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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Stacking order dependent mechanical properties of graphene/MoS{sub 2} bilayer and trilayer heterostructures

Transition metal dichalcogenides (TMDC) such as molybdenum disulfide (MoS{sub 2}) are two-dimensional materials that show promise for flexible electronics and piezoelectric applications, but their weak mechanical strength is a barrier to practical use. In this work, we perform nanoindentation simulations using atomistic molecular dynamics to study the mechanical properties of heterostructures formed by combining MoS{sub 2} with graphene. We consider both bi- and tri-layer heterostructures formed with MoS{sub 2} either supported or encapsulated by graphene. Mechanical properties, such as Young's modulus, bending modulus, ultimate tensile strength, and fracture strain, are extracted from nanoindentation simulations and compared to the monolayer and homogeneous bilayer systems. We observed that the heterostructures, regardless of the stacking order, are mechanically more robust than the mono- and bi-layer MoS{sub 2}, mainly due to the mechanical reinforcement provided by the graphene layer. The magnitudes of ultimate strength and fracture strain are similar for both the bi- and tri-layer heterostructures, but substantially larger than either the mono- and bi-layer MoS{sub 2}. Our results demonstrate the potential of graphene-based heterostructures to improve the mechanical properties of TMDC materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Melt Pool and Heat Treatment Optimization for the Fabrication of High-Strength and High-Toughness Additively Manufactured 4340 Steel

Additively manufactured (AM) components offer superior design flexibility compared to their conventionally manufactured counterparts, and optimizing processing parameters is key to achieving high-quality depositions with desirable and predictable mechanical properties. This study was focused on 4340 steel fabricated using laser powder bed fusion (LPBF), and 42 laser power and scan speed combinations have been systematically investigated to determine an optimized melt pool geometry that would ensure fully-dense parts. The AM material was compared with a wrought 4340 equivalent and studied in two customized heat treated conditions, optimized for strength and toughness, respectively. The microstructures of the as-fabricated and heat treated AM and wrought materials were characterized to assess differences introduced by the layer-by-layer fabrication process and subsequent heat treatment. Tensile properties of both materials were also evaluated and demonstrate that the AM materials offer equal or superior properties compared to the wrought equivalents. Differences in fracture surface morphologies indicate the distinct failure mechanisms associated with the materials’ characteristic microstructures, and the role of inclusions in the failures was studied to elucidate these differences. Complementary to the experimental investigations, the dataset was leveraged to make recommendations for future design of experiments to optimize AM build parameters in other material systems. A statistical Monte Carlo analysis was used to predict the interpolation error produced using reduced datasets and to enable informed processing parameters selection. These findings are discussed to make recommendations for the use of AM materials for high-integrity structural applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Lateral cracks during sliding indentation on various optical materials

A series of static and sliding indentation (ie, scratching) was performed and characterized on a wide range of optical workpiece materials [single crystals of Al 2 O 3 (sapphire), SiC, Y 3 Al 5 O 12 (YAG), CaF 2 , and LiB 3 O 5 (LBO); a SiO 2 –Al 2 O 3 –P 2 O 5 –Li 2 O glass ceramic (Zerodur); and glasses of SiO 2 :TiO 2 (ULE), SiO 2 (fused silica), and P 2 O 5 –Al 2 O 3 –K 2 O–BaO (Phosphate)] at various applied loads using various indenters (Vickers, 10 µm conical, and 200 µm conical). Despite having different load dependencies, the lateral crack depth formed during sliding indentation quantitatively scales with that formed during static indentation, explaining why static indentation has been historically effective in describing various grinding parameters. Depending on the indenter geometry, the amount of residual trench damage (plastic deformation and local fracturing) during sliding indentation was often enhanced by more than an order of magnitude compared with static indentation. A simple ploughing scratch model, which considers both tangential and normal stresses (where the tangential stress is amplified by relatively small tangential contact area), explains this enhancement and other observed trends. Accounting for the high correlation between residual trench depth and volumetric fracturing, the model is extended to estimate the amount of fracture damage as a function of the material properties of the workpiece, indenter geometry, and applied load. Such a model has utility in the design of optimized grinding processes, particularly the abrasive geometry. Finally, at higher loads (>1 N), lateral cracks were often observed to preferentially propagate in the forward scratching direction, as opposed to perpendicular to the scratch as typically observed. High-speed imaging of the scratch process confirms that these cracks propagate ahead of the sliding indenter during the scratching event. Finite element stress analysis suggests the ploughing frictional forces increase the mode I tensile stresses at the leading edge of the sliding indenter explaining the direction of crack propagation of such cracks.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Enhancing overall tensile and compressive response of pure Mg using nano-TiB{sub 2} particulates

