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All sources NASA NTRS DOE OSTI

DOE OSTI2020

FFT-based solver for higher-order and multi-phase-field fracture models applied to strongly anisotropic brittle materials

This paper presents the application of a fast Fourier transform (FFT) based method to solve two phase field models designed to simulate crack growth of strongly anisotropic materials in the brittle regime. By leveraging the ability of the FFT-based solver to generate solutions with higher-order and global continuities, we design two simple algorithms to capture the complex fracture patterns (e.g. sawtooth, and curved crack growth) common in materials with strongly anisotropic surface energy via the multi-phase-field and high-order phase-field frameworks. A staggered operator-split solver is used where both the balance of linear momentum and the phase field governing equations are formulated in the periodic domain. The unit phase field of the initial failure region is prescribed by the penalty method to alleviate the sharp material contrast between the initial failure region and the base material. The discrete frequency vectors are generalized to estimate the second and fourth order gradients such that the Gibbs effect near shape interfaces or jump conditions can be suppressed. Furthermore, a preconditioner is adopted to improve the convergence rate of the iterative linear solver. Three numerical experiments are used to systematically compare the performance of the FFT-based method in the multi-phase-field and high-order phase-field frameworks.

42 ENGINEERING↗

NASA NTRS2000

Residual Strength Analysis Methodology: Laboratory Coupons to Structural Components

The NASA Aircraft Structural Integrity (NASIP) and Airframe Airworthiness Assurance/Aging Aircraft (AAA/AA) Programs have developed a residual strength prediction methodology for aircraft fuselage structures. This methodology has been experimentally verified for structures ranging from laboratory coupons up to full-scale structural components. The methodology uses the critical crack tip opening angle (CTOA) fracture criterion to characterize the fracture behavior and a material and a geometric nonlinear finite element shell analysis code to perform the structural analyses. The present paper presents the results of a study to evaluate the fracture behavior of 2024-T3 aluminum alloys with thickness of 0.04 inches to 0.09 inches. The critical CTOA and the corresponding plane strain core height necessary to simulate through-the-thickness effects at the crack tip in an otherwise plane stress analysis, were determined from small laboratory specimens. Using these parameters, the CTOA fracture criterion was used to predict the behavior of middle crack tension specimens that were up to 40 inches wide, flat panels with riveted stiffeners and multiple-site damage cracks, 18-inch diameter pressurized cylinders, and full scale curved stiffened panels subjected to internal pressure and mechanical loads.

Dawicke, D. S.↗

DOE OSTI2021

Unveiling damage mechanisms of chromium-coated zirconium-based fuel claddings at LWR operating temperature by in-situ digital image correlation

Here, we investigate the coupled thermomechanical fracture mechanisms of coated nuclear fuel claddings at Light Water Reactor (LWR) operating temperatures. These coated claddings are a highly attractive, near-term solution, which addresses the demands for accident-tolerant fuel systems and provide greater oxidation resistance. However, the fracture mechanisms of these coatings, which may create channels for oxidation ingression, must be fully understood prior to implementation. Thus, high-temperature expanding plug experiments were conducted on coated cladding specimens at a temperature of 315 °C, consistent with the operating environment of LWRs. Furthermore, in-situ thermomechanical deformation was measured with stereo digital image correlation during heating and mechanical testing to separately resolve contributions of thermal and mechanical strain. Digital image correlation, supported by acoustic emissions (AE) detection, was also leveraged to track cracking activity during loading. Coating fracture was found to initiate at total hoop strains of 0.34%. The thermal deformation of the coated claddings was investigated via finite element simulations, revealing a bidirectional stress-state within the coating with axial and circumferential strains of 0.026 and 0.031%. This bidirectional stress-state was attributed with the generation of off-axis fracture pattern within the coating as identified via post-experiment scanning electron microscopy. Thus, this study unveiled critical, coupled thermomechanical mechanisms governing the coating fracture of coated claddings at LWR temperatures.

