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NASA NTRS1995

Discontinuously Stiffened Composite Panel under Compressive Loading

The design of composite structures requires an evaluation of their safety and durability under service loads and possible overload conditions. This paper presents a computational tool that has been developed to examine the response of stiffened composite panels via the simulation of damage initiation, growth, accumulation, progression, and propagation to structural fracture or collapse. The structural durability of a composite panel with a discontinuous stiffener is investigated under compressive loading induced by the gradual displacement of an end support. Results indicate damage initiation and progression to have significant effects on structural behavior under loading. Utilization of an integrated computer code for structural durability assessment is demonstrated.

Minnetyan, Levon↗

NASA NTRSDate not supplied

Mapping Process Model Results to Fracture Model Initial Conditions for Adhesive Bonding

A systematic approach is proposed for mapping adhesive bonding process outcomes to initial conditions for progressive damage analysis (PDA). Herein, two mapping procedures are developed: 1) direct mapping for residual stresses, strains, and deformations obtained from a process model; and 2) functional mapping for quantities such as bondline thickness, degree of cure, and porosity that are assumed to have a functional relationship with fracture toughness but are not discretely modeled in the PDA. The spatial distribution of functionally mapped quantities may be determined by process modeling or inspection. The functional maps between the quantity of interest and fracture toughness may be obtained from independent lower-scale numerical simulations or empirical test campaigns. The proposed mapping procedure links the adhesive bonding process to the structural performance. Therefore, by accounting for the effects of bondline nonuniformities in structural analysis, analytical predictive accuracy can be improved, and off-nominal conditions can be evaluated. The mapping procedures are demonstrated and verified with example problems.

Andrew C Bergan↗

NASA NTRSDate not supplied

Mapping Process Model Results to Fracture Model Initial Conditions for Adhesive Bonding

Andrew Bergan↗

DOE OSTI2021

hydro-hifem v.1.0

SAND2021-3180 O The hydro-hifem 1.0 software is used to simulate transient physical processes in large geologic environments consisting of complex fractures and man-made infrastructures with affordable computational cost and mesh refinement. The Earth models with such complex model features can be designed by considering the reduction of insignificant dimensions of fractures/infrastructures and embracing their corresponding hierarchical material properties, and their computational meshes are generated by using Cubit. The finite element solutions are automatically distributed across nodes of parallel cluster for efficient computation of transient fluid flow or heat conduction in geologic media. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Beskardes, GungorDidem↗

DOE OSTI2023

Novel Geochemistry Determined from High P-T Simulation Experiments of HFTS 2

A standard method in unconventional oil and gas production is the process of hydraulic fracturing followed by a shut-in period, during which the fracture fluid remains pressurized in the reservoir for up to three weeks before production begins. Despite this widely used process, very little is known about what occurs in the reservoir during this shut-in process. In order to properly delineate potential reservoir reactions that may occur during shut-in that would lead to corrosion and scaling events, experiments were conducted in high pressure, high temperature reactors to simulate conditions of the Wolfcamp Formation in the Delaware Basin. Experimental design allowed the assessment of the effect of proppant, microbiology, and time on the mineralogy and fluid chemistry in the reservoir. Results suggest the biggest impact on fluid chemistry and shale mineralogy during shut-in is time. Analyses demonstrate dissolution of the shale material, with maximum dissolved ions occurring after 7 days of the shut-in period. After 21 days, results suggest precipitation occurs. The Delaware Basin is demonstrated to be high in sulfate content, which further increases in the fluid due to dissolution reactions during shut-in. The pressure vessel experiments suggest there was no significant contribution to reactions from microbiology during the shut-in period. However, early production samples demonstrate a significant selection of the microorganism Caminicella, a genus of which has previously been correlated to corrosion and sulfide production. Results suggest shut-in conditions may provide high sulfate concentrations that could later be utilized by a shifted microbial community to drive potential well infrastructure failure. This is the first study to incorporate microbiology, mineralogy, and fluid chemistry to investigate the fundamental geochemical reactions that occur during shut-in and early phase production of the Delaware Basin. Results from this study can complement observations from the Hydraulic Fracture Test Site 2 observations.

