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At least 55 records · Page 3

Effect of Microstructure on Time Dependent Fatigue Crack Growth Behavior In a P/M Turbine Disk Alloy

A study was conducted to determine the processes which govern hold time crack growth behavior in the LSHR disk P/M superalloy. Nineteen different heat treatments of this alloy were evaluated by systematically controlling the cooling rate from the supersolvus solutioning step and applying various single and double step aging treatments. The resulting hold time crack growth rates varied by more than two orders of magnitude. It was shown that the associated stress relaxation behavior for these heat treatments was closely correlated with the crack growth behavior. As stress relaxation increased, the hold time crack growth resistance was also increased. The size of the tertiary gamma' in the general microstructure was found to be the key microstructural variable controlling both the hold time crack growth behavior and stress relaxation. No relationship between the presence of grain boundary M23C6 carbides and hold time crack growth was identified which further brings into question the importance of the grain boundary phases in determining hold time crack growth behavior. The linear elastic fracture mechanics parameter, Kmax, is unable to account for visco-plastic redistribution of the crack tip stress field during hold times and thus is inadequate for correlating time dependent crack growth data. A novel methodology was developed which captures the intrinsic crack driving force and was able to collapse hold time crack growth data onto a single curve.

Telesman, Ignacy J.

Coupled momentum balance and phase-field solver with fenicsx module

Code solves momentum balance and phase-field equations simultaneously. The differential equations are solved on a discretized domain with appropriate boundary and initial conditions using finite element method. Primary purpose of the code is to simulate brittle fracture under dynamic loading. Constitutive equations are that of linear elasticity with degradation of stress due to fracture. Small strain formulation is used.

Zecevic, Milovan

SMART – A Comprehensive Research and Development Program to Demonstrate Application of Machine Learning for Supporting CCS Deployment

Presentation material for a paper presented at the GHGT-17 conference, Calgary, Canada, October 20-24, 2024. The objective of the US Department of Energy’s SMART Initiative, i.e., Science-informed Machine Learning (ML) for Accelerating Real-Time Decisions in Subsurface Applications, is to showcase how the utilization of ML can significantly improve efficiency and effectiveness of field-scale commercial carbon storage operations. This paper will present the results from the current phase of SMART (field deployment) for demonstrating the applicability of ML-based tools and workflows for: (a) virtual learning during the pre-injection permitting phase, (b) advanced storage reservoir imaging to better characterize fractures and faults, and (c) dynamic storage reservoir modelling and optimization to inform operational decision making and visualization of system evolution.

CO2 geologic storage

Impact Processes in the Solar System

Our laboratory has previously conducted impact fracture and dynamic failure tests. Polanskey and Ahrens [1990] mapped the fractures from a series of laboratory craters (Fig. 1) and Ahrens and Rubin [ 1993] inferred that the usually further extending radial cracks resulted from tensional failure during the compression of the shock propagation. The radial spreading induced by the particle velocity field caused the stresses perpendicular to the shock front to become sufficiently large and tensile. This induces "radial fractures." The concentric fractures are attributed to the tensional failure occurring after the initial compressive phase. Upon radial propagation of the stress wave the negative tension behind the stress-wave front caused failure along the quasi-spherical concentric fractures. The near-surface and spall fractures are attributed to the fractures described by Melosh [1984]. These are activated by impact and can launch relatively unshocked samples of planetary surfaces to speeds exceeding escape velocity. In the case of Mars, some of these surface samples presumably become the SNC (Mars) meteorites.

Ahrens, Thomas J.

SMART – A Comprehensive Research and Development Program to Demonstrate Application of Machine Learning for Supporting CCS Deployment

The objective of the US Department of Energy’s SMART Initiative, i.e., Science-informed Machine Learning (ML) for Accelerating Real-Time Decisions in Subsurface Applications, is to showcase how the utilization of ML can significantly improve efficiency and effectiveness of field-scale commercial carbon storage operations. This paper will present the results from the current phase of SMART (field deployment) for demonstrating the applicability of ML-based tools and workflows for: (a) virtual learning during the pre-injection permitting phase, (b) advanced storage reservoir imaging to better characterize fractures and faults, and (c) dynamic storage reservoir modelling and optimization to inform operational decision making and visualization of system evolution.

