MATERIALS SCIENCE↗

DOE OSTI2024

Latent Pitfalls in Microstructure-Based Modeling for Thermally Aged 9Cr-1Mo-V Steel (Grade 91)

A case study was conducted on a mechanistic model development that predicted tensile strength deterioration with thermal aging of 9Cr-1Mo-V steel in supporting the 60-year design life expected for advanced nuclear reactors. For property prediction beyond practical testing times, mechanistic modeling is highly desired, as it taps into the physics of structure–property relationships and therefore can generate reliable results for extrapolation. Meanwhile, as mechanistic models are often complicated, reflecting the intricacy of microstructure and strengthening mechanisms, pitfalls that are difficult to detect often exist. Here, this paper discusses latent pitfalls that are common in mechanistic modeling or specific in this 9Cr-1Mo-V case development through using the American Society of Mechanical Engineers verification and validation in computational solid mechanics (ASME V&V 10) standard for evaluating credibility of modeling in materials engineering. Suggestions are also made for enhancing reliability of microstructure-based modeling.

36 MATERIALS SCIENCE↗

NASA NTRS2003

Evaluation of Ceramic Foams and Simulated Reentry Environments

NASA and Ames is conducting ongoing research in lower density reusable TPS material for future reentry vehicles. Ceramic foams from pre ceramic polymer routes have potential for use in both acreage TPS and as tile leading edges for reentry vehicles. One of the key factors to investigate, when developing new materials for reentry applications, is their oxidation behavior in the appropriate reentry environment whrch can be simulated using ground based arc jet (plasma jet) testing. Studies have shown that oxidation rates of materials will differ when exposed to either monatomatic or molecular oxygen and the amount of monoatomic oxygen depends on the conditions particular to a given test situation. Monoatomic oxygen is always present in reentry environment, therefore arc jet testing is required to provide the appropriate conditions (stagnation pressures, heat fluxes, enthalpies, heat loads and atmospheres) encountered during flight. This preliminary work looks at the response of ceramic foams (Si systems) exposed to simulated reentry environments and investigates the influence of microstructure and composition on the materials response.

Stackpoole, Mairead↗

NASA NTRS2003

Ceramic Foams for TPS Applications

Ceramic foams have potential in many areas of Thermal Protection Systems (TPS) including acreage and tile leading edges as well as being suitable as a repair approach for re-entry vehicles. NASA Ames is conducting ongoing research in developing lower-density foams from pre-ceramic polymer routes. One of the key factors to investigate, when developing new materials for re-entry applications, is their oxidation behavior in the appropriate re-entry environment which can be simulated using ground based arc jet (plasma jet) testing. Arc jet testing is required to provide the appropriate conditions (stagnation pressures, heat fluxes, enthalpies, heat loads and atmospheres) encountered during flight. This work looks at the response of ceramic foams (Si systems) exposed to simulated reentry environments and investigates the influence of microstructure and composition on the material? response. Other foam properties (mechanical and thermal) will also be presented.

Stockpoole, Mairead↗

NASA NTRS2015

NASA's Nuclear Thermal Propulsion Project

Space fission power systems can provide a power rich environment anywhere in the solar system, independent of available sunlight. Space fission propulsion offers the potential for enabling rapid, affordable access to any point in the solar system. One type of space fission propulsion is Nuclear Thermal Propulsion (NTP). NTP systems operate by using a fission reactor to heat hydrogen to very high temperature (>2500 K) and expanding the hot hydrogen through a supersonic nozzle. First generation NTP systems are designed to have an Isp of approximately 900 s. The high Isp of NTP enables rapid crew transfer to destinations such as Mars, and can also help reduce mission cost, improve logistics (fewer launches), and provide other benefits. However, for NTP systems to be utilized they must be affordable and viable to develop. NASA's Advanced Exploration Systems (AES) NTP project is a technology development project that will help assess the affordability and viability of NTP. Early work has included fabrication of representative graphite composite fuel element segments, coating of representative graphite composite fuel element segments, fabrication of representative cermet fuel element segments, and testing of fuel element segments in the Compact Fuel Element Environmental Tester (CFEET). Near-term activities will include testing approximately 16" fuel element segments in the Nuclear Thermal Rocket Element Environmental Simulator (NTREES), and ongoing research into improving fuel microstructure and coatings. In addition to recapturing fuels technology, affordable development, qualification, and utilization strategies must be devised. Options such as using low-enriched uranium (LEU) instead of highly-enriched uranium (HEU) are being assessed, although that option requires development of a key technology before it can be applied to NTP in the thrust range of interest. Ground test facilities will be required, especially if NTP is to be used in conjunction with high value or crewed missions. There are potential options for either modifying existing facilities or constructing new ground test facilities. At least three potential options exist for reducing (or eliminating) the release of radioactivity into the environment during ground testing. These include fully containing the NTP exhaust during the ground test, scrubbing the exhaust, or utilizing an existing borehole at the Nevada National Security Site (NNSS) to filter the exhaust. Finally, the project is considering the potential for an early flight demonstration of an engine very similar to one that could be used to support human Mars or other ambitious missions. The flight demonstration could be an important step towards the eventual utilization of NTP.

