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- Member of: ASU Electronic Theses and Dissertations
Description
Special thermal interface materials are required for connecting devices that operate at high temperatures up to 300°C. Because devices used in power electronics, such as GaN, SiC, and other wide bandgap semiconductors, can reach very high temperatures (beyond 250°C), a high melting point, and high thermal & electrical conductivity are required for the thermal interface material. Traditional solder materials for packaging cannot be used for these applications as they do not meet these requirements. Sintered nano-silver is a good candidate on account of its high thermal and electrical conductivity and very high melting point. The high temperature operating conditions of these devices lead to very high thermomechanical stresses that can adversely affect performance and also lead to failure. A number of these devices are mission critical and, therefore, there is a need for very high reliability. Thus, computational and nondestructive techniques and design methodology are needed to determine, characterize, and design the packages. Actual thermal cycling tests can be very expensive and time consuming. It is difficult to build test vehicles in the lab that are very close to the production level quality and therefore making comparisons or making predictions becomes a very difficult exercise. Virtual testing using a Finite Element Analysis (FEA) technique can serve as a good alternative. In this project, finite element analysis is carried out to help achieve this objective. A baseline linear FEA is performed to determine the nature and magnitude of stresses and strains that occur during the sintering step. A nonlinear coupled thermal and mechanical analysis is conducted for the sintering step to study the behavior more accurately and in greater detail. Damage and fatigue analysis are carried out for multiple thermal cycling conditions. The results are compared with the actual results from a prior study. A process flow chart outlining the FEA modeling process is developed as a template for the future work. A Coffin-Manson type relationship is developed to help determine the accelerated aging conditions and predict life for different service conditions.
ContributorsAmla, Tarun (Author) / Chawla, Nikhilesh (Thesis advisor) / Jiao, Yang (Committee member) / Liu, Yongming (Committee member) / Zhuang, Houlong (Committee member) / Jiang, Hanqing (Committee member) / Arizona State University (Publisher)
Created2020
Description
The structural and electronic properties of compositionally complex semiconductors have long been of both theoretical interest and engineering importance. As a new class of materials with an intrinsic compositional complexity, medium entropy alloys (MEAs) are immensely studied mainly for their excellent mechanical properties. The electronic properties of MEAs, however, are less well investigated. In this thesis, various properties such as electronic, spin, and thermal properties of two three-dimensional (3D) and two two-dimensional (2D) compositionally complex semiconductors are demonstrated to have promising various applications in photovoltaic, thermoelectric, and spin quantum bits (qubits).3D semiconducting Si-Ge-Sn and C3BN alloys is firstly introduced. Density functional theory (DFT) calculations and Monte Carlo simulations show that the Si1/3Ge1/3Sn1/3 MEA exhibits a large local distortion effect yet no chemical short-range order. Single vacancies in this MEA can be stabilized by bond reformations while the alloy retains semiconducting. DFT and molecular dynamics calculations predict that increasing the compositional disorder in SiyGeySnx MEAs enhances their electrical conductivity while weakens the thermal conductivity at room temperature, making the SiyGeySnx MEAs promising functional materials for thermoelectric devices. Furthermore, the nitrogen-vacancy (NV) center analog in C3BN (NV-C3BN) is studied to explore its applications in quantum computers. This analog possesses similar properties to the NV center in diamond such as a highly localized spin density and strong hyperfine interactions, making C3BN suitable for hosting spin qubits. The analog also displays two zero-phonon-line energies corresponding to wavelengths close to the ideal telecommunication band width, useful for quantum communications.
2D semiconducting transition metal chalcogenides (TMCs) and PtPN are also investigated. The quaternary compositionally complex TMCs show tunable properties such as in-plane lattice constants, band gaps, and band alignment, using a high through-put workflow from DFT calculations in conjunction with the virtual crystal approximation. A novel 2D semiconductor PtPN of direct bandgap is also predicted, based on pentagonal tessellation.
The work in the thesis offers guidance to the experimental realization of these novel semiconductors, which serve as valuable prototypes of other compositionally complex systems from other elements.
2D semiconducting transition metal chalcogenides (TMCs) and PtPN are also investigated. The quaternary compositionally complex TMCs show tunable properties such as in-plane lattice constants, band gaps, and band alignment, using a high through-put workflow from DFT calculations in conjunction with the virtual crystal approximation. A novel 2D semiconductor PtPN of direct bandgap is also predicted, based on pentagonal tessellation.
The work in the thesis offers guidance to the experimental realization of these novel semiconductors, which serve as valuable prototypes of other compositionally complex systems from other elements.