Gulliver, Djuna↗

DOE OSTI2013

Training and Research on Probabilistic Hydro-Thermo-Mechanical Modeling of Carbon Dioxide Geological Sequestration in Fractured Porous Rocks

Colorado School of Mines conducted research and training in the development and validation of an advanced CO 2 GS (Geological Sequestration) probabilistic simulation and risk assessment model. CO 2 GS simulation and risk assessment is used to develop advanced numerical simulation models of the subsurface to forecast CO 2 behavior and transport; optimize site operational practices; ensure site safety; and refine site monitoring, verification, and accounting efforts. As simulation models are refined with new data, the uncertainty surrounding the identified risks decrease, thereby providing more accurate risk assessment. The models considered the full coupling of multiple physical processes (geomechanical and fluid flow) and describe the effects of stochastic hydro-mechanical (H-M) parameters on the modeling of CO 2 flow and transport in fractured porous rocks. Graduate students were involved in the development and validation of the model that can be used to predict the fate, movement, and storage of CO 2 in subsurface formations, and to evaluate the risk of potential leakage to the atmosphere and underground aquifers. The main major contributions from the project include the development of: 1) an improved procedure to rigorously couple the simulations of hydro-thermo-mechanical (H-M) processes involved in CO 2 GS; 2) models for the hydro-mechanical behavior of fractured porous rocks with random fracture patterns; and 3) probabilistic methods to account for the effects of stochastic fluid flow and geomechanical properties on flow, transport, storage and leakage associated with CO 2 GS. The research project provided the means to educate and train graduate students in the science and technology of CO 2 GS, with a focus on geologic storage. Specifically, the training included the investigation of an advanced CO 2 GS simulation and risk assessment model that can be used to predict the fate, movement, and storage of CO 2 in underground formations, and the evaluation of the risk of potential CO 2 leakage to the atmosphere and underground aquifers.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Skin factor and potential formation damage from chemical and mechanical processes in a naturally fractured carbonate aquifer with implications to CO 2 sequestration

Here, in this study, we investigate formation damage due to acidization and water injection tests into the naturally fractured carbonate Middle Duperow Formation at Kevin Dome, Montana, potentially diminishing the chance of a future successful Geological Carbon Sequestration (GCS) project. Multiple well-test analytical models, correlated with core description and lithology data, are used to determine flow behavior and communication between the water injection interval and surrounding formations. An improved three-dimensional (3D) geologic model with dual-continuum matrix and fracture properties is constructed based on most recent seismic, core, and water sample measurements. Brine injection is simulated to verify the interpretation from the analytical models, followed by CO 2 injection simulation. Geochemical calculations are performed to understand the in-situ processes that led to formation damage. Our findings suggest: (1) there are two possible scenarios that could lead to a positive total effective skin factor and permeability decline: partial penetration and formation damage; (2) analytical models indicate a positive total skin factor, contradicting results of a previous study suggesting that the well was mildly stimulated; (3) numerical simulation supports the formation damage hypothesis by matching the pressure buildup observed during the latter two brine injection tests; (4) several mechanical and chemical processes may have occurred during injection to clog the matrix/fracture system: anhydrite fines migration and/or calcite precipitation. We then make preventative suggestions for future GCS projects into carbonate reservoirs and remediation recommendations for GCS operation at the Kevin Dome.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Burial-driven methane recycling in marine gas hydrate systems

Natural gas hydrate may be buried with sediments until it is no longer stable at a given pressure and temperature, resulting in conversion of hydrate into free gas. This gas may migrate upward and recycle back into the hydrate stability zone to form hydrate. As of yet, however, no quantitative description of the methane recycling process has been developed using multiphase flow simulations to model burial-driven gas hydrate recycling. In this study, we present a series of 1D multiphase transport simulations to investigate the methane recycling process in detail. By invoking the effects of capillary phenomena on hydrate and gas formation in pores of varying size, we find that a free gas phase can migrate a significant distance above the bulk base of hydrate stability. Since the top of the free gas occurrence is often identified as the base of the hydrate stability zone from seismic data, our results demonstrate that not only could this assumption mischaracterize a hydrate system, but that under recycling conditions the highest hydrate saturations can occur beneath the top of the free gas occurrence. We show that the presence of pore size distributions requires a replacement zone through which hydrate saturations progressively decrease with depth and are replaced with free gas. This replacement zone works to buffer against significant gas buildup that could lead to fracturing of overlying sediments. In conclusion, this work provides a framework for simulating flow and transport of methane within the 3-phase stability zone from a mass conservation perspective.