36 MATERIALS SCIENCE↗

DOE OSTI2017

The Role of Numerical Simulation in the Design of Stimulation and Circulation Experiments for the EGS Collab Project

The United States Department of Energy, Geothermal Technologies Office (GTO) is funding a collaborative investigation of enhanced geothermal systems (EGS) processes at the meso-scale. This study, referred to as the EGS Collab project, is a unique opportunity for scientists and engineers to investigate the creation of fracture networks and circulation of fluids across those networks under in-situ stress conditions. The EGS Collab project is envisioned to comprise three experiments and the site for the first experiment is on the 4850 Level in phyllite of the Precambrian Poorman formation, at the Sanford Underground Research Facility, located at the former Homestake Gold Mine, in Lead, South Dakota. Principal objectives of the project are to develop a number of intermediate-scale field sites and to conduct well-controlled in situ experiments focused on rock fracture behavior and permeability enhancement. Data generated during these experiments will be compared against predictions of a suite of computer codes specifically designed to solve problems involving coupled thermal, hydrological, geomechanical, and geochemical processes. Comparisons between experimental and numerical simulation results will provide code developers with direction for improvements and verification of process models, build confidence in the suite of available numerical tools, and ultimately identify critical future development needs for the geothermal modeling community. Moreover, conducting thorough comparisons of models, modelling approaches, measurement approaches and measured data, via the EGS Collab project, will serve to identify techniques that are most likely to succeed at the Frontier Observatory for Research in Geothermal Energy (FORGE), the GTO’s flagship EGS research effort. As noted, outcomes from the EGS Collab project experiments will serve as benchmarks for computer code verification, but numerical simulation additional plays an essential role in designing these meso-scale experiments. This paper describes specific calculations and numerical simulation approaches conducted in support of the designs for the stimulation and circulation experiments, and their monitoring, including those for predicting seismic energies during stimulation, stimulation pressure requirements, impacts of borehole orientation on fracture development and trajectories, influence of notch shapes on hydraulic fracture initiation, and pressure limits on fluid circulation to avoid fracture growth.

Numerical Simulation, EGS Collab, EGS, Sanford Und↗

DOE OSTI2015

Materials for Advanced Ultrasupercritical Steam Turbines Task 4: Cast Superalloy Development