ContributorsWang, Duo (Author) / Zhuang, Houlong (Thesis advisor) / Singh, Arunima (Committee member) / Jiao, Yang (Committee member) / Arizona State University (Publisher)
Created2020
Description
Single-layer pentagonal materials have received limited attention compared with their counterparts with hexagonal structures. They are two-dimensional (2D) materials with pentagonal structures, that exhibit novel electronic, optical, or magnetic properties. There are 15 types of pentagonal tessellations which allow plenty of options for constructing 2D pentagonal lattices. Few of them have been explored theoretically or experimentally. Studying this new type of 2D materials with density functional theory (DFT) will inspire the discovery of new 2D materials and open up applications of these materials in electronic and magnetic devices.In this dissertation, DFT is applied to discover novel 2D materials with pentagonal structures. Firstly, I examine the possibility of forming a 2D nanosheet with the vertices of type 15 pentagons occupied by boron, silicon, phosphorous, sulfur, gallium, germanium or tin atoms. I obtain different rearranged structures such as a single-layer gallium sheet with triangular patterns. Then the exploration expands to other 14 types of pentagons, leading to the discoveries of carbon nanosheets with Cairo tessellation (type 2/4 pentagons) and other patterns. The resulting 2D structures exhibit diverse electrical properties. Then I reveal the hidden Cairo tessellations in the pyrite structures and discover a family of planar 2D materials (such as PtP2), with a chemical formula of AB2 and space group pa ̄3. The combination of DFT and geometries opens up a novel route for the discovery of new 2D materials. Following this path, a series of 2D pentagonal materials such as 2D CoS2 are revealed with promising electronic and magnetic applications. Specifically, the DFT calculations show that CoS2 is an antiferromagnetic semiconductor with a band gap of 2.24 eV, and a N ́eel temperature of about 20 K. In order to enhance the superexchange interactions between the ions in this binary compound, I explore the ternary 2D pentagonal material CoAsS, that lacks the inversion symmetry. I find out CoAsS exhibits a higher Curie temperature of 95 K and a sizable piezoelectricity (d11=-3.52 pm/V). In addition to CoAsS, 34 ternary 2D pentagonal materials are discovered, among which I focus on FeAsS, that is a semiconductor showing strong magnetocrystalline anisotropy and sizable Berry curvature. Its magnetocrystalline anisotropy energy is 440 μeV/Fe ion, higher than many other 2D magnets that have been found.
Overall, this work not only provides insights into the structure-property relationship of 2D pentagonal materials and opens up a new route of studying 2D materials by combining geometry and computational materials science, but also shows the potential applications of 2D pentagonal materials in electronic and magnetic devices.
Overall, this work not only provides insights into the structure-property relationship of 2D pentagonal materials and opens up a new route of studying 2D materials by combining geometry and computational materials science, but also shows the potential applications of 2D pentagonal materials in electronic and magnetic devices.
ContributorsLiu, Lei (Author) / Zhuang, Houlong (Thesis advisor) / Singh, Arunima (Committee member) / Jiao, Yang (Committee member) / Arizona State University (Publisher)
Created2020
Description
Layer structured two dimensional (2D) semiconductors have gained much interest due to their intriguing optical and electronic properties induced by the unique van der Waals bonding between layers. The extraordinary success for graphene and transition metal dichalcogenides (TMDCs) has triggered a constant search for novel 2D semiconductors beyond them. Gallium chalcogenides, belonging to the group III-VI compounds, are a new class of 2D semiconductors that carry a variety of interesting properties including wide spectrum coverage of their bandgaps and thus are promising candidates for next generation electronic and optoelectronic devices. Pushing these materials toward applications requires more controllable synthesis methods and facile routes for engineering their properties on demand.
In this dissertation, vapor phase transport is used to synthesize layer structured gallium chalcogenide nanomaterials with highly controlled structure, morphology and properties, with particular emphasis on GaSe, GaTe and GaSeTe alloys. Multiple routes are used to manipulate the physical properties of these materials including strain engineering, defect engineering and phase engineering. First, 2D GaSe with controlled morphologies is synthesized on Si(111) substrates and the bandgap is significantly reduced from 2 eV to 1.7 eV due to lateral tensile strain. By applying vertical compressive strain using a diamond anvil cell, the band gap can be further reduced to 1.4 eV. Next, pseudo-1D GaTe nanomaterials with a monoclinic structure are synthesized on various substrates. The product exhibits highly anisotropic atomic structure and properties characterized by high-resolution transmission electron microscopy and angle resolved Raman and photoluminescence (PL) spectroscopy. Multiple sharp PL emissions below the bandgap are found due to defects localized at the edges and grain boundaries. Finally, layer structured GaSe1-xTex alloys across the full composition range are synthesized on GaAs(111) substrates. Results show that GaAs(111) substrate plays an essential role in stabilizing the metastable single-phase alloys within the miscibility gaps. A hexagonal to monoclinic phase crossover is observed as the Te content increases. The phase crossover features coexistence of both phases and isotropic to anisotropic structural transition.