A novel attempt is made to synthesize and study the isolated effects of less than two volume fraction TiB{sub 2} nanoparticulates (60 nm) on pure magnesium. New light weight Mg–TiB{sub 2} nanocomposites with superior mechanical properties compared to pure magnesium are synthesized using disintegrated melt deposition technique followed by hot extrusion. The microstructural characterization studies revealed that the samples exhibited fairly uniform distribution of TiB{sub 2} nanoparticulates with minimal porosity and good interfacial integrity between Mg matrix and TiB{sub 2} particulates. The coefficient of thermal expansion results indicates that the addition of 0.58, 0.97, and 1.98 vol.% TiB{sub 2} nanoparticulates marginally improves the dimensional stability of pure magnesium. A significant improvement in the room temperature tensile properties of pure magnesium was observed with the addition of less than two volume fraction TiB{sub 2} nanoparticulates. The synthesized Mg 1.98 vol.% TiB{sub 2} nanocomposite revealed the best room temperature tensile properties with a significant increase in the 0.2% tensile yield strength by ∼ 54%, ultimate tensile strength by ∼ 15% and fracture strain by ∼ 79% when compared to pure Mg. The X-ray diffraction studies indicated changes in the basal plane orientation of pure Mg with the addition of nano-TiB{sub 2} particulates. A maximum tensile fracture strain of ∼ 16% is achieved with the addition of 0.97 vol.% TiB{sub 2}. The room temperature compressive properties of the nanocomposites reveal that the addition of 1.98 TiB{sub 2} increases the 0.2% compressive yield strength of Mg by ∼ 47% and ultimate compressive strength by ∼ 10% with a marginal increase in the fracture strain (∼ 11%). Reduction in tensile–compression yield asymmetry was observed for Mg 0.58 and 0.97 vol.% TiB{sub 2} nanocomposites which can be attributed to the weakening of the strong basal texture of pure Mg. - Highlights: • First attempt is made to synthesize and characterize Mg-TiB{sub 2} nanocomposites. • XRD studies indicate nano TiB{sub 2} addition modifies the basal texture of pure Mg. • Maximum tensile fracture strain of ∼ 16 % in Mg 0.97 vol.% TiB{sub 2} nanocomposite. • Hardness values of Mg-TiB{sub 2} composites indicate superior tribological properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tensile testing and fracture mechanism analysis of polyvinyl alcohol nanofibrous webs

Abstract A tensile properties testing study was conducted to understand the influence of thickness, cross‐head speed (speed of testing), gauge length (GL; specimen test length), and sample shape on important tensile properties of polyvinyl alcohol (PVA) nanofiber webs. The effects of each testing parameter on load at break, extension at break, Young's modulus, and tensile stress–strain curve of PVA nanofiber webs are analyzed. The Welch two sample t ‐tests show the significant difference among tested data. Using interaction plots, two‐way analysis of variance, and margin mean plots, the interaction effects among testing parameters have been analyzed. Of all the factors, cross‐head speed, the interaction among GL, and sample thickness (GL: Thickness) and the interaction among GL, testing speed and sample thickness (GL: Speed: Thickness) have significant influence on the tensile properties of PVA nanofiber webs. Moreover, the hypothesized model of mechanism of tensile strain–stress curve of PVA nanofiber webs has been proposed. Based on the model, the tensile strain–stress curve can be split into three stages: linear elastic, partial break up, and complete breakage. This study will provide a better understanding of tensile testing parameters' effects and their interaction effects on the tensile properties of nanowebs.

