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Description
The relationships between the properties of materials and their microstructures have been a central topic in materials science. The microstructure-property mapping and numerical failure prediction are critical for integrated computational material engineering (ICME). However, the bottleneck of ICME is the lack of a clear understanding of the failure mechanism as well as an efficient computational framework. To resolve these issues, research is performed on developing novel physics-based and data-driven numerical methods to reveal the failure mechanism of materials in microstructure-sensitive applications.
First, to explore the damage mechanism of microstructure-sensitive materials in general loading cases, a nonlocal lattice particle model (LPM) is adopted because of its intrinsic ability to handle the discontinuity. However, the original form of LPM is unsuitable for simulating nonlinear behavior involving tensor calculation. Therefore, a damage-augmented LPM (DLPM) is proposed by introducing the concept of interchangeability and bond/particle-based damage criteria. The proposed DLPM successfully handles the damage accumulation behavior in general material systems under static and fatigue loading cases.
Then, the study is focused on developing an efficient physics-based data-driven computational framework. A data-driven model is proposed to improve the efficiency of a finite element analysis neural network (FEA-Net). The proposed model, i.e., MFEA-Net, aims to learn a more powerful smoother in a multigrid context. The learned smoothers have good generalization properties, and the resulted MFEA-Net has linear computational complexity. The framework has been applied to efficiently predict the thermal and elastic behavior of composites with various microstructural fields. Finally, the fatigue behavior of additively manufactured (AM) Ti64 alloy is analyzed both experimentally and numerically. The fatigue experiments show the fatigue life is related with the contour process parameters, which can result in different pore defects, surface roughness, and grain structures. The fractography and grain structures are closely observed using scanning electron microscope. The sample geometry and defect/crack morphology are characterized through micro computed tomography (CT). After processing the pixel-level CT data, the fatigue crack initiation and growth behavior are numerically simulated using MFEA-Net and DLPM. The experiments and simulation results provided valuable insights in fatigue mechanism of AM Ti64 alloy.
ContributorsMeng, Changyu (Author) / Liu, Yongming (Thesis advisor) / Hoover, Christian (Committee member) / Li, Lin (Committee member) / Peralta, Pedro (Committee member) / Wang, Liping (Committee member) / Arizona State University (Publisher)
Created2023
Description
This thesis presents a study of the microstructure and mechanical properties of Yttrium-Zinc (YZn) thin films. Rare-earth intermetallic compounds have gained significant attention in recent years due to their unique structural and mechanical properties, making them suitable for various applications. However, studies on the Y-Zn system are scarce and there are very few published reports on YZn thin films. The main objective of this study is to investigate the microstructure and mechanical properties of YZn thin films using various experimental techniques.In this study, YZn films of various thicknesses were synthesized via magnetron co-sputtering: 200 nm, 500 nm, 1 µm, 2 µm and 11.5 µm. Then these samples were annealed at 250°C, 300°C, 350°C and 400°C to investigate their microstructural evolution and mechanical properties. X-ray diffraction (XRD) and scanning electron microscopy (SEM) based techniques have been used to analyze the microstructure and chemical composition of these compounds. The mechanical properties such as hardness and elastic modulus have been measured using nanoindentation.
The results show that the microstructure of YZn thin films is dependent on the annealing conditions. The microstructure of samples deposited at room temperature and those annealed at 250°C and 300°C were found to be amorphous except for the 200 nm YZn film. Annealing at higher temperatures leads to crystallization of the films. Moreover, the results demonstrate that YZn intermetallic thin films have high hardness, which varies with the film thickness and annealing treatment.
This work represents an initial effort to understand the microstructural evolution and mechanical properties of YZn thin films as a function of film thickness and annealing temperatures. The results of this study can be used to guide the design and development of YZn thin films with tailored microstructures and mechanical properties for various applications.
