Theses and Dissertations
This collection includes both ASU Theses and Dissertations, submitted by graduate students, and the Barrett, Honors College theses submitted by undergraduate students.
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- Creators: Oswald, Jay
Description
Fracture phenomena have been extensively studied in the last several decades. Continuum mechanics-based approaches, such as finite element methods and extended finite element methods, are widely used for fracture simulation. One well-known issue of these approaches is the stress singularity resulted from the spatial discontinuity at the crack tip/front. The requirement of guiding criteria for various cracking behaviors, such as initiation, propagation, and branching, also poses some challenges. Comparing to the continuum based formulation, the discrete approaches, such as lattice spring method, discrete element method, and peridynamics, have certain advantages when modeling various fracture problems due to their intrinsic characteristics in modeling discontinuities.
A novel, alternative, and systematic framework based on a nonlocal lattice particle model is proposed in this study. The uniqueness of the proposed model is the inclusion of both pair-wise local and multi-body nonlocal potentials in the formulation. First, the basic ideas of the proposed framework for 2D isotropic solid are presented. Derivations for triangular and square lattice structure are discussed in detail. Both mechanical deformation and fracture process are simulated and model verification and validation are performed with existing analytical solutions and experimental observations. Following this, the extension to general 3D isotropic solids based on the proposed local and nonlocal potentials is given. Three cubic lattice structures are discussed in detail. Failure predictions using the 3D simulation are compared with experimental testing results and very good agreement is observed. Next, a lattice rotation scheme is proposed to account for the material orientation in modeling anisotropic solids. The consistency and difference compared to the classical material tangent stiffness transformation method are discussed in detail. The implicit and explicit solution methods for the proposed lattice particle model are also discussed. Finally, some conclusions and discussions based on the current study are drawn at the end.
A novel, alternative, and systematic framework based on a nonlocal lattice particle model is proposed in this study. The uniqueness of the proposed model is the inclusion of both pair-wise local and multi-body nonlocal potentials in the formulation. First, the basic ideas of the proposed framework for 2D isotropic solid are presented. Derivations for triangular and square lattice structure are discussed in detail. Both mechanical deformation and fracture process are simulated and model verification and validation are performed with existing analytical solutions and experimental observations. Following this, the extension to general 3D isotropic solids based on the proposed local and nonlocal potentials is given. Three cubic lattice structures are discussed in detail. Failure predictions using the 3D simulation are compared with experimental testing results and very good agreement is observed. Next, a lattice rotation scheme is proposed to account for the material orientation in modeling anisotropic solids. The consistency and difference compared to the classical material tangent stiffness transformation method are discussed in detail. The implicit and explicit solution methods for the proposed lattice particle model are also discussed. Finally, some conclusions and discussions based on the current study are drawn at the end.
ContributorsChen, Hailong (Author) / Liu, Yongming (Thesis advisor) / Jiao, Yang (Committee member) / Mignolet, Marc (Committee member) / Oswald, Jay (Committee member) / Solanki, Kiran (Committee member) / Arizona State University (Publisher)
Created2015
Description
Stress corrosion cracking (SCC) is a materials degradation phenomena resulting from a combination of stress and a corrosive environment. Among the alphabet soup of proposed mechanism of SCC the most important are film-rupture, film-induced cleavage and hydrogen embrittlement.
This work examines various aspects of film-induced cleavage in gold alloys for which the operation of hydrogen embrittlement processes can be strictly ruled out on thermodynamic grounds. This is so because in such alloys SCC occurs under electrochemical conditions within which water is stable to hydrogen gas evolution. The alloy system examined in this work is AgAu since the corrosion processes in this system occur by a dealloying mechanism that results in the formation of nanoporous gold. The physics behind the dealloying process as well as the resulting formation of nanoporous gold is today well understood.