Lou, Lihua↗
DOE OSTI2020

Modeling the corrosion of steel casing and the damage of well cement in a borehole system

This work presents the effect of chloride-induced corrosion in an underground borehole system, specifically considering the steel casing and further damage to the surrounding cement. In the past four decades, oil well cement has been successfully used for underground construction. However, high concentrations of chloride ions gradually degrade the functionality and durability of well cement. Gasses and liquids can leak from deterioration caused by chloride ions, and thus motivate this study. The chemo-mechanical coupling diffusion model and a classical fracture mechanics model are applied. The model is validated with OPC concrete corrosion data from literature, and then applied to well cement using experimentally obtained material property data. The time when crack initiation, peak pressure, and complete fracture is reached in the model of the cement sheath provides a quantification of the expected service life of the borehole system.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Stress-Induced Anomalous Transport in Natural Fracture Networks

In this work we investigate the effects of geological stress on fluid flow and tracer transport in natural fracture networks. We show the emergence of non-Fickian (anomalous) transport from the interplay among fracture network geometry, aperture heterogeneity, and geological stress. In this study, we extract the fracture network geometry from the geological map of an actual rock outcrop, and we simulate the geomechanical behavior of fractured rock using a hybrid finite-discrete element method. We analyze the impact of stress on the aperture distribution, fluid flow field, and tracer transport properties. Both stress magnitude and orientation have strong effects on the fracture aperture field, which in turn affects fluid flow and tracer transport through the system. We observe that stress anisotropy may cause significant shear dilation along long, curved fractures that are preferentially oriented to the stress loading. This, in turn, induces preferential flow paths and anomalous early arrival of tracers. An increase in stress magnitude enhances aperture heterogeneity by introducing more small apertures, which exacerbates late-time tailing. This effect is stronger when there is higher heterogeneity in the initial aperture field. To honor the flow field with strong preferential flow paths, we extend the Bernoulli Continuous Time Random Walk model to incorporate dual velocity correlation length scales. The proposed upscaled transport model captures anomalous transport through stressed fracture networks and agrees quantitatively with the high-fidelity numerical simulations.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1973

Friction and wear behavior of glasses and ceramics

Adhesion, friction, and wear behavior of glasses and ionic solids are reviewed. These materials are shown to behave in a manner similar to other solids with respect to adhesion. Their friction characteristics are shown to be sensitive to environmental constituents and surface films. This sensitivity can be related to a reduction in adhesive bonding and the changes in surficial mechanical behavior associated with Rehbinder and Joffe effects. Both friction and wear properties of ionic crystalline solids are highly anisotropic. With metals in contact with ionic solids the fracture strength of the ionic solid and the shear strength in the metal and those properties that determine these will dictate which of the materials undergoes adhesive wear. The chemical activity of the metal plays an important role in the nature and strength of the adhesive interfacial bond that develops between the metal and a glass or ionic solid.

Buckley, D. H.↗
NASA NTRS1984

Deformation and fracture behavior of Ni-Mo-Al(gamma/gamma prime-alpha) in situ composite

Tensile properties of a directionally solidified (DS) eutectic alloy of the nominal composition Ni-33 Mo-5.7 Al (weight percent) have been investigated both at room temperature and elevated temperatures. The microstructure-mechanical property relationship has been studied for the alloy both in the as-DS and heat-treated conditions. Changes in the yield strength, the work hardening behavior, and the fracture morphology have been explained in terms of the microstructural changes due to the heat treatment. The yield drops observed have been attributed to the microdebonding due to the possible segregation of impurities at the fiber-matrix interface, and partly to the strain aging. The deformation mechanism has been identified to be the cutting of gamma prime particles.