ContributorsAkkarakaduppil, Riju Philip James (Author) / Rajagopalan, Jagannathan (Thesis advisor, Committee member) / Peralta, Pedro (Committee member) / Solanki, Kiran (Committee member) / Arizona State University (Publisher)
Created2023
Description
The design of energy absorbing structures is driven by application specific requirements like the amount of energy to be absorbed, maximum transmitted stress that is permissible, stroke length, and available enclosing space. Cellular structures like foams are commonly leveraged in nature for energy absorption and have also found use in engineering applications. With the possibility of manufacturing complex cellular shapes using additive manufacturing technologies, there is an opportunity to explore new topologies that improve energy absorption performance. This thesis aims to systematically understand the relationships between four key elements: (i) unit cell topology, (ii) material composition, (iii) relative density, and (iv) fields; and energy absorption behavior, and then leverage this understanding to develop, implement and validate a methodology to design the ideal cellular structure energy absorber. After a review of the literature in the domain of additively manufactured cellular materials for energy absorption, results from quasi-static compression of six cellular structures (hexagonal honeycomb, auxetic and Voronoi lattice, and diamond, Gyroid, and Schwarz-P) manufactured out of AlSi10Mg and Nylon-12. These cellular structures were compared to each other in the context of four design-relevant metrics to understand the influence of cell design on the deformation and failure behavior. Three new and revised metrics for energy absorption were proposed to enable more meaningful comparisons and subsequent design selection. Triply Periodic Minimal Surface (TPMS) structures were found to have the most promising overall performance and formed the basis for the numerical investigation of the effect of fields on the energy absorption performance of TPMS structures. A continuum shell-based methodology was developed to analyze the large deformation behavior of field-driven variable thickness TPMS structures and validated against experimental data. A range of analytical and stochastic fields were then evaluated that modified the TPMS structure, some of which were found to be effective in enhancing energy absorption behavior in the structures while retaining the same relative density. Combining findings from studies on the role of cell geometry, composition, relative density, and fields, this thesis concludes with the development of a design framework that can enable the formulation of cellular material energy absorbers with idealized behavior.
ContributorsShinde, Mandar (Author) / Bhate, Dhruv (Thesis advisor) / Peralta, Pedro (Committee member) / Liu, Yongming (Committee member) / Jiao, Yang (Committee member) / Kwon, Beomjin (Committee member) / Arizona State University (Publisher)
Created2023
Description
Aromatic polymers, with benzene-like rings in their main chains, include materials such as polyurea, an amorphous elastomer capable of dissipating large amounts of energy under dynamic loading, which makes it a promising coating for defensive systems. Although computational research exists that investigates the atomic-level response of polyurea and other amorphous aromatic polymers to extreme conditions, there is little experimental work to validate these models 1) at the atomic-scale and 2) under high pressures characteristic of extreme dynamic loading. Understanding structure-property relationships at the atomic-level is important for polymers, considering many of them undergo pressure and temperature-induced structural transformations, which must be understood to formulate accurate predictive models. This work aims to gain a deeper understanding of the high-pressure structural response of aromatic polymers at the atomic-level, with emphasis into the mechanisms associated with high-pressure transformations. Hence, atomic-level structural data at high pressures was obtained in situ via multiangle energy dispersive X-ray diffraction (EDXD) experiments at the Advanced Photon Source (APS) for polyurea and another amorphous aromatic polymer, polysulfone, chosen as a reference due to its relatively simple structure. Pressures up to 6 GPa were applied using a Paris Edinburgh (PE) hydraulic press at room temperature. Select polyurea samples were also heated to 277 °C at 6 GPa. The resulting structure factors and pair distribution functions, along with molecular dynamics simulations of polyurea provided by collaborators, suggest that the structures of both polymers are stable up to 6 GPa, aside from reductions in free-volume between polymer backbones. As higher pressures (≲ 32 GPa) were applied using diamond anvils in combination with the PE press, indications of structural transformations were observed in both polymers that appear similar in nature to the sp2-sp3 hybridization in compressed carbon. The transformation occurs gradually up to at least ~ 26 GPa in PSF, while it does not progress past ~ 15 GPa in polyurea. The changes are largely reversible, especially in polysulfone, consistent with pressure-driven, reversible graphite-diamond transformations in the absence of applied temperature. These results constitute some of the first in situ observations of the mechanisms that drive pressure-induced structural transformations in aromatic polymers.