Two important aspects of the film-induced cleavage mechanism are examined in this work: dynamic fracture in monolithic nanoporous gold and crack injection. In crack injection there is a finite thickness dealloyed layer formed on a AgAu alloy sample and the question of whether or not a crack that nucleates within this layer can travel for some finite distance into the un-corroded parent phase alloy is addressed. Dynamic fracture tests were performed on single edge-notched monolithic nanoporous gold samples as well as “infinite strip” sample configurations for which the stress intensity remains constant over a significant portion of the crack length. High-speed photography was used to measure the crack velocity. In the dynamic fracture experiments cracks were observed to travel at speeds as large as 270 m/s corresponding to about 68% of the Raleigh wave velocity. Crack injection experiments were performed on single crystal Ag77Au23, polycrystalline Ag72Au28 and pure gold, all of which had thin nanoporous gold layers on the surface of samples. Through-thickness fracture was seen in both the single crystal and polycrystalline samples and there was an indication of ~ 1 μm injected cracks into pure gold. These results have important implications for the operation of the film-induced cleavage mechanism and represent a first step in the development of a fundamental model of SCC.
This work examines various aspects of film-induced cleavage in gold alloys for which the operation of hydrogen embrittlement processes can be strictly ruled out on thermodynamic grounds. This is so because in such alloys SCC occurs under electrochemical conditions within which water is stable to hydrogen gas evolution. The alloy system examined in this work is AgAu since the corrosion processes in this system occur by a dealloying mechanism that results in the formation of nanoporous gold. The physics behind the dealloying process as well as the resulting formation of nanoporous gold is today well understood.
Two important aspects of the film-induced cleavage mechanism are examined in this work: dynamic fracture in monolithic nanoporous gold and crack injection. In crack injection there is a finite thickness dealloyed layer formed on a AgAu alloy sample and the question of whether or not a crack that nucleates within this layer can travel for some finite distance into the un-corroded parent phase alloy is addressed. Dynamic fracture tests were performed on single edge-notched monolithic nanoporous gold samples as well as “infinite strip” sample configurations for which the stress intensity remains constant over a significant portion of the crack length. High-speed photography was used to measure the crack velocity. In the dynamic fracture experiments cracks were observed to travel at speeds as large as 270 m/s corresponding to about 68% of the Raleigh wave velocity. Crack injection experiments were performed on single crystal Ag77Au23, polycrystalline Ag72Au28 and pure gold, all of which had thin nanoporous gold layers on the surface of samples. Through-thickness fracture was seen in both the single crystal and polycrystalline samples and there was an indication of ~ 1 μm injected cracks into pure gold. These results have important implications for the operation of the film-induced cleavage mechanism and represent a first step in the development of a fundamental model of SCC.
ContributorsChen, Xiying (Author) / Sieradzki, Karl (Thesis advisor) / Jiao, Yang (Committee member) / Oswald, Jay (Committee member) / Crozier, Peter (Committee member) / Peralta, Pedro (Committee member) / Arizona State University (Publisher)
Created2016
Description
Improved knowledge connecting the chemistry, structure, and properties of polymers is necessary to develop advanced materials in a materials-by-design approach. Molecular dynamics (MD) simulations can provide tremendous insight into how the fine details of chemistry, molecular architecture, and microstructure affect many physical properties; however, they face well-known restrictions in their applicable temporal and spatial scales. These limitations have motivated the development of computationally-efficient, coarse-grained methods to investigate how microstructural details affect thermophysical properties. In this dissertation, I summarize my research work in structure-based coarse-graining methods to establish the link between molecular-scale structure and macroscopic properties of two different polymers. Systematically coarse-grained models were developed to study the viscoelastic stress response of polyurea, a copolymer that segregates into rigid and viscous phases, at time scales characteristic of blast and impact loading. With the application of appropriate scaling parameters, the coarse-grained models can predict viscoelastic properties with a speed up of 5-6 orders of magnitude relative to the atomistic MD models. Coarse-grained models of polyethylene were also created to investigate the thermomechanical material response under shock loading. As structure-based coarse-grained methods are generally not transferable to states different from which they were calibrated at, their applicability for modeling non-equilibrium processes such as shock and impact is highly limited. To address this problem, a new model is developed that incorporates many-body interactions and is calibrated across a range of different thermodynamic states using a least square minimization scheme. The new model is validated by comparing shock Hugoniot properties with atomistic and experimental data for polyethylene. Lastly, a high fidelity coarse-grained model of polyethylene was constructed that reproduces the joint-probability distributions of structural variables such as the distributions of bond lengths and bond angles between sequential coarse-grained sites along polymer chains. This new model accurately represents the structure of both the amorphous and crystal phases of polyethylene and enabling investigation of how polymer processing such as cold-drawing and bulk crystallization affect material structure at significantly larger time and length scales than traditional molecular simulations.
