Matching Items (7)
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- All Subjects: Molecular Dynamics
- All Subjects: Shock (Mechanics)
- Creators: Solanki, Kiran
- Status: Published
Description
Recently, the use of zinc oxide (ZnO) nanowires as an interphase in composite materials has been demonstrated to increase the interfacial shear strength between carbon fiber and an epoxy matrix. In this research work, the strong adhesion between ZnO and carbon fiber is investigated to elucidate the interactions at the interface that result in high interfacial strength. First, molecular dynamics (MD) simulations are performed to calculate the adhesive energy between bare carbon and ZnO. Since the carbon fiber surface has oxygen functional groups, these were modeled and MD simulations showed the preference of ketones to strongly interact with ZnO, however, this was not observed in the case of hydroxyls and carboxylic acid. It was also found that the ketone molecules ability to change orientation facilitated the interactions with the ZnO surface. Experimentally, the atomic force microscope (AFM) was used to measure the adhesive energy between ZnO and carbon through a liftoff test by employing highly oriented pyrolytic graphite (HOPG) substrate and a ZnO covered AFM tip. Oxygen functionalization of the HOPG surface shows the increase of adhesive energy. Additionally, the surface of ZnO was modified to hold a negative charge, which demonstrated an increase in the adhesive energy. This increase in adhesion resulted from increased induction forces given the relatively high polarizability of HOPG and the preservation of the charge on ZnO surface. It was found that the additional negative charge can be preserved on the ZnO surface because there is an energy barrier since carbon and ZnO form a Schottky contact. Other materials with the same ionic properties of ZnO but with higher polarizability also demonstrated good adhesion to carbon. This result substantiates that their induced interaction can be facilitated not only by the polarizability of carbon but by any of the materials at the interface. The versatility to modify the magnitude of the induced interaction between carbon and an ionic material provides a new route to create interfaces with controlled interfacial strength.
ContributorsGalan Vera, Magdian Ulises (Author) / Sodano, Henry A (Thesis advisor) / Jiang, Hanqing (Committee member) / Solanki, Kiran (Committee member) / Oswald, Jay (Committee member) / Speyer, Gil (Committee member) / Arizona State University (Publisher)
Created2013
Description
With increasing concerns of the intrinsic toxicity of lead (Pb) in electronics, a series of tin (Sn) based alloys involving silver (Ag) and copper (Cu) have been proposed as replacements for Pb-Sn solder and widely accepted by industry. However, they have a higher melting point and often exhibit poorer damage tolerance than Pb-Sn alloys. Recently, a new class of alloys with trace amount of rare-earth (RE) elements has been discovered and investigated. In previous work from Prof. Chawla's group, it has been shown that cerium (Ce)-based Pb-free solder are less prone to oxidation and Sn whiskering, and exhibit desirable attributes of microstructural refinement and enhanced ductility relative to lanthanum (La)-based Sn-3.9Ag-0.7Cu (SAC) alloy. Although the formation of RESn3 was believed to be directly responsible for the enhanced ductility in RE-containing SAC solder by allowing microscopic voids to nucleate throughout the solder volume, this cavitation-based mechanism needs to be validated experimentally and numerically. Additionally, since the previous study has exhibited the realistic feasibility of Ce-based SAC lead-free solder alloy as a replacement to conventional SAC alloys, in this study, the proposed objective focuses on the in in-depth understanding of mechanism of enhanced ductility in Ce-based SAC alloy and possible issues associated with integration of this new class of solder into electronic industry, including: (a) study of long-term thermal and mechanical stability on industrial metallization, (b) examine the role of solder volume and wetting behavior of the new solder, relative to Sn-3.9Ag-0.7Cu alloys, (c) conduct experiments of new solder alloys in the form of mechanical shock and electromigration. The research of this new class alloys will be conducted in industrially relevant conditions, and the results would serve as the first step toward integration of these new, next generation solders into the industry.
ContributorsXie, Huxiao (Author) / Chawla, Nikhilesh (Thesis advisor) / Krause, Stephen (Committee member) / Solanki, Kiran (Committee member) / Mirpuri, Kabir (Committee member) / Arizona State University (Publisher)
Created2012
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
Shock loading is a complex phenomenon that can lead to failure mechanisms such as strain localization, void nucleation and growth, and eventually spall fracture. The length scale of damage with respect to that of the surrounding microstructure has proven to be a key aspect in determining sites of failure initiation. Studying incipient stages of spall damage is of paramount importance to accurately determine initiation sites in the material microstructure where damage will nucleate and grow and to formulate continuum models that account for the variability of the damage process due to microstructural heterogeneity, which is the focus of this research. Shock loading experiments were conducted via flyer-plate impact tests for pressures of 2-6 GPa and strain rates of 105/s on copper polycrystals of varying thermomechanical processing conditions. Serial cross sectioning of recovered target disks was performed along with electron microscopy, electron backscattering diffraction (EBSD), focused ion beam (FIB) milling, and 3-D X-ray tomogrpahy (XRT) to gain 2-D and 3-D information on the spall plane and surrounding microstructure. Statistics on grain boundaries (GB) containing damage were obtained from 2-D data and GBs of misorientations 25° and 50° were found to have the highest probability to contain damage in as-received (AR), heat treated (HT), and fully recrystallized (FR) microstructures, while {111} Σ3 GBs were globally strong. The AR microstructure’s probability peak was the most pronounced indicating GB strength is the dominant factor for damage nucleation. 3-D XRT data was used to digitally render the spall planes of the AR, HT, and FR microstructures. From shape fitting the voids to ellipsoids, it was found that the AR microstructure contained greater than 55% intergranular damage, whereas the HT and FR microstructures contained predominantly transgranular and coalesced damage modes, respectively. 3-D reconstructions of large volume damage sites in shocked Cu multicrystals showed preference for damage nucleation at GBs between adjacent grains of a high Taylor factor mismatches as well as an angle between the shock direction and the GB physical normal of ~30°-45°. 3-D FIB sectioning of individual voids led to the discovery of uniform plastic zones ~25-50% the size of the void diameter and plastic deformation directions were characterized via local average misorientation maps. Incipient transgranular voids revealed from the sectioning process were present in grains of high Taylor factors along the shock direction, which is expected as materials with a low Taylor factor along the shock direction are susceptible to growth due their accomodation of plastic deformation. Fabrication of square waves using photolithography and chemical etching was developed to study the nature of plasticity at GBs away from the spall plane. Grains oriented close to <0 1 1> had half the residual amplitudes than grains oriented close to <0 0 1>.