58 GEOSCIENCES↗

DOE OSTI2016

Finite element model for brittle fracture and fragmentation

A new computational model for brittle fracture and fragmentation has been developed based on finite element analysis of non-linear elasticity equations. The proposed model propagates the cracks by splitting the mesh nodes alongside the most over-strained edges based on the principal direction of strain tensor. To prevent elements from overlapping and folding under large deformations, robust geometrical constraints using the method of Lagrange multipliers have been incorporated. In conclusion, the model has been applied to 2D simulations of the formation and propagation of cracks in brittle materials, and the fracture and fragmentation of stretched and compressed materials.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Assessment of buffer-IPyC thermomechanical debonding behavior using new experimental strength data in BISON

TRIstructural ISOtropic (TRISO) fuel is a nuclear fuel commonly used in High Temperature Gas-cooled Reactors (HTGRs). A single sub-millimeter-diameter TRISO fuel particle consists of a spherical fuel kernel surrounded by four coating layers: a low-density pyrocarbon buffer layer, an inner pyrolytic carbon (IPyC) layer, a silicon carbide (SiC) layer, and an outer pyrolytic carbon (OPyC) layer. The kernel is commonly made of UO2 or a mixture of uranium carbide and uranium oxide (UCO). During reactor operation, the TRISO coating layers are subjected to irradiation-induced dimensional changes and the associated thermomechanical behavior of each layer. One of the observed behaviors is gap formation between the buffer and IPyC layer due to the porous buffer’s irradiation-induced shrinkage exceeding that of the IPyC layer. Not all irradiated particles will experience buffer-IPyC gap formation. The debonding may be partial, or it may be nearly total. However, from post-irradiation examination of UCO TRISO fuels irradiated as part of the Advanced Gas Reactor (AGR) Fuel Development and Qualification Program, it was concluded that partial buffer-IPyC debonding was the most common type of buffer-IPyC interaction. To predict TRISO thermomechanical performance, multi-physics models have been built that are being continually updated and refined. The BISON code is a finite element-based nuclear fuel performance code that may be used for 1D, 2D, and 3D TRISO particle simulations. This code is used to calculate fuel temperature, kernel swelling, buffer densification, thermal and irradiation creep, fracture, and fission gas production and release. One of the recent additions to the BISON code is the ability to model the process of layer debonding. This paper will focus on the simulation results of the improved BISON debonding model that will utilize updated strengths measured from irradiated AGR TRISO fuel particles. The new experimental strength data from micromechanical tests of irradiated TRISO fuel samples were exercised in the BISON simulations and compared to baseline strength data to assess their applicability in the models. This also includes updated buffer-IPyC bond strengths to simulate layer delamination. Based on current experimental observations it is noted that the buffer-IPyC separation occurs not exactly at the junction of these two layers, but more on the side of the buffer layer. That observation is also implemented in the TRISO interface debonding model. This improved modeling approach using experimental strength data to characterize buffer-IPyC debonding and its potential subsequent cracking will be presented in the paper along with comparisons to available experimental observations.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Influence of Initial fabric and water-wetting on particle fracture and force chain evolution in natural silica sand

Particle fracture has a significant influence on the engineering behavior of granular materials. However, the combined influence of the initial fabric and wetting on particle fracture and force chain evolution in granular materials, particularly in sands, remains insufficiently explored in the current literature. Here, in this paper, one-dimensional (1D) confined compression experiments were conducted on dry and wet specimens, and particle-level fracture was captured using three-dimensional (3D) in-situ Synchrotron Micro-Computed Tomography (SMT). A quantitative assessment of particle fracture revealed that wet specimens, which have disturbed fabric, exhibited a higher fracture percentage in comparison to dry specimens. Complementary 3D finite element (FE) simulations were performed using dry and wet (only solid fabric was considered and the influence of pore water is not considered) sand assemblies to assess interparticle contact forces and particle-scale stress distributions within the specimens. Force chain analysis was subsequently conducted, encompassing quantification of interparticle forces, characterization of force network structures, and monitoring the dynamic evolution of force chains under different strain levels. The results show that the specimens with disturbed fabric led to a more dynamic and less persistent force network, more fabric instability, and thus more reorganization of force chain structures. In addition, the frequent rearrangement of the force network in the presence of water (with reduced inter-particle contact friction) likely exacerbates localized stress concentrations, promoting failure in previously unengaged or weakly connected particles. The results reported in this paper offer a new insight into how the initial fabric and wetting cause different fracture behavior. The findings can also pave the way for more in-depth future investigations into the mechanics governing particle fracture in granular assemblies.