ContributorsAgrawal, Vipin (Author) / Oswald, Jay (Thesis advisor) / Peralta, Pedro (Committee member) / Chamberlin, Ralph (Committee member) / Solanki, Kiran (Committee member) / Jiao, Yang (Committee member) / Arizona State University (Publisher)
Created2016
Description
The Very High Temperature Reactor (VHTR) is one of six conceptual designs proposed for Generation IV nuclear reactors. Alloy 617, a solid solution strengthened Ni-base superalloy, is currently the primary candidate material for the tubing of the Intermediate Heat Exchanger (IHX) in the VHTR design. Steady-state operation of the nuclear power plant at elevated temperatures leads to creep deformation, whereas loading transients including startup and shutdown generate fatigue. A detailed understanding of the creep-fatigue interaction in Alloy 617 is necessary before it can be considered as a material for nuclear construction in ASME Boiler and Pressure Vessel Code. Current design codes for components undergoing creep-fatigue interaction at elevated temperatures require creep-fatigue testing data covering the entire range from fatigue-dominant to creep-dominant loading. Classical strain-controlled tests, which produce stress relaxation during the hold period, show a saturation in cycle life with increasing hold periods due to the rapid stress-relaxation of Alloy 617 at high temperatures. Therefore, applying longer hold time in these tests cannot generate creep-dominated failure. In this study, uniaxial isothermal creep-fatigue tests with non-traditional loading waveforms were designed and performed at 850 and 950°C, with an objective of generating test data in the creep-dominant regime. The new loading waveforms are hybrid strain-controlled and force-controlled testing which avoid stress relaxation during the creep hold. The experimental data showed varying proportions of creep and fatigue damage, and provided evidence for the inadequacy of the widely-used time fraction rule for estimating creep damage under creep-fatigue conditions. Micro-scale damage features in failed test specimens, such as fatigue cracks and creep voids, were quantified using a Scanning Electron Microscope (SEM) to find a correlation between creep and fatigue damage. Quantitative statistical imaging analysis showed that the microstructural damage features (cracks and voids) are correlated with a new mechanical driving force parameter. The results from this image-based damage analysis were used to develop a phenomenological life-prediction methodology called the effective time fraction approach. Finally, the constitutive creep-fatigue response of the material at 950°C was modeled using a unified viscoplastic model coupled with a damage accumulation model. The simulation results were used to validate an energy-based constitutive life-prediction model, as a mechanistic model for potential component and structure level creep-fatigue analysis.
ContributorsTahir, Fraaz (Author) / Liu, Yongming (Thesis advisor) / Jiang, Hanqing (Committee member) / Rajagopalan, Jagannathan (Committee member) / Oswald, Jay (Committee member) / Jiao, Yang (Committee member) / Arizona State University (Publisher)
Created2017
Description
Intelligent engineering designs require an accurate understanding of material behavior, since any uncertainties or gaps in knowledge must be counterbalanced with heightened factors of safety, leading to overdesign. Therefore, building better structures and pushing the performance of new components requires an improved understanding of the thermomechanical response of advanced materials under service conditions. This dissertation provides fundamental investigations of several advanced materials: thermoset polymers, a common matrix material for fiber-reinforced composites and nanocomposites; aluminum alloy 7075-T6 (AA7075-T6), a high-performance aerospace material; and ceramic matrix composites (CMCs), an advanced composite for extreme-temperature applications. To understand matrix interactions with various interfaces and nanoinclusions at their fundamental scale, the properties of thermoset polymers are studied at the atomistic scale. An improved proximity-based molecular dynamics (MD) technique for modeling the crosslinking of thermoset polymers is carefully established, enabling realistic curing simulations through its ability to dynamically and probabilistically perform complex topology transformations. The proximity-based MD curing methodology is then used to explore damage initiation and the local anisotropic evolution of mechanical properties in thermoset polymers under uniaxial tension with an emphasis on changes in stiffness through a series of tensile loading, unloading, and reloading experiments. Aluminum alloys in aerospace applications often require a fatigue life of over 109 cycles, which is well over the number of cycles that can be practically tested using conventional fatigue testing equipment. In order to study these high-life regimes, a detailed ultrasonic cycle fatigue study is presented for AA7075-T6 under fully reversed tension-compression loading. The geometric sensitivity, frequency effects, size effects, surface roughness effects, and the corresponding failure mechanisms for ultrasonic fatigue across different fatigue regimes are investigated. Finally, because CMCs are utilized in extreme environments, oxidation plays an important role in their degradation. A multiphysics modeling methodology is thus developed to address the complex coupling between oxidation, mechanical stress, and oxygen diffusion in heterogeneous carbon fiber-reinforced CMC microstructures.