The Steam Turbine critical stationary structural components are high integrity Large Shell and Valve Casing heavy section Castings, containing high temperature steam under high pressures. Hence to support the development of advanced materials technology for use in an AUSC steam turbine capable of operating with steam conditions of 760°C (1400°F) and 35 Mpa (5000 psia), Casting alloy selection and evaluation of mechanical, metallurgical properties and castability with robust manufacturing methods are mandated. Alloy down select from Phase 1 based on producability criteria and creep rupture properties tested by NETL-Albany and ORNL directed the consortium to investigate cast properties of Haynes 282 and Haynes 263. The goals of Task 4 in Phase 2 are to understand a broader range of mechanical properties, the impact of manufacturing variables on those properties. Scale up the size of heats to production levels to facilitate the understanding of the impact of heat and component weight, on metallurgical and mechanical behavior. GE Power & Water Materials and Processes Engineering for the Phase 2, Task 4.0 Castings work, systematically designed and executed casting material property evaluation, multiple test programs. Starting from 15 lbs. cylinder castings to world’s first 17,000 lbs. poured weight, heavy section large steam turbine partial valve Haynes 282 super alloy casting. This has demonstrated scalability of the material for steam Turbine applications. Activities under Task 4.0, Investigated and characterized various mechanical properties of Cast Haynes 282 and Cast Nimonic 263. The development stages involved were: 1) Small Cast Evaluation: 4 inch diam. Haynes 282 and Nimonic 263 Cylinders. This provided effects of liquidus super heat range and first baseline mechanical data on cast versions of conventional vacuum re-melted and forged Ni based super alloys. 2) Step block castings of 300 lbs. and 600 lbs. Haynes 282 from 2 foundry heats were evaluated which demonstrated the importance of proper heat treat cycles for Homogenization, and Solutionizing parameters selection and implementation. 3) Step blocks casting of Nimonic 263: Carried out casting solidification simulation analysis, NDT inspection methods evaluation, detailed test matrix for Chemical, Tensile, LCF, stress rupture, CVN impact, hardness and J1C Fracture toughness section sensitivity data and were reported. 4) Centrifugal Casting of Haynes 282, weighing 1400 lbs. with hybrid mold (half Graphite and half Chromite sand) mold assembly was cast using compressor casing production tooling. This test provided Mold cooling rates influence on centrifugally cast microstructure and mechanical properties. Graphite mold section out performs sand mold across all temperatures for 0.2% YS; %Elongation, %RA, UTS at 1400°F. Both Stress-LMP and conditional Fracture toughness plots data were in the scatter band of the wrought alloy. 5) Fundamental Studies on Cooling rates and SDAS test program. Evaluated the influence of 6 mold materials Silica, Chromite, Alumina, Silica with Indirect Chills, Zircon and Graphite on casting solidification cooling rates. Actual Casting cooling rates through Liquidus to Solidus phase transition were measured with 3 different locations based thermocouples placed in each mold. Compared with solidification simulation cooling rates and measurement of SDAS, microstructure features were reported. The test results provided engineered casting potential methods, applicable for heavy section Haynes 282 castings for optimal properties, with foundry process methods and tools. 6) Large casting of Haynes 282 Drawings and Engineering FEM models and supplemental requirements with applicable specifications were provided to suppliers for the steam turbine proto type feature valve casing casting. Molding, melting and casting pouring completed per approved Manufacturing Process Plan during 2014 Q4. The partial valve casing was successfully cast after casting methods were validated with solidification simulation analysis and the casting met NDT inspection and acceptance criteria. Heat treated and sectioned to extract trepan samples at different locations comparing with cast on coupons test data. Material properties requisite for design, such as tensile, creep/rupture, LCF, Fracture Toughness, Charpy V-notch chemical analysis testing were carried out. The test results will be presented in the final report. The typical Haynes 282 large size Steam Turbine production casting from Order to Delivery foundry schedule with the activity break up is shown in Figures 107 and 108. • From Purchase Order placement to Casting pouring ~ 26 weeks. 1. Sales and commercial review 3 2. Engineering Drawings/models review 4 3. Pattern and core box manufacturing 6 4. Casting process engineering review 4 5. FEM and solidification simulation analysis 4 6. Gating & Feeder Attachments, Ceramic tiling 2 7. Molding and coremaking production scheduling 6 8. Melting planning and schedule 3 9. Pouring, cooling and shake out 2 • From Pouring to casting Delivery ~ 29 weeks 10. Shot blast and riser cutting, gates removal 3 11. Homogenizing , solutionizing HT furnace prep 4 12. Grinding, Fettling 2 13. Aging HT Cycle, cooling 2 14. VT and LPT NDT inspections 2 15. Radiographic inspection 4 16. Mechanical testing, Chemical analysis test certs 4 17. Casting weld repair upgrades and Aging PWHT 4 18. NDT after weld repairs and casting upgrades 3 19. Casting Final Inspection and test certifications 3 20. Package and delivery 2 Hence the Total Lead time from P.O to Casting delivery is approximately 55 weeks. The Task 4.2 and Task 4.3 activities and reporting completed.

Thangirala, Mani↗

DOE OSTI2015

Modification of the Local Cubic Law of fracture flow for weak inertia, tortuosity, and roughness

The classical Local Cubic Law (LCL) generally overestimates flow through real fractures. We thus developed and tested a modified LCL (MLCL) which takes into account local tortuosity and roughness, and works across a low range of local Reynolds Numbers. The MLCL is based on (1) modifying the aperture field by orienting it with the flow direction and (2) correcting for local roughness changes associated with local flow expansion/contraction. In order to test the MLCL, we compared it with direct numerical simulations with the Navier-Stokes equations using real and synthetic three-dimensional rough-walled fractures, previous corrected forms of the LCL, and experimental flow tests. The MLCL performed well and the effective errors (δ) in volumetric flow rate range from -6.7% to 13.4% with an arithmetic mean of |δ| (<|δ|>) equal to 3.7%. The MLCL is more accurate than previous modifications of the LCL. We also investigated the error associated with applying the Cubic Law (CL) while utilizing modified aperture field. The δ from the CL ranges from -14.2% to 11.2%, with a slightly higher <|δ|> = 6.1% than the MLCL. The CL with the modified aperture field considering local tortuosity and roughness may also be sufficient for predicting the hydraulic properties of rough fractures.