Finite element analysis↗

DOE OSTI2026

On the roles of welding residual stresses in determination of fracture toughness in austenitic stainless steel SUS 304 pipeline girth welds

Welding residual stresses especially the high tensile stresses are proved to have negative impacts on the fatigue and fracture behaviors of welded structures. In this study, a virtual fabrication of test specimens from welding process to specimen preparation was carried out by numerical simulation. An austenitic stainless steel multi-pass pipe welding was simulated by transient thermal–mechanical finite element analysis, the residual stresses were then mapped into the test specimen to evaluate fracture toughness. The findings in this study confirmed that, residual stress can be high in a sub-sized compact tensile specimen, which may accelerate or hinder the crack propagation during actual fatigue and fracture tests as reported in recent years. The influence of the cutting location and orientation of the specimen on fracture performance was investigated systematically to provide a fundamental understanding of welding residual stress and necessary insights into the specimen preparation procedure. Considering the limitation of measuring techniques and the complexity of the stress distribution, the developed numerical model can be a very useful tool to elucidate the stress evolution and quantify the effect of remaining welding stress on fracture toughness.

Fracture behavior↗

DOE OSTI2018

High Cycle Fatigue Performance in Laser Shock Peened TC4 Titanium Alloys Subjected to Foreign Object Damage

During their service, titanium alloys are likely to suffer from the foreign object damage (FOD), resulting in a decrease in their fatigue strength. Laser shock peening (LSP) has been proved to effectively increase the damage tolerance of military engine components by introducing a magnitude compressive residual stress in the near-surface layer of alloys. In this paper, smooth specimens of a TC4 titanium alloy were used and treated by LSP and subsequently exposed to FOD, which was simulated by firing a steel sphere with a nominal velocity of 300 m/s, at 90° with the leading edge of the LSP-treated region using a light gas gun. All impacted specimens were then subjected to fatigue loading. The results showed that LSP could effectively improve the fatigue strength of the damaged specimens. The effect of LSP on the fatigue strength was assessed through fracture observations, microhardness tests and residual stress analyses. The residual stresses due to the plastic deformation caused by LSP and the FOD impact, which were found to play a crucial role on the fatigue strength, were determined using the commercial software ABAQUS.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A Multiscale Approach to Simulate Non‐Isothermal Multiphase Flow in Deformable Porous Materials

Coupled thermal, hydraulic, and mechanical processes in porous materials play important roles in several energy and environmental technologies. The Darcy-Brinkman-Biot (DBB) framework has proven effective in modeling multiphase fluid flow in deformable porous solids across both pore and Darcy scales, including in systems where fractures coexist with a porous matrix. In this study, we extend the DBB framework, originally designed for isothermal conditions, to address non-isothermal problems by incorporating an energy conservation equation. The resulting solver, hybridBiotThermalInterFoam, enables simulations of coupled multiphase fluid flow, heat transfer, and solid deformation in hybrid-scale systems containing both solid-free regions and ductile porous domains. The new solver is validated through comparisons with analytical solutions and, also, against established heat transfer solvers chtMultiRegionFoam and compressibleInterFoam. Further, a series of 2D and 3D case studies, including two-phase heat transfer in solid-free, static, or deformable porous media, highlights the solver's capacity to simulate complex flow dynamics and heat transport in systems involving high mobility ratios, viscous fingering, and fracture propagation. Our results establish the feasibility of incorporating thermal effects in simulations of a wide variety of energy geotechnics and environmental applications, including enhanced hydrocarbon recovery, soil remediation, and enhanced geothermal energy systems.