ContributorsBrown, Andrew (Author) / Peralta, Pedro (Committee member) / Mignolet, Marc (Committee member) / Sieradzki, Karl (Committee member) / Solanki, Kiran (Committee member) / Jiang, Hanqing (Committee member) / Arizona State University (Publisher)
Created2015
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
Characterization and modeling of deformation and failure in metallic materials under extreme conditions, such as the high loads and strain rates found under shock loading due to explosive detonation and high velocity-impacts, are extremely important for a wide variety of military and industrial applications. When a shock wave causes stress in a material that exceeds the elastic limit, plasticity and eventually spallation occur in the material. The process of spall fracture, which in ductile materials stems from strain localization, void nucleation, growth and coalescence, can be caused by microstructural heterogeneity. The analysis of void nucleation performed from a microstructurally explicit simulation of a spall damage evolution in a multicrystalline copper indicated triple junctions as the preferred sites for incipient damage nucleation revealing 75% of them with at least two grain boundaries with misorientation angle between 20-55°. The analysis suggested the nature of the boundaries connecting at a triple junction is an indicator of their tendency to localize spall damage. The results also showed that damage propagated preferentially into one of the high angle boundaries after voids nucleate at triple junctions. Recently the Rayleigh-Taylor Instability (RTI) and the Richtmyer-Meshkov Instability (RMI) have been used to deduce dynamic material strength at very high pressures and strain rates. The RMI is used in this work since it allows using precise diagnostics such as Transient Imaging Displacement Interferometry (TIDI) due to its slower linear growth rate. The Preston-Tonks-Wallace (PTW) model is used to study the effects of dynamic strength on the behavior of samples with a fed-thru RMI, induced via direct laser drive on a perturbed surface, on stability of the shock front and the dynamic evolution of the amplitudes and velocities of the perturbation imprinted on the back (flat) surface by the perturbed shock front. Simulation results clearly showed that the amplitude of the hydrodynamic instability increases with a decrease in strength and vice versa and that the amplitude of the perturbed shock front produced by the fed-thru RMI is also affected by strength in the same way, which provides an alternative to amplitude measurements to study strength effects under dynamic conditions. Simulation results also indicate the presence of second harmonics in the surface perturbation after a certain time, which were also affected by the material strength.
ContributorsGautam, Sudrishti (Author) / Peralta, Pedro (Thesis advisor) / Oswald, Jay (Committee member) / Solanki, Kiran (Committee member) / Arizona State University (Publisher)
Created2016
Description
In real world applications, materials undergo a simultaneous combination of tension, compression, and torsion as a result of high velocity impact. The split Hopkinson pressure bar (SHPB) is an effective tool for analyzing stress-strain response of materials at high strain rates but currently little can be done to produce a synchronized combination of these varying impacts. This research focuses on fabricating a flange which will be mounted on the incident bar of a SHPB and struck perpendicularly by a pneumatically driven striker thus allowing for torsion without interfering with the simultaneous compression or tension. Analytical calculations are done to determine size specifications of the flange to protect against yielding or failure. Based on these results and other design considerations, the flange and a complementary incident bar are created. Timing can then be established such that the waves impact the specimen at the same time causing simultaneous loading of a specimen. This thesis allows research at Arizona State University to individually incorporate all uniaxial deformation modes (tension, compression, and torsion) at high strain rates as well as combining either of the first two modes with torsion. Introduction of torsion will expand the testing capabilities of the SHPB at ASU and allow for more in depth analysis of the mechanical behavior of materials under impact loading. Combining torsion with tension or compression will promote analysis of a material's adherence to the Von Mises failure criterion. This greater understanding of material behavior can be implemented into models and simulations thereby improving the accuracy with which engineers can design new structures.
ContributorsVotroubek, Edward Daniel (Author) / Solanki, Kiran (Thesis director) / Oswald, Jay (Committee member) / Mechanical and Aerospace Engineering Program (Contributor) / Barrett, The Honors College (Contributor)
Created2016-05