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Description
Hydrogen embrittlement (HE) is a phenomenon that affects both the physical and chemical properties of several intrinsically ductile metals. Consequently, understanding the mechanisms behind HE has been of particular interest in both experimental and modeling research. Discrepancies between experimental observations and modeling results have led to various proposals for HE mechanisms. Therefore, to gain insights into HE mechanisms in iron, this dissertation aims to investigate several key issues involving HE such as: a) the incipient crack tip events; b) the cohesive strength of grain boundaries (GBs); c) the dislocation-GB interactions and d) the dislocation mobility.
The crack tip, which presents a preferential trap site for hydrogen segregation, was examined using atomistic methods and the continuum based Rice-Thompson criterion as sufficient concentration of hydrogen can alter the crack tip deformation mechanism. Results suggest that there is a plausible co-existence of the adsorption induced dislocation emission and hydrogen enhanced decohesion mechanisms. In the case of GB-hydrogen interaction, we observed that the segregation of hydrogen along the interface leads to a reduction in cohesive strength resulting in intergranular failure. A methodology was further developed to quantify the role of the GB structure on this behavior.
GBs play a fundamental role in determining the strengthening mechanisms acting as an impediment to the dislocation motion; however, the presence of an unsurmountable barrier for a dislocation can generate slip localization that could further lead to intergranular crack initiation. It was found that the presence of hydrogen increases the strain energy stored within the GB which could lead to a transition in failure mode. Finally, in the case of body centered cubic metals, understanding the complex screw dislocation motion is critical to the development of an accurate continuum description of the plastic behavior. Further, the presence of hydrogen has been shown to drastically alter the plastic deformation, but the precise role of hydrogen is still unclear. Thus, the role of hydrogen on the dislocation mobility was examined using density functional theory and atomistic simulations. Overall, this dissertation provides a novel atomic-scale understanding of the HE mechanism and development of multiscale tools for future endeavors.
The crack tip, which presents a preferential trap site for hydrogen segregation, was examined using atomistic methods and the continuum based Rice-Thompson criterion as sufficient concentration of hydrogen can alter the crack tip deformation mechanism. Results suggest that there is a plausible co-existence of the adsorption induced dislocation emission and hydrogen enhanced decohesion mechanisms. In the case of GB-hydrogen interaction, we observed that the segregation of hydrogen along the interface leads to a reduction in cohesive strength resulting in intergranular failure. A methodology was further developed to quantify the role of the GB structure on this behavior.
GBs play a fundamental role in determining the strengthening mechanisms acting as an impediment to the dislocation motion; however, the presence of an unsurmountable barrier for a dislocation can generate slip localization that could further lead to intergranular crack initiation. It was found that the presence of hydrogen increases the strain energy stored within the GB which could lead to a transition in failure mode. Finally, in the case of body centered cubic metals, understanding the complex screw dislocation motion is critical to the development of an accurate continuum description of the plastic behavior. Further, the presence of hydrogen has been shown to drastically alter the plastic deformation, but the precise role of hydrogen is still unclear. Thus, the role of hydrogen on the dislocation mobility was examined using density functional theory and atomistic simulations. Overall, this dissertation provides a novel atomic-scale understanding of the HE mechanism and development of multiscale tools for future endeavors.
ContributorsAdlakha, Ilaksh (Author) / Solanki, Kiran (Thesis advisor) / Mignolet, Marc (Committee member) / Chawla, Nikhilesh (Committee member) / Jiang, Hanqing (Committee member) / Liu, Yongming (Committee member) / Arizona State University (Publisher)
Created2015
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