Sriramamurthy, A. M.↗
DOE OSTI2020

X-ray Computed Tomography on UNESE Core: FY2020 Data Report to Support Fracture and Multiphase Fluid Flow Studies

Natural and induced fractures are potential preferential pathways for migration of radioactive gases to earths surface from underground nuclear explosions (UNEs). This report documents X-ray computed tomography (XRCT) imaging on 26 samples of rock core that was collected to support the Underground Nuclear Explosion Signatures Experiment (UNESE) program. The XRCT datasets are intended to help fill a data gap on the three-dimensional (3D) characteristics of natural and/or induced fractures at the centimeter and smaller scale, which may strongly influence multiphase fluid flow and transport properties of preferential flow paths and interaction with the matrix of the surrounding host rock. Pre- and post-UNE rock samples were carefully chosen to enable comparison of fractures as a function of lithologic and petrophysical properties, as well as distance to the past UNEs. This report serves as documentation for the data, including an introduction with the research motivation, a methods and materials section, descriptions of the XRCT datasets without post-processing, and recommendations for 3D quantification via image analysis and digital rock physics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Finite deformation cohesive polygonal finite elements for modeling pervasive fracture

In this work, we introduce a framework for modeling dynamic fracture problems using cohesive polygonal finite elements. Random polygonal meshes provide a robust, efficient method for generating an unbiased network of fracture surfaces. Further, these meshes have more facets per element than standard triangle or quadrilateral meshes, providing more possible facets per element to insert cohesive surfaces. This property of polygonal meshes is advantageous for the modeling of pervasive fracture. We use both Wachspress and maximum entropy shape functions to form a finite element basis over the polygons. Fracture surfaces are captured through dynamically inserted cohesive zone elements at facets between the polygons in the mesh. Contact is enforced through a penalty method that is applied to both closed cohesive surfaces and general interpenetration of two polygonal elements. Finally, several numerical examples are presented that illustrate the capabilities of the method and demonstrate convergence of solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Sensitivity of the strength and toughness of concrete to the properties of the interfacial transition zone

We report Civil infrastructure is made primarily of concrete structures or components and therefore understanding durability and fracture behavior of concrete is of utmost importance. Concrete contains an interfacial transition zone (ITZ), a porous region surrounding the aggregates, that is often considered to be the weakest region in the concrete. The ITZ is poorly characterized and property estimates for the ITZ differ considerably. In this simulation study, representative concrete mesostructures are produced by packing coarse aggregates with realistic geometries into a mortar matrix. A meshless numerical method, peridynamics, is utilized to simulate the mechanical response including fracture under uniaxial compression and tension. The sensitivity of the stiffness and fracture toughness of the samples to the ITZ properties is computed, showing strong relationships between the ITZ properties and the effective modulus and effective yield strength of the concrete. These results provides insight into the influence of the poorly characterized ITZ on the stiffness and strength of concrete. This work showcases the applicability of peridynamics to concrete systems, matching experimental strength and modulus values. Additionally, relationships between the ITZ’s mechanical properties and the overall concrete strength and stiffness are presented to enable future design decisions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Strategies to improve the mechanical robustness of metal halide perovskite solar cells

We report on the mechanical properties of high-efficiency perovskite solar cells (PSCs) with different chemical components by measuring the fracture energy (G c ) of films and devices. With the help of both macroscopic and microscopic techniques, we identify the locations where fracture takes place in the devices (either adhesive or cohesive failure) with various material and device structures. We propose strategies that can improve the fracture energy of PSCs based on the measured G c : the use of ozone-nucleated atomic layer deposition to improve charge transport layer robustness and the use of 2D perovskites and morphology control to improve the perovskite robustness. Our findings offer a pathway to rationally study the mechanical properties of PSCs and enable such cells to be more mechanically robust to reach commercial viability.