58 GEOSCIENCES↗

DOE OSTI2026

Integrated Simulation of Weld Residual Stress Evolution and Crack Propagation Using XFEM

Nuclear power plant components operate in environments that promote multiple degradation mecha- nisms, several of which involve crack initiation and growth. An ongoing effort in the U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program is developing a general capability within the Multiphysics Object Oriented Simulation Environment (MOOSE) framework for simulating three-dimensional crack growth under a range of driving conditions, including fatigue, stress corrosion cracking (SCC), brittle fracture, and stress-relaxation cracking. This report demonstrates an end-to-end workflow that uses this capability to model weld-residual-stress-driven SCC in the J-groove weld of a pressurized-water reactor control rod drive mechanism penetration in the vessel head. The workflow consists of a thermomechanical welding simulation with temperature-dependent plasticity, followed by cooldown to ambient conditions, and a restart of the simulation using the MOOSE extended finite element method (XFEM) module to propagate a three-dimensional crack through the residual stress field. New welding capabilities were developed to properly initialize newly activated elements in the weld region, and robustness improvements were made to the mesh-based algorithm for defining cutting planes in the 3D XFEM algorithm, allowing it to handle complex crack fronts and stress fields. Together these advances allowed the simulated SCC crack to grow from an initial elliptical flaw in the weld, across the weld, through the tube wall, and almost to the triple point (where the weld, tube, and reactor pressure vessel head intersect) over roughly 36 years of simulated service. These results demonstrate a workflow that can be extended to fully three-dimensional welding simulations and more complex crack interaction problems.

42 - ENGINEERING↗

DOE OSTI2015

A computational study of an atomizing liquid sheet

Linear instability predictions of liquid sheets injected into a gas medium are well established in the literature. These analyses are often used in Lagrangian-Eulerian spray simulations, a prominent simulation method, to model the dynamics occurring in the near-nozzle region. In the present work, these instability predictions are re-examined by first generalizing the treatment of interfacial conditions and related assumptions with a two-phase Orr-Sommerfeld (OS) system, and second, by employing highly resolved-Volume-of-Fluid (VoF) simulations. After presenting some validation exercises for both the VoF and OS solvers, the OS predictions are compared to earlier studies from the literature leading to reasonable agreement in the limit as the boundary layer thickness tends to zero. Results from VoF simulations of liquid sheet injection are used to characterize the range of scales of the liquid structures immediately before atomization. The mean value in this range is found to be approximately two to three orders of magnitude larger than the corresponding predictions from previous studies. A two-phase mixing layer under the same physical conditions is used to examine this disparity, revealing that within the linear regime, relatively good agreement exists between the VoF and OS predicted instability mechanisms. However, the most unstable mode in the linear regime is too small to cause a fracture or atomization of the liquid sheet and hence cannot be directly responsible for the atomization. The generation of a much larger mode, which emerges well beyond the linear regime, is the one causing breakup.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRSDate not supplied

Simulations of Yarn Micro-Mechanics of Woven Heat Shield Materials

Carbon and phenolic fibers are commonly used in ablative thermal protection materials, such as 3-dimensional Mid-Density Carbon Phenolic (3MDCP), a 3D-woven composite comprised of mixed-fiber yarn bundles. Predicting the micro-mechanical response and fracture of twisted yarns composed of brittle and ductile fibers requires a modeling approach that captures per-fiber yielding, fiber fracture, and inter-fiber friction and contact. This work presents an extended bonded particle model (BPM) for discrete element method (DEM) simulation of fiber and yarn mechanics, implemented in LAMMPS. The model builds on the incremental bond formulation of Guo et al. and introduces a piecewise elasto-plastic constitutive law for axial extension, enabling representation of fibers that yield before failure. 3MDCP yarns were constructed using measured fiber radius distributions and helical twist geometry. Tensile simulations of single-ply 3MDCP yarns show good agreement with vender stress–strain results. Fiber breakage models also show details on yarn breakage propagration, centered radially in the yarn. Yarn breakage of multi-ply 3MDCP also matched experimental observations in per-ply breakage; however, predicted yarn breakage strength were found higher than experimental observations.