Siriwardane, Hema

Tensile properties to 650 C and deformation structures in a precipitation strengthened titanium-aluminum alloy

Appreciable strength levels were retained to 650 C in a Ti-10Al-1Si alloy aged in the (alpha + alpha sub 2) phase field to yield optimum room temperature strength and ductility. The aging treatment precipitated a uniform distribution of alpha sub 2-particles such that, at room temperature, dislocations bypassed instead of shearing the particles at low strains. Specimens fractured at room temperature exhibited fine uniform dimples even for those aging conditions that imparted no macroscopic ductility. The main crack appeared to propagate through the planar slip bands that had cut through the alpha sub 2-particles. A two-step aging process produced a higher volume fraction of bimodally distributed alpha sub 2-particles that led to higher strength levels at elevated temperatures. Both for the single size and the bimodal alpha sub 2-particle distributions, elevated-temperature deformation structures consisted mainly of planar slip bands that sheared through the alpha sub 2-particles.

Mendiratta, M. G.

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

Capturing the fractocohesive length scale in elastomers through a statistical mechanics-based gradient enhanced damage model

Here, this study aims to examine modeling flaw sensitivity in elastomers. The direct incorporation of polymer chain statistical mechanics considerations into a continuum stretch-based gradient-enhanced damage formulation, in turn, allows a representation of diffuse chain damage and fracture events that align with known micromechanical mechanisms. Through a series of numerical experiments, we simulate crack propagation and extract the fracture energy as an output of the model, while keeping track of the micromechanical signatures of diffuse chain damage that accommodate fracture propagation and eventually influence flaw sensitivity. Finally, by combining the fracture toughness and the work to rupture, we identify a fractocohesive length of the material, corresponding to the full width of the damage process zone. As the damage-to-fracture cascade in the proposed GED model is influenced by the introduction of a length scale associated with network imperfection and long-range load transfer, the emerging relationship of the two length scales is discussed, providing a potential link between microscopic damage mechanisms and the observed macroscopic fracture response.

36 MATERIALS SCIENCE

Investigating Weathering of Basaltic Materials in Gale Crater, Mars: A Combined Laboratory, Modeling and Terrestrial Field Approach

Recent observations from Gale Crater, Mars document past aqueous alteration both in the formation of the Stimson sandstone unit, as well as in the formation of altered fractures within that unit. Geochemical and mineralogical data from Curiosity also suggest Fe-rich amorphous weathering products are present in most samples measured to date. Here we interpret conditions of possible past weathering in Gale Crater using a combination of field, laboratory, and modeling work. In order to better understand secondary Fe-rich phases on Mars, we are examining formation of weathering products in high Fe and Mg and low Al serpentine soils in the Klamath Mountains, CA. We have isolated potential weathering products from these soils, and are analyzing them using synchrotron μXRF and μXRD as well as FullPat for a direct comparison to analyses from Gale Crater. In order to interpret the implications of the persistence of potential secondary Fe-containing phases on Mars, we are also measuring the dissolution rates of the secondary weathering products allophane, Fe-rich allophane, and hisingerite. Ongoing dissolution experiments of these materials suggest that they dissolve significantly more rapidly than more crystalline secondary minerals with similar chemical compositions. Finally, to quantify the specific conditions of past aqueous alteration in Gale Crater we are performing reactive transport modeling of a range of possible past environmental conditions. Specifically, we are testing the conditions under which a Stimson unit-like material forms from a parent material similar to Rocknest or Bagnold eolian deposits, and the conditions under which observed altered fracture zones form from a Stimson unit-like parent material. Our modeling results indicate that the formation of the Stimson unit is consistent with leaching of an eolian deposit with a solution of pH = 6-8, and that formation of the altered fracture zones is consistent with leaching with a very acidic (pH = 2-3) high sulfate solution containing Ca. These results suggest circumneutral pH conditions during authigenesis or early diagenesis in the Stimson formation sediments followed by diagenetic alteration by very acidic solutions along fracture zones.