Houts, Michael↗

NASA NTRSDate not supplied

Simulation of Oxidative Etch Pit Formation and Growth on FiberForm

Erosion of carbon surfaces due to oxidation does not occur uniformly but through the formation of localized etch pits because of active surface sites. These active sites are formed due to the presence of atomic defects on the carbon surface and have much higher reactivity compared to average non-defective sites. Thus, these active sites are the first to react during ablation, resulting in their removal. This causes all the neighboring atoms to be defective, and increasing their reactivity, thus leading to localized carbon removal around these “active” sites. In this manner, these highly reactive defects serve as nucleation sites for the formation and growth of etch pits, with detrimental effects on the structural integrity. In order to understand the influence of these etch pits on the material properties of carbon fiber microstructures, we have developed a new capability within direct simulation Monte Carlo (DSMC) to capture the etch pit formation process. This capability is developed within the DSMC code SPARTA (Stochastic PArallel Rarefied-gas Time-accurate Analyzer) and can model the material removal in the presence of active sites leading to the formation of etch pits. The focus of the current work will be to study the effect of etch pits on the material properties of FiberForm, the precursor substrate of the PICA Thermal Protection System (TPS) material. The microstructure of virgin FiberForm obtained directly from X-ray microtomography scans is used within SPARTA to obtain the ablated geometries with etch pits. These pitted microstructures are then imported into the Porous Microstructure Analysis (PuMA) software and various material properties such as thermal conductivity, elasticity, and permeability are computed. The variation of these properties because of the complex evolution of the surface topology due to the formation of etch pits is studied and analyzed. Furthermore, the effect of pitting is compared to the case of uniform radial shrinking of fibers, which has been the standard for modelling ablation of carbon structures, and significant differences are observed. Thus, a physically realistic model of material removal through the formation of etch pits will be helpful in predicting the degradation of carbon-based TPS more accurately during oxidation; as well as other mechanisms such as spallation, which involves the removal of chunks of material into the flow due to the growth of etch pits. This will ultimately improve our understanding of the failure modes in these materials due to ablation.

DSMC↗

NASA NTRSDate not supplied

Simulation of Oxidative Etch Pit Formation and Growth on FiberForm

DSMC↗

NASA NTRS2017

Analyzing the Chemical and Spectral Effects of Pulsed Laser Irradiation to Simulate Space Weathering of a Carbonaceous Chondrite

Space weathering processes alter the chemical composition, microstructure, and spectral characteristics of material on the surfaces of airless bodies. The mechanisms driving space weathering include solar wind irradiation and the melting, vaporization and recondensation effects associated with micrometeorite impacts e.g., [1]. While much work has been done to understand space weathering of lunar and ordinary chondritic materials, the effects of these processes on hydrated carbonaceous chondrites is poorly understood. Analysis of space weathering of carbonaceous materials will be critical for understanding the nature of samples returned by upcoming missions targeting primitive, organic-rich bodies (e.g., OSIRIS-REx and Hayabusa 2). Recent experiments have shown the spectral properties of carbonaceous materials and associated minerals are altered by simulated weathering events e.g., [2-5]. However, the resulting type of alteration i.e., reddening vs. bluing of the reflectance spectrum, is not consistent across all experiments [2-5]. In addition, the microstructural and crystal chemical effects of many of these experiments have not been well characterized, making it difficult to attribute spectral changes to specific mineralogical or chemical changes in the samples. Here we report results of a pulsed laser irradiation experiment on a chip of the Murchison CM2 carbonaceous chondrite to simulate micrometeorite impact processing.

Thompson, M. S.↗