14 SOLAR ENERGY↗
DOE OSTI2019

The Necessity for Iteration in the Application of Numerical Simulation to EGS: Examples from the EGS Collab Test Bed 1

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 additionally plays an essential role in designing these meso-scale experiments. This paper reviews specific numerical simulations supporting the design of experiments within Test Bed 1, a volume of phyllite rock under in-situ stress conditions off the western side of the West Access Drift on the 4850 Level, near Governor's Corner. Numerical simulations were executed prior to the start of hydraulic stimulation activities within Test Bed 1 following standard practices, using best estimates of principal stress conditions, thermal conditions, and the rock petrophysical properties, including geomechanical properties. These simulations indicated notching of the borehole would promote the initiation of transverse fractures, seismic magnitudes during the hydraulic stimulation would be below 0.1 magnitude on the Richter scale, a rock thermal conductivity of 5.0 W/m K yielded agreement with kISMET borehole temperature logs, back pressure on the production borehole would increase circulation across the test bed, and the production borehole would serve to halt propagation of the hydraulic fracture to the drift. Pre-existing natural fractures, heterogeneities in the rock properties, monitoring boreholes, and overlooked mine elements have prompted a second look at numerically modeling stimulation, fluid circulation, tracer migration, and thermal breakthrough. Numerical simulation is an invaluable tool for providing insight and understanding to complex physical processes. The success of simulations, however, often depends on including all of the salient features of the system in the founding conceptual model. This paper takes a retrospective look at examples where the conceptual model and simulation was sufficient to provide accurate forecasts and those where elements were missing, necessitating rethinking of the simulation.

15 GEOTHERMAL ENERGY↗
DOE OSTI2019

Revisiting the Analytical Solutions of Heat Transport in Fractured Reservoirs Using a Generalized Multirate Memory Function

Numerous analytical solutions have been developed for modeling thermal perturbations to underground formations caused by deep-well injection of fluids. Each solution has been derived for a specific boundary value problem and a simplified flow network with one set of parallel fractures. In this paper, new generalized solutions G*( x, s ) are developed using (existing) global transfer functions G$^*_0(x,s)$ and a new memory function g*( s ), where x and s are the space and Laplace variable. The memory function represents the solutions of conductive heat exchange between fractures and matrix blocks and between fractured aquifers and unfractured aquitards. The memory function is developed to account for multirate exchange induced by different shapes, sizes, properties, and volumetric fractions of matrix blocks bounded by multiple sets of orthogonal fractures with different spacing. The global transfer functions represent the fundamental solutions to convective, convective-conductive, and convective-dispersive heat transport in fractures (or aquifers) without exchange and are available for various (1-D linear, 1-D radial, 2-D dipole, and single-well injection-withdrawal) flow fields. The new solutions with exchange are developed using $G^*(x,s) = B^*(s)G^*_0{x, s[1 + Θg^*(s)]}$, thereby greatly simplifying solution development in a novel way, where Θ and B*( s ) are a fracture-matrix scaling factor and the boundary condition function. As a result, the new solutions are applied to several example problems, showing that heat transport in fractured aquifers is significantly impacted by (1) thermal dispersion in fractures that is rarely considered, (2) multirate heat exchange with a wide range of size and anisotropy of rectangular matrix blocks, and (3) heat exchange between aquifers and aquitards.