Discrete Element Method↗

DOE OSTI2026

Fracture Analysis of Cohesive Zone Models for Modeling Residual Stress Induced Delamination in Composite Structures

A fracture study of coupon-scale composite cylinders with embedded defects was conducted with an objective to assess and validate a modeling approach using two available cohesive material models. The study included experimental and simulation evaluations of initiation of crack growth and progression. Interrupted thermal experiments used acoustic emissions monitoring to identify the onset of crack progression during each cooling interval and ultrasonic scanning provided images of defect growth. Verification, validation, and uncertainty quantification (VVUQ) processes were performed in the assessment of the simulation predicted temperature at which crack propagation begins (quantity of interest). The Sobol sensitivity analysis identified the hoop direction elastic modulus in the carbon fiber reinforced polymer (CFRP) plies as the most influential parameter for simulations using both cohesive models, accounting for at least 70% of the variation in the temperature at crack propagation. The UQ temperature range for the Tvergaard-Hutchinson model was higher (more conservative) than the experimental acoustic measurement indicators of crack progression, while the temperature range for the Thouless-Parmigiani model enveloped the experimental data points for the primary defect size of 0.75 x 1 in. The simulations could not capture the stable crack growth indicated in the experiments. This is likely due to the models’ inability to represent anisotropic fracture toughness attributed to the structure of the orthotropic fiber weave in a woven composite laminate.

42 ENGINEERING↗

DOE OSTI2014

Gas Flow Tightly Coupled to Elastoplastic Geomechanics for Tight- and Shale-Gas Reservoirs: Material Failure and Enhanced Permeability

We investigate coupled flow and geomechanics in gas production from extremely low permeability reservoirs such as tight and shale gas reservoirs, using dynamic porosity and permeability during numerical simulation. In particular, we take the intrinsic permeability as a step function of the status of material failure, and the permeability is updated every time step. We consider gas reservoirs with the vertical and horizontal primary fractures, employing the single and dynamic double porosity (dual continuum) models. We modify the multiple porosity constitutive relations for modeling the double porous continua for flow and geomechanics. The numerical results indicate that production of gas causes redistribution of the effective stress fields, increasing the effective shear stress and resulting in plasticity. Shear failure occurs not only near the fracture tips but also away from the primary fractures, which indicates generation of secondary fractures. These secondary fractures increase the permeability significantly, and change the flow pattern, which in turn causes a change in distribution of geomechanical variables. From various numerical tests, we find that shear failure is enhanced by a large pressure drop at the production well, high Biot's coefficient, low frictional and dilation angles. Smaller spacing between the horizontal wells also contributes to faster secondary fracturing. When the dynamic double porosity model is used, we observe a faster evolution of the enhanced permeability areas than that obtained from the single porosity model, mainly due to a higher permeability of the fractures in the double porosity model. These complicated physics for stress sensitive reservoirs cannot properly be captured by the uncoupled or flow-only simulation, and thus tightly coupled flow and geomechanical models are highly recommended to accurately describe the reservoir behavior during gas production in tight and shale gas reservoirs and to smartly design production scenarios.

02 PETROLEUM↗

DOE OSTI2018

Cryogenic Fracturing of Wellbores Under True Triaxial-Confining Stresses: Experimental Investigation