Hausrath, Elisabeth

Morphology and Elemental Composition of Recent and Fossil Cyanobacteria

Cyanobacteria (cyanophyta, cyanoprokaryota, and blue-green algae) are an ancient, diverse and abundant group of photosynthetic oxygenic microorganisms. Together with other bacteria and archaea, the cyanobacteria have been the dominant life forms on Earth for over 3.5 billion years. Cyanobacteria occur in some of our planets most extreme environments - hot springs and geysers, hypersaline and alkaline lakes, hot and cold deserts, and the polar ice caps. They occur in a wide variety of morphologies. Unlike archaea and other bacteria, which are typically classified in pure culture by their physiological, biochemical and phylogenetic properties, the cyanobacteria have historically been classified based upon their size and morphological characteristics. These include the presence or absence of heterocysts, sheath, uniseriate or multiseriate trichomes, true or false branching, arrangement of thylakoids, reproduction by akinetes, binary fission, hormogonia, fragmentation, presence/absence of motility etc. Their antiquity, distribution, structural and chemical differentiation, diversity, morphological complexity and large size compared to most other bacteria, makes the cyanobacteria ideal candidates for morphological biomarkers in returned Astromaterials. We have obtained optical (nomarski and phase contrast)/fluorescent (blue and green excitation) microscopy images using an Olympus BX60 compound microscope and Field Emission Scanning Electron Microscopy images and EDAX elemental compositions of living and fossil cyanobacteria. The S-4000 Hitachi Field Emission Scanning Electron Microscope (FESEM) has been used to investigate microfossils in freshly fractured interior surfaces of terrestrial rocks and the cells, hormogonia, sheaths and trichomes of recent filamentous cyanobacteria. We present Fluorescent and FESEM Secondary and Backscattered Electron images and associated EDAX elemental analyses of recent and fossil cyanobacteria, concentrating on representatives of the genera Calothnx, Leptolyngbya, Lyngbya, Planktolyngbya and Oscillatoria.

SaintAmand, Ann

Generalizable machine learning potentials for quantum-accurate predictions of non-equilibrium behavior in 2D materials

Machine learning interatomic potentials (ML-IAPs) are emerging as transformative tools in materials modeling, promising quantum-level accuracy at a fraction of the computational cost. However, their ability to generalize beyond equilibrium configurations and to reliably capture defect- and temperature-driven behavior remains underexplored. Here, we develop and benchmark two state-of-the-art ML-IAPs, Spectral Neighbor Analysis Potential (SNAP) and Allegro, on a comprehensive dataset for monolayer MoSe₂. Using density functional theory (DFT) as the reference, we evaluate their performance in capturing stress–strain behavior, phase transition energetics, defect evolution, edge stability, and fracture toughness. Allegro, a deep equivariant neural network potential, surpasses both SNAP and the classical Tersoff potential in accuracy, efficiency, and transferability. Importantly, both ML potentials accurately reproduce experimental fracture measurements and ab initio predictions of inversion domain formation—phenomena well beyond their training sets. Our findings establish ML-IAPs as viable replacements for traditional force fields in the study of non-equilibrium mechanical phenomena, enabling large-scale, high-fidelity simulations in 2D materials and beyond. In conclusion, this work provides a broadly applicable framework for data-driven modeling of structural and functional transformations under extreme conditions.