58 GEOSCIENCES↗
NASA NTRS2016

Properties of Multifunctional Hybrid Carbon Nanotube/Carbon Fiber Polymer Matrix Composites

For aircraft primary structures, carbon fiber reinforced polymer (CFRP) composites possess many advantages over conventional aluminum alloys due to their light weight, higher strength- and stiffness-to-weight ratios, and low life-cycle maintenance costs. However, the relatively low electrical and thermal conductivities of CFRP composites fail to provide structural safety in certain operational conditions such as lightning strikes. Carbon nanotubes (CNT) offer the potential to enhance the multi-functionality of composites with improved thermal and electrical conductivity. In this study, hybrid CNT/carbon fiber (CF) polymer composites were fabricated by interleaving layers of CNT sheets with Hexcel® IM7/8852 prepreg. Resin concentrations from 1 wt% to 50 wt% were used to infuse the CNT sheets prior to composite fabrication. The interlaminar properties of the resulting hybrid composites were characterized by mode I and II fracture toughness testing. Fractographical analysis was performed to study the effect of resin concentration. In addition, multi-directional physical properties like thermal conductivity of the orthotropic hybrid polymer composite were evaluated.

Cano, Roberto J.↗
DOE OSTI2019

The Necessity for Iteration in the Application of Numerical Simulation to EGS: Examples from the EGS Collab Test Bed 1

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 additionally plays an essential role in designing these meso-scale experiments. This paper reviews specific numerical simulations supporting the design of experiments within Test Bed 1, a volume of phyllite rock under in-situ stress conditions off the western side of the West Access Drift on the 4850 Level, near Governor’s Corner. Numerical simulations were executed prior to the start of hydraulic stimulation activities within Test Bed 1 following standard practices, using best estimates of principal stress conditions, thermal conditions, and the rock petrophysical properties, including geomechanical properties. These simulations indicated notching of the borehole would promote the initiation of transverse fractures, seismic magnitudes during the hydraulic stimulation would be below 0.1 magnitude on the Richter scale, a rock thermal conductivity of 5.0 W/m K yielded agreement with kISMET borehole temperature logs, back pressure on the production borehole would increase circulation across the test bed, and the production borehole would serve to halt propagation of the hydraulic fracture to the drift. Pre-existing natural fractures, heterogeneities in the rock properties, monitoring boreholes, and overlooked mine elements have prompted a second look at numerically modeling stimulation, fluid circulation, tracer migration, and thermal breakthrough. Numerical simulation is an invaluable tool for providing insight and understanding to complex physical processes. The success of simulations, however, often depends on including all of the salient features of the system in the founding conceptual model. This paper takes a retrospective look at examples where the conceptual model and simulation was sufficient to provide accurate forecasts and those where elements were missing, necessitating rethinking of the simulation.

numerical simulation, EGS Collab, enhanced geother↗
DOE OSTI2023

A multiscale phase field fracture approach based on the non-affine microsphere model for rubber-like materials

Rubber-like materials have a broad scope of applications due to their unique properties like high stretchability and increased toughness. Hence, computational models for simulating their fracture behavior are paramount for designing them against failures. In this study, the phase field fracture approach is integrated with a multiscale polymer model for predicting the fracture behavior in elastomers. At the microscale, damaged polymer chains are modeled to be made up of a number of elastic chain segments pinned together. Using the phase field approach, the damage in the chains is represented using a continuous variable. Both the bond stretch internal energy and the entropic free energy of the chain are assumed to drive the damage, and the advantages of this assumption are expounded. A framework for utilizing the non-affine microsphere model for damaged systems is proposed here by considering the minimization of a hypothetical undamaged free energy, ultimately connecting the chain stretch to the macroscale deformation gradient. At the macroscale, a thermodynamically consistent formulation is derived in which the total dissipation is assumed to be mainly due to the rupture of molecular bonds. Using a monolithic scheme, the proposed model is numerically implemented and the resulting three-dimensional simulation predictions are compared with existing experimental data. The capability of the model to qualitatively predict the propagation of complex crack paths and quantitatively estimate the overall fracture behavior is verified. Additionally, the effect of the length scale parameter on the predicted fracture behavior is studied for an inhomogeneous system.

97 MATHEMATICS AND COMPUTING↗