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Electro-Chemo-Mechanics Of The Interfaces In 2d-3d Heterostructure Electrodes, Vidushi Sharma

Dissertations

Unique heterostructure electrodes comprising two-dimensional (2D) materials and bulk three dimensional (3D) high-performance active electrodes are recently synthesized and experimentally tested for their electrochemical performance in metal-ion batteries. Such electrodes exhibit long cycle life while they also retain high-capacity inherent to the active electrode. The role of 2D material is to provide a supportive mesh that allows buffer space for volume expansions upon ion intercalation in the active material and establishes a continuous electronic contact. Therefore, the binding strength between both materials is crucial for the success of such electrodes. Furthermore, battery cycles may bring about phase transformations in the …

Experimental And Computational Studies Of Functionalized Carbon Nanotubes For Use In Energy Storage Devices And Membranes, Emine S. Karaman

Dissertations

Electrolytes with good interfacial stability are a crucial component of any electrochemical device. The development of novel gel polymer electrolytes (GEs) with good interface stability and better manufacturability is important for the development of the next generation electrochemical devices. Gel electrolytes are hybrid electrolyte materials, combining benefits of both liquid and solid systems. Compared with liquid and solid electrolytes, GEs open new design opportunities and do not require rigorous encapsulation methods. In this dissertation, studies on functionalized carbon nanotubes (fCNTs) and graphene oxide (GO) doped polyvinyl alcohol (PVA) based gel electrolytes (GEs) are reported. The ionic conductivity and mechanical strength …

Computational Modeling Towards Accelerating Accident Tolerant Fuel Concepts And Determining In-Pile Fuel Behavior, Ember Sikorski

Boise State University Theses and Dissertations

To mitigate global warming, we need to develop carbon-free ways to generate power. Nuclear energy currently generates more carbon-free power in the United States than all other sources combined at 55%. To make nuclear as viable a power source as possible, we need to maximize power density and safety. Both of these can be improved with Accident Tolerant Fuel (ATF) materials. Uranium nitride (UN), a candidate ATF material, offers high fuel economy due to its uranium density and improved safety margins from thermal properties. However, its instability in the presence of water, a reactor coolant, must be addressed. This dissertation …

First-Principles Density Functional Theory Studies On Perovskite Materials, Aneer Lamichhane

Dissertations

Perovskites are a family of materials with a diverse combination of different elements. As a consequence, they exhibit numerous functionalities such as pyroelectric, piezoelectric, ferroelectric, and ferromagnetic with applications in photovoltaic cells, LEDs, superconductivity, colossal magneto-resistance, and topological insulators. After 2009, perovskites have gained notoriety as suitable materials for solar cells and alternative candidates to silicon-based conventional solar cells. Generally, oxide perovskites exhibit good dielectric properties, halide perovskites display good photonic qualities, and chalcogenide perovskites are used in applications in solid-state lighting, sensing, and energy harvesting. In this dissertation, various types of perovskites ranging from oxide to halide are investigated …

Computational Design Of Two-Dimensional Transition Metal Dichalcogenide Alloys And Their Applications, John Douglas Cavin

Arts & Sciences Electronic Theses and Dissertations

The discovery of bronze as an alloy of copper and tin is arguably the earliest form of material design, dating back thousands of years. In contrast, two-dimensional materials are new to the 21st century. The research presented in this dissertation is at the intersection of alloying and two-dimensional materials. I specifically study a class of two-dimensional materials known as transition metal dichalcogenides (TMDCs). Because of the large number of transition metals, there are many combinations of TMDCs that can be alloyed, making experimental exploration of the phase space of possible alloys unwieldly. Instead, I have applied first-principles methods to study …

Mechanical Strength Of Germanium Doped Low Oxygen Concentration Czochralski Silicon And The Effect Of Oxygen On Nitrogen Dissociation In Silicon, Junnan Wu