Overall, this work provides insights into the controlled synthesis of gallium chalcogenides and opens up new opportunities towards optoelectronic applications that require tunable material properties.
In this dissertation, vapor phase transport is used to synthesize layer structured gallium chalcogenide nanomaterials with highly controlled structure, morphology and properties, with particular emphasis on GaSe, GaTe and GaSeTe alloys. Multiple routes are used to manipulate the physical properties of these materials including strain engineering, defect engineering and phase engineering. First, 2D GaSe with controlled morphologies is synthesized on Si(111) substrates and the bandgap is significantly reduced from 2 eV to 1.7 eV due to lateral tensile strain. By applying vertical compressive strain using a diamond anvil cell, the band gap can be further reduced to 1.4 eV. Next, pseudo-1D GaTe nanomaterials with a monoclinic structure are synthesized on various substrates. The product exhibits highly anisotropic atomic structure and properties characterized by high-resolution transmission electron microscopy and angle resolved Raman and photoluminescence (PL) spectroscopy. Multiple sharp PL emissions below the bandgap are found due to defects localized at the edges and grain boundaries. Finally, layer structured GaSe1-xTex alloys across the full composition range are synthesized on GaAs(111) substrates. Results show that GaAs(111) substrate plays an essential role in stabilizing the metastable single-phase alloys within the miscibility gaps. A hexagonal to monoclinic phase crossover is observed as the Te content increases. The phase crossover features coexistence of both phases and isotropic to anisotropic structural transition.
Overall, this work provides insights into the controlled synthesis of gallium chalcogenides and opens up new opportunities towards optoelectronic applications that require tunable material properties.
ContributorsCai, Hui, Ph.D (Author) / Tongay, Sefaattin (Thesis advisor) / Dwyer, Christian (Committee member) / Zhuang, Houlong (Committee member) / Arizona State University (Publisher)
Created2018
Description
This thesis intends to cover the experimental investigation of the propagation of laser-generated optoacoustic waves in structural materials and how they can be utilized for damage detection. Firstly, a system for scanning a rectangular patch on the sample is designed. This is achieved with the help of xy stages which are connected to the laser head and allow it to move on a plane. Next, a parametric study was designed to determine the optimum testing parameters of the laser. The parameters so selected were then used in a series of tests which helped in discerning how the Ultrasound Waves behave when damage is induced in the sample (in the form of addition of masses). The first test was of increasing the mases in the sample. The second test was a scan of a rectangular area of the sample with and without damage to find the effect of the added masses. Finally, the data collected in such a manner is processed with the help of the Hilbert-Huang transform to determine the time of arrival. The major benefits from this study are the fact that this is a Non-Destructive imaging technique and thus can be used as a new method for detection of defects and is fairly cheap as well.
ContributorsRavi Narayanan, Venkateshwaran (Author) / Liu, Yongming (Thesis advisor) / Zhuang, Houlong (Committee member) / Nian, Qiong (Committee member) / Arizona State University (Publisher)
Created2019
Description
Corrosion fatigue has been of prime concern in railways, aerospace, construction industries and so on. Even in the case of many medical equipment, corrosion fatigue is considered to be a major challenge. The fact that even high strength materials have lower resistance to corrosion fatigue makes it an interesting area for research. The analysis of propagation of fatigue crack growth under environmental interaction and the life prediction is significant to reduce the maintenance costs and assure structural integrity. Without proper investigation of the crack extension under corrosion fatigue, the scenario can lead to catastrophic disasters due to premature failure of a structure. An attempt has been made in this study to predict the corrosion fatigue crack growth with reasonable accuracy. Models that have been developed so far predict the crack propagation for constant amplitude loading (CAL). However, most of the industrial applications encounter random loading. Hence there is a need to develop models based on time scale. An existing time scale model that can predict the fatigue crack growth for constant and variable amplitude loading (VAL) in the Paris region is initially modified to extend the prediction to near threshold and unstable crack growth region. Extensive data collection was carried out to calibrate the model for corrosion fatigue crack growth (CFCG) based on the experimental data. The time scale model is improved to incorporate the effect of corrosive environments such as NaCl and dry hydrogen in the fatigue crack growth (FCG) by investigation of the trend in change of the crack growth. The time scale model gives the advantage of coupling the time phenomenon stress corrosion cracking which is suggested as a future work in this paper.