A laboratory study of cryogenic fracturing was performed to test its ability to improve oil/gas recovery from low-permeability reservoirs. Our aim is to develop well-stimulation technologies using cryogenic fluids [e.g., liquid nitrogen (LN)] to increase permeability in a large reservoir volume surrounding wells. The new technology has the potential to reduce formation damage caused by current stimulation methods and minimize or eliminate water usage. The concept of cryogenic fracturing is that a sharp thermal gradient (thermal shock) created at the surfaces of formation rocks by applying cryogenic fluid can cause strong local tensile stress and start fractures. We created a laboratory system for cryogenic fracturing under true-triaxial loading, with LN-delivery/control and -measurement systems. The loading system simulates confining stresses by independently loading each axis up to approximately 5,000 psi on 888-in. cubes. Temperature in boreholes and at block surfaces and fluid pressure in boreholes were continuously monitored. Acoustic and pressure-decay measurements were obtained before and at various stages of stimulations. Cubic blocks (8 88-in.) of Niobrara shale, concrete, and sandstones were tested, and stress levels and anisotropies varied. Three schemes were considered: Gas fracturing without cryo-stimulation, gas fracturing after low-pressure cryogen flow-through, and gas fracturing after high-pressure cryogen flow-through. Findings from pressure-decay tests show that LN stimulation clearly increases permeability, and repeated stimulations further increase the permeability. Acoustic velocities and amplitudes decreased significantly after cryo-stimulation, indicating fracture creation. In the gas fracturing without the stimulation, breakdown (complete fracturing) occurs suddenly without any initial leaking, and major fracture planes form along the plane containing principal-stress and intermediate-stress directions, as expected theoretically. However, in the gas fracturing after cryogenic stimulations, breakdown occurred gradually and with massive leaking because of thermal fractures created during stimulation. In addition, the major fracture direction does not necessarily follow the plane containing the principal-stress direction, especially at low confining-stress levels. In tests, we observed that cryogenic stimulation seems to disrupt the internal stress field. The increase in borehole temperature after stimulation affects the permeability of the specimen. When a stimulated specimen is still cold, it maintains high permeability because fractures remain open and local thermal tension is maintained near the borehole. When the rock warms back, fractures close and permeability decreases. In these tests, we have not used proppants. Overall, fractures are clearly generated by low- and high-pressure thermal shocks. The added pressure of the high-pressure thermal shocks helps to further propagate cryogenic fractures generated by thermal shock. Breakdown pressure is significantly lowered by LN stimulation, with observed breakdown-pressure reductions up to approximately 40%.

42 ENGINEERING↗

NASA NTRS2002

Analysis of Composite Skin-Stiffener Debond Specimens Using Volume Elements and a Shell/3D Modeling Technique

The debonding of a skin/stringer specimen subjected to tension was studied using three-dimensional volume element modeling and computational fracture mechanics. Mixed mode strain energy release rates were calculated from finite element results using the virtual crack closure technique. The simulations revealed an increase in total energy release rate in the immediate vicinity of the free edges of the specimen. Correlation of the computed mixed-mode strain energy release rates along the delamination front contour with a two-dimensional mixed-mode interlaminar fracture criterion suggested that in spite of peak total energy release rates at the free edge the delamination would not advance at the edges first. The qualitative prediction of the shape of the delamination front was confirmed by X-ray photographs of a specimen taken during testing. The good correlation between prediction based on analysis and experiment demonstrated the efficiency of a mixed-mode failure analysis for the investigation of skin/stiffener separation due to delamination in the adherents. The application of a shell/3D modeling technique for the simulation of skin/stringer debond in a specimen subjected to three-point bending is also demonstrated. The global structure was modeled with shell elements. A local three-dimensional model, extending to about three specimen thicknesses on either side of the delamination front was used to capture the details of the damaged section. Computed total strain energy release rates and mixed-mode ratios obtained from shell/3D simulations were in good agreement with results obtained from full solid models. The good correlations of the results demonstrated the effectiveness of the shell/3D modeling technique for the investigation of skin/stiffener separation due to delamination in the adherents.

Krueger, Ronald↗

NASA NTRSDate not supplied

Simulations of Yarn Micro-Mechanics of Woven Heat Shield Materials (3MDCP)

Woven↗

DOE OSTI2019

Plastic flow anisotropy drives shear fracture

Abstract Fracture of initially crack-free bodies often occurs due to plastic instabilities known as shear bands. Previous computer simulations advanced a myriad of mechanisms to rationalize shear banding. However, they were restricted to planar geometries. We investigate the relevance of anisotropic plasticity by picking an axisymmetric tensile test rig, in which shear localization is rarely observed. The three-dimensional finite-element simulations of shear banding in this type of specimens are the first of their kind. The micromechanical modeling covers a range of competing mechanisms believed to be responsible for such failure. We show that anisotropic plasticity can effectively trigger shear bands thereby causing failure of ductile solids. Our results enable shear fracture to be rationalized in ductile rocks and mitigated against in designing advanced materials.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Mapping the structural–mechanical landscape of amorphous carbon with ReaxFF molecular dynamics