2D materials

Graph neural networks for mechanical property prediction of 2D fiber composites

This work investigates the ability of graph neural networks (GNNs) to homogenize 2D fiber composite microstructures. We use different inhomogeneity and anisotropy indices to motivate and show that the Volume Elements (VEs) used in ML methods should ideally be far from their Representative Volume Element (RVE) size limit and, consequently, are notably anisotropic. Hence, training only the isotropic limit properties may not be acceptable. Another aspect is the need to normalize elastic stiffness values for ML, especially when high elastic contrast ratios are encountered between composite phases or in the material set. We introduce a normalization technique based on the mean-field method (MFM) to handle such high contrast ratios and train for the entire stiffness tensor. We show that the proposed GNN approaches exhibit high accuracy and efficiency compared to traditional methods and convolutional neural networks, utilizing unstructured graphs constructed from microstructure topology. Our model successfully predicts the stiffness tensor, peak strength under bulk damage, and brittle fracture initiation strength across diverse microstructure configurations while maintaining high accuracy even for extreme material contrasts and volume fractions. We also present a method to improve prediction accuracy for small dataset sizes using Voronoi partitioning.

Brittle strength

Directionally Solidified NiAl-Based Alloys Studied for Improved Elevated-Temperature Strength and Room-Temperature Fracture Toughness

Efforts are underway to replace superalloys used in the hot sections of gas turbine engines with materials possessing better mechanical and physical properties. Alloys based on the intermetallic NiAl have demonstrated potential; however, they generally suffer from low fracture resistance (toughness) at room temperature and from poor strength at elevated temperatures. Directional solidification of NiAl alloyed with both Cr and Mo has yielded materials with useful toughness and elevated-temperature strength values. The intermetallic alloy NiAl has been proposed as an advanced material to extend the maximum operational temperature of gas turbine engines by several hundred degrees centigrade. This intermetallic alloy displays a lower density (approximately 30-percent less) and a higher thermal conductivity (4 to 8 times greater) than conventional superalloys as well as good high-temperature oxidation resistance. Unfortunately, unalloyed NiAl has poor elevated temperature strength (approximately 50 MPa at 1027 C) and low room-temperature fracture toughness (about 5 MPa). Directionally solidified NiAl eutectic alloys are known to possess a combination of high elevated-temperature strength and good room-temperature fracture toughness. Research has demonstrated that a NiAl matrix containing a uniform distribution of very thin Cr plates alloyed with Mo possessed both increased fracture toughness and elevated-temperature creep strength. Although attractive properties were obtained, these alloys were formed at low growth rates (greater than 19 mm/hr), which are considered to be economically unviable. Hence, an investigation was warranted of the strength and toughness behavior of NiAl-(Cr,Mo) directionally solidified at faster growth rates. If the mechanical properties did not deteriorate with increased growth rates, directional solidification could offer an economical means to produce NiAl-based alloys commercially for gas turbine engines. An investigation at the NASA Glenn Research Center at Lewis Field was undertaken to study the effect of the directional solidification growth rate on the microstructure, room temperature fracture toughness, and strength at 1027 C of a Ni-33Al-31Cr-3Mo eutectic alloy. The directionally solidified rates varied between 7.6 and 508 millimeters per hour Essentially fault-free, alternating (Cr, Mo)/NiAl lamellar plate microstructures (left photograph) were formed during growth at and below 12.7 mm/hr, whereas cellular microstructures (right photograph) with the (Cr, Mo) phase in a radial spokelike pattern were developed at faster growth rates. The compressive strength at 1027 C continuously increased with increasing growth rate and did not indicate a maxima as was reported for directionally solidified Ni-33Al-34Cr. Surprisingly, samples with the lamellar plate microstructure (left photograph) possessed a room-temperature fracture toughness of approximately 12 MPa(sup square root of m), whereas all the alloys with a cellular microstructure had a toughness of about 17 MPa(sup square root of m). These results are significant since they clearly demonstrate that Ni-33Al-31Cr-3Mo can be directionally solidified at much faster growth rates without any observable deterioration in its mechanical properties. Thus, the potential to produce strong, tough NiAl-based eutectics at commercially acceptable growth rates exists. Additional testing and alloy optimization studies are underway.