04 OIL SHALES AND TAR SANDS↗

NASA NTRS2008

Multi-Functional Composite Fatigue

Damage and fracture of composites subjected to monotonically increasing static, tension-tension cyclic, pressurization, and flexural cyclic loading are evaluated via a recently developed composite mechanics code that allows the user to focus on composite response at infinitely small scales. Constituent material properties, stress and strain limits are scaled up to the laminate level to evaluate the overall damage and durability. Results show the number of cycles to failure at different temperatures. A procedure is outlined for use of computational simulation data in the assessment of damage tolerance, determination of sensitive parameters affecting fracture, and interpretation of results with insight for design decisions.

Minnetyan, Levon↗

DOE OSTI2025

The effect of grain boundary yield and disconnections on grain boundary fracture strength

During high-temperature interfacial strain, e.g., creep or sintering, grain boundaries will sample non-equilibrium states associated with the non-equilibrium disconnections that mediate strain. This work tests the hypothesis that those non-equilibrium states should affect the mechanical properties of the grain boundary. High-temperature bicrystal tensile strain experiments performed on Sc-doped ZrO 2 as a function of strain rate enable the observation of fracture before and after grain boundary yield. Yielded boundaries exhibit a median fracture strength ≈ 50 % lower than those that did not yield. Molecular dynamics simulations performed on boundaries with and without interstitial-type disconnection loops indicate that the presence of those loops reduce the failure stress.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Phase instability-coupled fracture behavior in garnet LLZO solid electrolytes: a machine learning-enabled atomistic study

Fracture in the garnet-type solid electrolyte Li 7 La 3 Zr 2 O 12 (LLZO) poses a critical threat to both the performance and safety of solid-state batteries. To unravel the coupled chemomechanical processes that govern fracture in LLZO under external loading, we carry out large-scale molecular-dynamics simulations with a validated machine-learning force field. Our results demonstrate that triaxial stresses at crack flanks trigger a localized cubic-to-tetragonal phase transformation, which is accompanied by Li-ion rearrangement. The emergent tetragonal domains feature lattice contraction normal to the fracture plane, imposing coherent misfit strains that provide an additional driving force for further crack propagation. Crucially, introducing Li deficiencies stabilizes the cubic phase, postponing the phase transition and thereby delaying fracture initiation. These findings highlight the role of intrinsic phase instability in dictating LLZO's fracture resistance and its critical connection to local Li concentration. This chemomechanical coupling points toward targeted strategies to enhance the mechanical robustness of garnet electrolytes, including tuning Li content, ensuring dopant homogeneity, and refining processing protocols.

Materials science↗

DOE OSTI2020

Sensitivity and history match analysis of a carbon dioxide “huff-and-puff” injection test in a horizontal shale gas well in Tennessee

Due to improvements in well development, shale gas production has gained importance recently, especially in the United States. To improve gas production and develop a better understanding of shale reservoirs, researchers are conducting field tests to monitor CO 2 storage and enhanced gas recovery. Reservoir simulations can then utilize these field results for sensitivity studies, uncertainty analysis, history matching, gas production forecasts, and CO 2 storage capacity estimations. One such field test was performed for the Chattanooga Shale formation in Morgan County, Tennessee. Approximately 463 tonnes (510 tons) of CO 2 was successfully injected into a hydraulically fractured horizontal well over a thirteen-day period in March 2014. The injection test was achieved in four steps: pre-injection, injection, soaking, and flowback. In this paper, those steps were modeled with a reservoir simulator to match the historic production and injection rates with gas component compositions and forecast the production for five years. The reservoir fluid was modeled as a multi-component gas, including CH 4 , C 2 H 6 , C 3 H 8 , N 2 , and CO 2 . Langmuir constants, reservoir pressure, and fracture network volume were adjusted to match simulation results with observed production rates and gas composition. Results showed that, under the same reservoir conditions, each gas component behaves differently by way of compositional changes in production. CH4 behaves like N2, while CO 2 behaves like heavier hydrocarbons such as C 2 H 6 and C 3 H 8 . CO 2 plume results showed that, after injection, the produced CO 2 is mostly derived from fractured limestone (i.e., Fort Payne Formation) because the injected CO 2 is not adsorbed in limestone but rather by shale formations.

03 NATURAL GAS↗