ContributorsSchichtel, Jacob (Author) / Chattopadhyay, Aditi (Thesis advisor) / Dai, Lenore (Committee member) / Ghoshal, Anindya (Committee member) / Huang, Huei-Ping (Committee member) / Jiao, Yang (Committee member) / Oswald, Jay (Committee member) / Arizona State University (Publisher)
Created2022
Description
Niobium is the primary material for fabricating superconducting radio-frequency (SRF) cavities. However, presence of impurities and defects degrade the superconducting behavior of niobium twofold, first by nucleating non-superconducting phases and second by increasing the residual surface resistance of cavities. In particular, niobium absorbs hydrogen during cavity fabrication and promotes precipitation of non-superconducting niobium hydride phases. Additionally, magnetic flux trapping at defects leads to a normal conducting (non-superconducting) core which increases surface resistance and negatively affects niobium performance for superconducting applications. However, undelaying mechanisms related to hydride formation and dissolution along with defect interaction with magnetic fields is still unclear. Therefore, this dissertation aims to investigate the role of defects and impurities on functional properties of niobium for SRF cavities using first-principles methods.
Here, density functional theory calculations revealed that nitrogen addition suppressed hydrogen absorption interstitially and at grain boundaries, and it also decreased the energetic stability of niobium hydride precipitates present in niobium. Further, hydrogen segregation at the screw dislocation was observed to transform the dislocation core structure and increase the barrier for screw dislocation motion. Valence charge transfer calculations displayed a strong tendency of nitrogen to accumulate charge around itself, thereby decreasing the strength of covalent bonds between niobium and hydrogen leading to a very unstable state for interstitial hydrogen and hydrides. Thus, presence of nitrogen during processing plays a critical role in controlling hydride precipitation and subsequent SRF properties.
First-principles methods were further implemented to gain a theoretical perspective about the experimental observations that lattice defects are effective at trapping magnetic flux in high-purity superconducting niobium. Full-potential linear augmented plane-wave methods were used to analyze the effects of magnetic field on the superconducting state surrounding these defects. A considerable amount of trapped flux was obtained at the dislocation core and grain boundaries which can be attributed to significantly different electronic structure of defects as compared to bulk niobium. Electron redistribution at defects enhances non-paramagnetic effects that perturb superconductivity, resulting in local conditions suitable for flux trapping. Therefore, controlling accumulation or depletion of charge at the defects could mitigate these tendencies and aid in improving superconductive behavior of niobium.
Here, density functional theory calculations revealed that nitrogen addition suppressed hydrogen absorption interstitially and at grain boundaries, and it also decreased the energetic stability of niobium hydride precipitates present in niobium. Further, hydrogen segregation at the screw dislocation was observed to transform the dislocation core structure and increase the barrier for screw dislocation motion. Valence charge transfer calculations displayed a strong tendency of nitrogen to accumulate charge around itself, thereby decreasing the strength of covalent bonds between niobium and hydrogen leading to a very unstable state for interstitial hydrogen and hydrides. Thus, presence of nitrogen during processing plays a critical role in controlling hydride precipitation and subsequent SRF properties.
First-principles methods were further implemented to gain a theoretical perspective about the experimental observations that lattice defects are effective at trapping magnetic flux in high-purity superconducting niobium. Full-potential linear augmented plane-wave methods were used to analyze the effects of magnetic field on the superconducting state surrounding these defects. A considerable amount of trapped flux was obtained at the dislocation core and grain boundaries which can be attributed to significantly different electronic structure of defects as compared to bulk niobium. Electron redistribution at defects enhances non-paramagnetic effects that perturb superconductivity, resulting in local conditions suitable for flux trapping. Therefore, controlling accumulation or depletion of charge at the defects could mitigate these tendencies and aid in improving superconductive behavior of niobium.