Whittenberger, J. Daniel

Investigation of mechanical and thermal properties of microwave-sintered lunar simulant materials using 2.45 GHz radiation

The mechanical and thermal properties of lunar simulant material were investigated. An alternative method of examining thermal shock in microwave-sintered lunar samples was researched. A computer code was developed that models how the fracture toughness of a thermally shocked lunar simulant sample is related to the sample hardness as measured by a micro-hardness indentor apparatus. This technique enables much data to be gathered from a few samples. Several samples were sintered at different temperatures and for different times at the temperatures. The melting and recrystallization characteristics of a well-studied binary system were also investigated to see if the thermodynamic barrier for the nucleation of a crystalline phase may be affected by the presence of a microwave field. The system chosen was the albite (sodium alumino silicate) anorthite system (calcium alumino silicate). The results of these investigations are presented.

Meek, T. T.

Ab Initio Molecular Dynamics Insights into Stress Corrosion Cracking and Dissolution of Metal Oxides

Oxide phases such as α-Fe2O3 (hematite) and α-Al2O3 (corundum) are highly insoluble in water; however, subcritical crack growth has been observed in humidity nonetheless. Chemically induced bond breaking at the crack tip appears unlikely due to sterically hindered molecular transport. The molecular mechanics of a crack in corundum with a reactive force field reveal minimal lattice trapping, leading to bond breaking before sufficient space opens for water transport. To address this, we model a pre-built blunt crack with space for H2O molecule adsorption at the tip and show that it reduces fracture toughness by lowering the critical J-integral. Then, we explore stress-enhanced dissolution to understand the mechanism of crack tip blunting in the oxide/water system. Density functional theory combined with metadynamics was employed to describe atomic dissolution from flat hematite and corundum surfaces in pure water. Strain accelerates dissolution, stabilizing intermediate states with broken bonds before full atom detachment, while the free energy profile of unstrained surfaces is almost monotonic. The atomistic calculations provided input for a kinetic model, predicting the shape evolution of a blunt crack tip, which displays three distinct regimes: (i) dissolution primarily away from the tip, (ii) enhanced blunting near but not at the apex, and (iii) sharpening near the apex. The transition between regimes occurs at a low strain, highlighting the critical role of water in the subcritical crack growth of oxide scales, with dissolution as the fundamental microscopic mechanism behind this process.

Chemistry

Simulated meteorite impacts and volcanic explosions: Ejecta analyses and planetary implications

Past cratering studies have focused primarily on crater morphology. However, important questions remain about the nature of crater deposits. Phenomena that need to be studied include the distribution of shock effects in crater deposits and crater walls; the origin of mono- and polymict breccia; differences between local and distal ejecta; deformation induced by explosive volcanism; and the production of unshocked, high-speed ejecta that could form the lunar and martian meteorites found on the Earth. To study these phenomena, one must characterize ejecta and crater wall materials from impacts produced under controlled conditions. New efforts at LLNL simulate impacts and volcanism and study resultant deformation. All experiments use the two-stage light-gas gun facility at LLNL to accelerate projectiles to velocities of 0.2 to 4.3 km/s, including shock pressures of 0.9 to 50 GPa. We use granite targets and novel experimental geometries to unravel cratering processes in crystalline rocks. We have thus far conducted three types of simulations: soft recovery of ejecta, 'frozen crater' experiments, and an 'artificial volcano. Our ejecta recovery experiments produced a useful separation of impactites. Material originally below the projectile remained trapped there, embedded in the soft metal of the flyer plate. In contrast, material directly adjacent to the projectile was jetted away from the impact, producing an ejecta cone that was trapped in the foam recovery fixture. We find that a significant component of crater ejecta shows no signs of strong shock; this material comes from the near-surface 'interference zone' surrounding the impact site. This phenomenon explains the existence of unshocked meteorites on the Earth of lunar and martian origin. Impact of a large bolide on neighboring planets will produce high-speed, weakly shocked ejecta, which may be trapped by the Earth's gravitational field. 'Frozen crater' experiments show that the interference zone is highly localized; indeed, disaggregation does not extend beyond approx. 1.5 crater radii. A cone-shaped region extending downward from the impact site is completely disaggregated, including powdered rock that escaped into the projectile tube. Petrographic analysis of crater ejecta and wall material will be presented. Finally, study of ejecta from 0.9- and 1.3-GPa simulations of volcanic explosions reveal a complete lack of shock metamorphism. The ejecta shows no evidence of PDF's, amorphization, high-pressure phases, or mosaicism. Instead, all deformation was brittle, with fractures irregular (not planar) and most intergranular. The extent of fracturing was remarkable, with the entire sample reduced to fragments of gravel size and smaller.