ContributorsKurian, Bianca (Author) / Liu, Yongming (Thesis advisor) / Nian, Qiong (Committee member) / Zhuang, Houlong (Committee member) / Arizona State University (Publisher)
Created2019
Description
This research seeks to answer the question if there is a singular relationship between stishovite nucleation and the atomistic structure of the preshocked amorphous SiO$_2$. To do this a stishovite manufacturing method is developed in which 1,152 samples were produced. The majority of these samples did crystallize. The method was produced through two rounds of experiments and fine-tuning with the pressure damp, temperature damp, shock pressure using an NPHug fix, and sample origin. A new random atomic insertion method was used to generate a new and different SiO$_2$ amorphous structure not before seen within the research literature. The optimal values for shock were found to be 60~GPa for randomly atom insertion samples and 55~GPa for quartz origin samples. Temperature damp appeared to have a slight effect optimizing at 0.05~ps and the pressure damp had no visible effect, testing was done with temperature damp from 0.05 to 0.5~ps and pressure damp from 0.1 to 10.0~ps. There appeared to be significant randomness in crystallization behavior. The preshocked and postnucleated samples were transformed into Gaussian fields of crystal, mass, and charge. These fields were divided and classified using a cut-off method taking the number of crystals produced in portions of each simulation and classifying each potion as nucleated or non-nucleated. Data in which some nucleation but not a critical amount was present was removed constituting 2.6\% to 20.3\% of data in all tests. A max method was also used which takes only the maximum portions of each simulation to classify as nucleating. There are three other variables tested within this work, a sample size of 18,000 or 72,728~atoms, Gaussian variance of 1 or 4~\AA, and Convolutional neural network (CNN) architecture of a garden verity or all convolution along with the portioning classification method, sample origination, and Gaussian field type. In total 64 tests were performed to try every combination of variable. No significant classifications were made by the CNNs to nucleation or non-nucleation portions. The results clearly confirmed that the data was not abstracting to atomistic structure and was random by all classifications of the CNNs. The all convolution CNN testing did show smoother outcomes in training with less fluctuations. 59\% of all validation accuracy was held at 0.5 for a random state and 84\% was within $\pm0.02$ of 0.5. It is conclusive that prenucleation structure is not the sole predictor of nucleation behavior. It is not conclusive if prenucleation structure is a partial or non-factor within nucleation of stishovite from amorphous SiO$_2$.
ContributorsChristen, Jonathan Scorr (Author) / Oswald, Jay (Thesis advisor) / Muhich, Christopher (Committee member) / Zhuang, Houlong (Committee member) / Arizona State University (Publisher)
Created2021
Description
Stiffness and flexibility are essential in many fields, including robotics, aerospace, bioengineering, etc. In recent years, origami-based mechanical metamaterials were designed for better mechanical properties including tunable stiffness and tunable collapsibility. However, in existing studies, the tunable stiffness is only with limited range and limited controllability. To overcome these challenges, two objectives were proposed and achieved in this dissertation: first, to design mechanical metamaterials with metamaterials with selective stiffness and collapsibility; second, to design mechanical metamaterials with in-situ tunable stiffness among positive, zero, and negative.In the first part, triangulated cylinder origami was employed to build deployable mechanical metamaterials through folding and unfolding along the crease lines. These deployable structures are flexible in the deploy direction so that it can be easily collapsed along the same way as it was deployed. An origami-inspired mechanical metamaterial was designed for on-demand deployability and selective collapsibility: autonomous deployability from the collapsed state and selective collapsibility along two different paths, with low stiffness for one path and substantially high stiffness for another path. The created mechanical metamaterial yields unprecedented load bearing capability in the deploy direction while possessing great deployability and collapsibility. The principle in this prospectus can be utilized to design and create versatile origami-inspired mechanical metamaterials that can find many applications.
In the second part, curved origami patterns were designed to accomplish in situ stiffness manipulation covering positive, zero, and negative stiffness by activating predefined creases on one curved origami pattern. This elegant design enables in situ stiffness switching in lightweight and space-saving applications, as demonstrated through three robotic-related components. Under a uniform load, the curved origami can provide universal gripping, controlled force transmissibility, and multistage stiffness response. This work illustrates an unexplored and unprecedented capability of curved origami, which opens new applications in robotics for this particular family of origami patterns.