ContributorsGarg, Pulkit (Author) / Solanki, Kiran N (Thesis advisor) / Jiao, Yang (Committee member) / Oswald, Jay (Committee member) / Arizona State University (Publisher)
Created2019
Description
Polyurea is a highly versatile material used in coatings and armor systems to protect against extreme conditions such as ballistic impact, cavitation erosion, and blast loading. However, the relationships between microstructurally-dependent deformation mechanisms and the mechanical properties of polyurea are not yet fully understood, especially under extreme conditions. In this work, multi-scale coarse-grained models are developed to probe molecular dynamics across the wide range of time and length scales that these fundamental deformation mechanisms operate. In the first of these models, a high-resolution coarse-grained model of polyurea is developed, where similar to united-atom models, hydrogen atoms are modeled implicitly. This model was trained using a modified iterative Boltzmann inversion method that dramatically reduces the number of iterations required. Coarse-grained simulations using this model demonstrate that multiblock systems evolve to form a more interconnected hard phase, compared to the more interrupted hard phase composed of distinct ribbon-shaped domains found in diblock systems. Next, a reactive coarse-grained model is developed to simulate the influence of the difference in time scales for step-growth polymerization and phase segregation in polyurea. Analysis of the simulated cured polyurea systems reveals that more rapid reaction rates produce a smaller diameter ligaments in the gyroidal hard phase as well as increased covalent bonding connecting the hard domain ligaments as evidenced by a larger fraction of bridging segments and larger mean radius of gyration of the copolymer chains. The effect that these processing-induced structural variations have on the mechanical properties of the polymer was tested by simulating uniaxial compression, which revealed that the higher degree of hard domain connectivity leads to a 20% increase in the flow stress. A hierarchical multiresolution framework is proposed to fully link coarse-grained molecular simulations across a broader range of time scales, in which a family of coarse-grained models are developed. The models are connected using an incremental reverse–mapping scheme allowing for long time scale dynamics simulated at a highly coarsened resolution to be passed all the way to an atomistic representation.
ContributorsLiu, Minghao (Author) / Oswald, Jay (Thesis advisor) / Muhich, Christopher (Committee member) / Jiang, Hanqing (Committee member) / Peralta, Pedro (Committee member) / Jiao, Yang (Committee member) / Arizona State University (Publisher)
Created2020
Description
Extensive efforts have been devoted to understanding material failure in the last several decades. A suitable numerical method and specific failure criteria are required for failure simulation. The finite element method (FEM) is the most widely used approach for material mechanical modelling. Since FEM is based on partial differential equations, it is hard to solve problems involving spatial discontinuities, such as fracture and material interface. Due to their intrinsic characteristics of integro-differential governing equations, discontinuous approaches are more suitable for problems involving spatial discontinuities, such as lattice spring method, discrete element method, and peridynamics. A recently proposed lattice particle method is shown to have no restriction of Poisson’s ratio, which is very common in discontinuous methods. In this study, the lattice particle method is adopted to study failure problems. In addition of numerical method, failure criterion is essential for failure simulations. In this study, multiaxial fatigue failure is investigated and then applied to the adopted method. Another critical issue of failure simulation is that the simulation process is time-consuming. To reduce computational cost, the lattice particle method can be partly replaced by neural network model.First, the development of a nonlocal maximum distortion energy criterion in the framework of a Lattice Particle Model (LPM) is presented for modeling of elastoplastic materials. The basic idea is to decompose the energy of a discrete material point into dilatational and distortional components, and plastic yielding of bonds associated with this material point is assumed to occur only when the distortional component reaches a critical value. Then, two multiaxial fatigue models are proposed for random loading and biaxial tension-tension loading, respectively. Following this, fatigue cracking in homogeneous and composite materials is studied using the lattice particle method and the proposed multiaxial fatigue model. Bi-phase material fatigue crack simulation is performed. Next, an integration of an efficient deep learning model and the lattice particle method is presented to predict fracture pattern for arbitrary microstructure and loading conditions. With this integration, computational accuracy and efficiency are both considered. Finally, some conclusion and discussion based on this study are drawn.
ContributorsWei, Haoyang (Author) / Liu, Yongming (Thesis advisor) / Chattopadhyay, Aditi (Committee member) / Jiang, Hanqing (Committee member) / Jiao, Yang (Committee member) / Oswald, Jay (Committee member) / Arizona State University (Publisher)
Created2021