We use ReaxFF molecular dynamics (MD) to investigate the relationship between structural and mechanical properties in bulk and nanostructured amorphous carbon (a-C). The liquid-quench MD method is used to generate isotropic bulk samples with mass densities ranging from 0.96 to 3.29 g/cm3. Structural analysis identifies two types of structures with distinct short- and medium-range order: lower-density sp2-dominated a-C, which is characterized by a bimodal ring-size distribution, and higher-density sp3-dominated tetrahedral amorphous carbon (ta-C), exhibiting a unimodal ring-size distribution. Stress–strain MD simulations and analysis reveal how an atomistic structure impacts elastic properties and post-yield atomic rearrangements. All stretched structures demonstrate elastic isotropy and plasticity driven by a ring-size expansion mechanism reflected in changes in ring statistics. The plastic region is substantially larger in ta-C than in a-C due to the post-yield shift from sp3 to sp2 C dominant bonding. In both a-C and ta-C, ultimate failure occurs when a reactive crack, traversed by long sp chains, forms and propagates predominantly perpendicular to the direction of the applied strain. Oxygen infiltration into the fractured region significantly reduces stress resistance, primarily through the early rupture of long sp chains. MD simulations and analysis are extended to a-C slabs, a-C nanotubes, and partially a-C nanotubes. The latter nanostructure highlights the differences between the elastically isotropic a-C walls, which develop circumferential cracking, and the crystalline walls, which tear along crystallographic directions. These results provide a strong foundation for further computational characterization of a-C materials.

Dernov, A. (ORCID:0009000004220973)↗

DOE OSTI2013

Simulation of Enhanced Geothermal Systems: A Benchmarking and Code Intercomparison Study

Numerical simulation codes have become critical tools for understanding complex geologic processes, as applied to technology assessment, system design, monitoring, and operational guidance. Recently the need for quantitatively evaluating coupled Thermodynamic, Hydrologic, geoMechanical, and geoChemical (THMC) processes has grown, driven by new applications such as geologic sequestration of greenhouse gases and development of unconventional energy sources. Here we focus on Enhanced Geothermal Systems (EGS), which are man-made geothermal reservoirs created where hot rock exists but there is insufficient natural permeability and/or pore fluids to allow efficient energy extraction. In an EGS, carefully controlled subsurface fluid injection is performed to enhance the permeability of pre-existing fractures, which facilitates fluid circulation and heat transport. EGS technologies are relatively new, and pose significant simulation challenges. To become a trusted analytical tool for EGS, numerical simulation codes must be tested to demonstrate that they adequately represent the coupled THMC processes of concern. This presentation describes the approach and status of a benchmarking and code intercomparison effort currently underway, supported by the U. S. Department of Energy’s Geothermal Technologies Program. This study is being closely coordinated with a parallel international effort sponsored by the International Partnership for Geothermal Technology (IPGT). We have defined an extensive suite of benchmark problems, test cases, and challenge problems, ranging in complexity and difficulty, and a number of modeling teams are applying various simulation tools to these problems. The descriptions of the problems and modeling results are being compiled using the Velo framework, a scientific workflow and data management environment accessible through a simple web-based interface.

benchmark↗

DOE OSTI2025

Experimental Validation of a Module Cell Cracking Model

The What's Cracking app can predict how changes in crystalline silicon photovoltaic (PV) module materials, design, and mounting affect its susceptibility for cell fracture under uniform loading. This work has experimentally validated the app. A set of commercial crystalline silicon PV modules was obtained for this study. The modules were uniformly loaded at three different mounting points, and their subsequent cell fractures were recorded. A large sample size allowed for the development of an experimental statistical model for cell fracture. Here, the comparison of the experiment to predictions from the app is in excellent agreement. Both experimental and modeling results also elucidate how moving the module mounting points toward the center of the module increases the probability of cell fracture.

14 SOLAR ENERGY↗