ContributorsZhai, Zirui (Author) / Nian, Qiong (Thesis advisor) / Zhuang, Houlong (Committee member) / Huang, Huei-Ping (Committee member) / Zhang, Wenlong (Committee member) / Liu, Yongming (Committee member) / Arizona State University (Publisher)
Created2021
Description
Past experiments have revealed several unusual properties about interstitial hydrogen atoms in niobium. Absorption isotherms showed that niobium absorbs a large amount of hydrogen without changing its crystal structure. These isotherms also revealed that the interactions between hydrogen atoms in niobium are a combination of long-range attraction and short-range repulsion and exhibit many-body characteristics. Other experiments reported the facile thermal diffusion of hydrogen and deuterium in niobium. Contrary to the classical theory of diffusion, these experiments revealed a break in the activation energy of hydrogen diffusion at low temperatures, but no such break was reported for deuterium. Finally, experiments report a phenomenon called electromigration, where hydrogen atoms inside niobium respond to weak electric fields as if they had a positive effective charge. These experimental results date back to when tools like density functional theory (DFT) and modern high-performance computing abilities did not exist. Therefore, the current understanding of these properties is primarily based on inferences from experimental results. Understanding these properties at a deeper level, besides being scientifically important, can profoundly affect various applications involving hydrogen separation and transport. The high-level goal of this work is to use first-principles methods to explain the discussed properties of interstitial hydrogen in niobium. DFT calculations were used to study hydrogen atoms' site preference in niobium and its effect on the cell shape and volume of the host cell. The nature and origin of the interactions between hydrogen atoms were studied through interaction energy, structural, partial charge, and electronic densities of state analysis. A phenomenological model with fewer parameters than traditional models was developed and fit to the experimental absorption data. Thermodynamic quantities such as the enthalpy and entropy of hydrogen dissolution in niobium were derived from this model. The enthalpy of hydrogen dissolution in niobium was also calculated using DFT by sampling different geometric configurations and performing an ensemble-based averaging. Further work is required to explain the observed isotope effects for hydrogen diffusion in niobium and the electromigration phenomena. Applications of the niobium-hydrogen system require studying hydrogen's behavior on niobium's surface.
ContributorsRamcahandran, Arvind (Author) / Lackner, Klaus S. (Thesis advisor) / Zhuang, Houlong (Thesis advisor) / Muhich, Christopher (Committee member) / Singh, Arunima (Committee member) / Arizona State University (Publisher)
Created2021
Description
Laser powder bed fusion (LPBF) additive manufacturing (AM) has received widespread attention due to its ability to produce parts with complicated design and better surface finish compared to other additive techniques. LPBF uses a laser heat source to melt layers of powder particles and manufactures a part based on the CAD design. This process can benefit significantly through computational modeling. The objective of this thesis was to understand the thermal transport, and fluid flow phenomena of the process, and to optimize the main process parameters such as laser power and scan speed through a combination of computational, experimental, and statistical analysis. A multi-physics model was built using to model temperature profile, bead geometry and elemental evaporation in powder bed process using a non-gaussian interaction between laser heat source and metallic powder. Owing to the scarcity of thermo-physical properties of metallic powders in literature, thermal conductivity, diffusivity, and heat capacity was experimentally tested up to a temperature of 1400 degrees C. The values were used in the computational model, which improved the results significantly. The computational work was also used to assess the impact of fluid flow around melt pool. Dimensional analysis was conducted to determine heat transport mode at various laser power/scan speed combinations. Convective heat flow proved to be the dominant form of heat transfer at higher energy input due to violent flow of the fluid around the molten region, which can also create keyhole effect. The last part of the thesis focused on gaining useful information about several features of the bead area such as contact angle, porosity, voids and melt pool that were obtained using several combinations of laser power and scan speed. These features were quantified using process learning, which was then used to conduct a full factorial design that allows to estimate the effect of the process parameters on the output features. Both single and multi-response analysis are applied to analyze the output response. It was observed that laser power has more influential effect on all the features. Multi response analysis showed 150 W laser power and 200 mm/s produced bead with best possible features.
ContributorsAhsan, Faiyaz (Author) / Ladani, Leila (Thesis advisor) / Razmi, Jafar (Committee member) / Kwon, Beomjin (Committee member) / Nian, Qiong (Committee member) / Zhuang, Houlong (Committee member) / Arizona State University (Publisher)
Created2021