ContributorsEastmond, Tyler (Author) / Peralta, Pedro (Thesis advisor) / Hoover, Christian (Committee member) / Hrubiak, Rostislav (Committee member) / Mignolet, Marc (Committee member) / Oswald, Jay (Committee member) / Arizona State University (Publisher)
Created2022
Description
Shock loading produces a compressive stress pulse with steep gradients in density, temperature, and pressure that are also often modeled as discontinuities. When a material is subject to these dynamic (shock) loading conditions, fracture and deformation patterns due to spall damage can arise. Spallation is a dynamic material failure that is caused by the nucleation, growth, and coalescence of voids, with possible ejection of the surface of the material. Intrinsic defects, such as grain boundaries are the preferred initiation sites of spall damage in high purity materials. The focus of this research is to study the phenomena that cause void nucleation and growth at a particular grain boundary (GB), chosen to maximize spall damage localization.
Bicrystal samples were shock loaded using flyer-plates via light gas gun and direct laser ablation. Stress, pulse duration, and crystal orientation along the shock direction were varied for a fixed boundary misorientation to determine thresholds for void nucleation and coalescence as functions of these parameters. Pressures for gas gun experiments ranged from 2 to 5 GPa, while pressures for laser ablation experiments varied from 17 to 25 GPa. Samples were soft recovered to perform damage characterization using electron backscattering diffraction (EBSD) and Scanning Electron Microscopy (SEM). Results showed a 14% difference in the thresholds for void nucleation and coalescence between samples with different orientations along the shock direction, which were affected by pulse duration and stress level. Fractography on boundaries with strong damage localization showed many small voids, indicating they experience rapid nucleation, causing early coalescence. Composition analysis was also performed to determine the effect of impurities on damage evolution. Results showed that higher levels of impurities led to more damage. ABAQUS/Explicit models were developed to simulate flyer-plate impact and void growth with the same crystal orientations and experimental conditions. Results are able to match the damage seen in each grain of the target experimentally. The Taylor Factor mismatch at the boundary can also be observed in the model with the higher Taylor Factor grain exhibiting more damage.
Bicrystal samples were shock loaded using flyer-plates via light gas gun and direct laser ablation. Stress, pulse duration, and crystal orientation along the shock direction were varied for a fixed boundary misorientation to determine thresholds for void nucleation and coalescence as functions of these parameters. Pressures for gas gun experiments ranged from 2 to 5 GPa, while pressures for laser ablation experiments varied from 17 to 25 GPa. Samples were soft recovered to perform damage characterization using electron backscattering diffraction (EBSD) and Scanning Electron Microscopy (SEM). Results showed a 14% difference in the thresholds for void nucleation and coalescence between samples with different orientations along the shock direction, which were affected by pulse duration and stress level. Fractography on boundaries with strong damage localization showed many small voids, indicating they experience rapid nucleation, causing early coalescence. Composition analysis was also performed to determine the effect of impurities on damage evolution. Results showed that higher levels of impurities led to more damage. ABAQUS/Explicit models were developed to simulate flyer-plate impact and void growth with the same crystal orientations and experimental conditions. Results are able to match the damage seen in each grain of the target experimentally. The Taylor Factor mismatch at the boundary can also be observed in the model with the higher Taylor Factor grain exhibiting more damage.
ContributorsFortin, Elizabeth Victoria (Author) / Peralta, Pedro (Thesis advisor) / Mignolet, Marc (Committee member) / Loomis, Eric (Committee member) / Oswald, Jay (Committee member) / Solanki, Kiran (Committee member) / Arizona State University (Publisher)
Created2020
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