Gratz, A. J.

Characterization of Meteorites by Focused Ion Beam Sectioning: Recent Applications to CAIs and Primitive Meteorite Matrices

Focused ion beam (FIB) sectioning has revolutionized preparation of meteorite samples for characterization by analytical transmission electron microscopy (TEM) and other techniques. Although FIB is not "non-destructive" in the purest sense, each extracted section amounts to no more than nanograms (approximately 500 cubic microns) removed intact from locations precisely controlled by SEM imaging and analysis. Physical alteration of surrounding material by ion damage, fracture or sputter contamination effects is localized to within a few micrometers around the lift-out point. This leaves adjacent material intact for coordinate geochemical analysis by SIMS, microdrill extraction/TIMS and other techniques. After lift out, FIB sections can be quantitatively analyzed by electron microprobe prior to final thinning, synchrotron x-ray techniques, and by the full range of state-of-the-art analytical field-emission scanning transmission electron microscope (FE-STEM) techniques once thinning is complete. Multiple meteorite studies supported by FIB/FE-STEM are currently underway at NASA-JSC, including coordinated analysis of refractory phase assemblages in CAIs and fine-grained matrices in carbonaceous chondrites. FIB sectioning of CAIs has uncovered epitaxial and other overgrowth relations between corundum-hibonite-spinel consistent with hibonite preceding corundum and/or spinel in non-equilibrium condensation sequences at combinations of higher gas pressures, dust-gas enrichments or significant nebular transport. For all of these cases, the ability of FIB to allow for coordination with spatially-associated isotopic data by SIMS provides immense value for constraining the formation scenarios of the particular CAI assemblage. For carbonaceous chondrites matrix material, FIB has allowed us to obtain intact continuous sections of the immediate outer surface of Murchison (CM2) after it has been experimentally ion processed to simulate solar wind space weathering. The surface amorphization and loss of OH produced by the irradiation provides important clues regarding space weathering on primitive asteroids such as the OSIRIS-Rex target 101955 Bennu.

Christoffersen, Roy

Directionally Solidified Ceramics Produced

Produced Multiphase, interpenetrating structures are an alternative route to obtaining structural ceramic materials with adequate strength, toughness, and stability for high-temperature aerospace applications. The eutectic architecture, a continuous-reinforcing phase within a higher volume phase or matrix, can be described as a naturally occurring, in situ composite. The phases of a eutectic are thermodynamically compatible at high homologous temperatures. Strong and stable materials have been produced. Toughness, however, remains a technical obstacle. The potential for producing materials with enhanced toughness along with adequate strength and stability was demonstrated using the laser-heated float zone (LHFZ) growth method at the NASA Glenn Research Center at Lewis Field. LHFZ growth at Glenn provides a means to efficiently produce and record the underlying growth phenomena associated with two-phase structures. To initiate directional solidification, a seed of single-crystal sapphire (<0001> direction) was lowered onto the molten liquid until wetting occurred and then withdrawn at a constant rate. Neither the crystal nor the source rod was rotated. The materials produced were tested mechanically in tension, and the resulting microstructure was examined with a scanning electron microscope. Both the inherent properties of the constituent phases and the properties of the interface between them affect the mechanical behavior and the fracture surfaces. The following scanning electron micrographs show the microstructures of two different materials that were tested to failure in tension. In the left micrograph, the flat fracture surface is typical of a material that is strong but has low toughness. In the right micrograph, the crack is effectively deflected at the interface between the two phases, achieving higher toughness at moderately lower strength levels. Conducting mechanical tests to determine the high temperature properties of these materials is the next step in determining their eventual suitability.

Farmer, Serene C.