McKelvey School of Engineering Theses & Dissertations

During the Czochralski growth of silicon, it is inevitable for oxygen to be incorporated into the silicon crystal from the quartz crucible. Interstitial oxygen improves the mechanical strength of silicon by pinning and locking dislocations, but also generates thermal donors during device processes, shifting the electrical resistivity. For silicon wafers used in radio frequency (RF) applications, it is important to ensure the high resistivity of the substrates for good RF characteristics. Therefore, the oxygen level in these high resistivity silicon wafers is kept very low (< 2.5 × 1017 atoms/cm3) by carefully controlling the Czochralski growth conditions, in order to reduce the thermal donor concentration to an acceptable level. Silicon on insulator (SOI) substrates made from high resistivity wafers have been widely used for RF applications. SOI manufacturing includes multiple high temperature thermal cycles (1000 – 1100 °C), during which the high resistivity wafers are prone to slip and warpage. Therefore, it is technologically important to recover some of the lost mechanical strength due to the lack of oxygen by introducing electrically inactive impurities to suppress the dislocation generation and mobility in silicon. Germanium (Ge) as an isovalent impurity is 4% larger in size and forms a solid solution with silicon in the entire concentration range. Previous works have shown Ge doping at high concentrations above 6 × 1019 atoms/cm3 increased mechanical strength of silicon with high oxygen concentration (~ 1 × 1018 atoms/cm3). In this work, we explore the effect of Ge doping (7 - 9 × 1019 atoms/cm3) on the mechanical strength of low oxygen concentration (< 2 × 1017 atoms/cm3) silicon, where the oxygen associated dislocation locking and pinning are very low. A mechanical bending test was used to study the average dislocation migration velocity and the critical shear stress of dislocations motion at 600 – 750 °C for Ge doped, nitrogen doped, and undoped low oxygen samples, as well as nitrogen doped float-zone and un-doped high oxygen concentration samples. Next, we fabricated SOI substrates using these high resistivity wafers and compared their slip generation rates and the slip-free epitaxial grow temperature windows after the high temperature thermal cycles (> 1000 °C). Our results indicate at lower temperature Ge doesn’t affect the dislocation mobility …

Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss

Theses and Dissertations

Warm dense plasma is the matter that exists, roughly, in the range of 10,000 to 10,000,000 Kelvin and has solid-like densities, typically between 0.1 and 10 grams per centimeter. Warm dense fluids like hydrogen, helium, and carbon are believed to make up the interiors of many planets, white dwarfs, and other stars in our universe. The existence of warm dense matter (WDM) on Earth, however, is very rare, as it can only be created with high-energy sources like a nuclear explosion. In such an event, theoretical and computational models that accurately predict the response of certain materials are thus very …

Kinetic Monte Carlo Investigations Involving Atomic Layer Deposition Of Metal-Oxide Thinfilms, David Tyler Magness

MSU Graduate Theses

Atomic Layer Deposition is a method of manufacturing thin film materials. Metal-oxides such as zinc-oxide and aluminum-oxide are particularly interesting candidates for use in microelectronic devices such as tunnel junction barriers, transistors, Schottky diodes, and more. By adopting a 3D Kinetic Monte Carlo model capable of simulating ZnO deposition, the effect of parameters including deposition temperature, chamber pressure, and composition of the initial substrate at the beginning of deposition can be investigated. This code generates two random numbers: One is used to select a chemical reaction to occur from a list of all possible reactions and the second is used …

Developments Of Machine Learning Potentials For Atomistic Simulations, Howard Yanxon

UNLV Theses, Dissertations, Professional Papers, and Capstones

Atomistic modeling methods such as molecular dynamics play important roles in investigating time-dependent physical and chemical processes at the microscopic level. In the simulations, energy and forces, sometimes including stress tensor, need to be recalculated iteratively as the atomic configuration evolves. Consequently, atomistic simulations crucially depend on the accuracy of the underlying potential energy surface. Modern quantum mechanical modeling based on density functional theory can consistently generate an accurate description of the potential energy surface. In most cases, molecular dynamics simulations based on density functional theory suffer from highly demanding computational costs. On the other hand, atomistic simulations based on …

First-Principles Simulations Of Materials Under Extreme Conditions, Kien Nguyen Cong

USF Tampa Graduate Theses and Dissertations

The investigation of materials at extreme conditions of high pressure and temperature (high-PT), has been one of the greatest scientific endeavors in condensed mater physics, chemistry, astronomy, planetary, and material sciences. Being subjected to high-PT conditions, materials exhibit dramatic changes in both atomic and electronic structure resulting in an emergence of exceptionally interesting phenomena including structural and electronic phase transitions, chemical reactions, and formation of novel compounds with never-previously observed physical and chemical properties. Although new exciting experimental developments in static and dynamic compression combined with new diagnostics/characterization methods allow to uncover new processes and phenomena at high P-T conditions, …

Low Energy Recoil Simulations In Mgo, Linbo3, And Litao3 Using Ab Initio Molecular Dynamics, Benjamin Aaron Petersen

Doctoral Dissertations

Ab initio molecular dynamics (AIMD) was utilized to test a series of materials, MgO, LiNbO₃ , and LiTaO₃ , to determine defect structures produced due to low energy recoil events . The kinetic energy required to displace an atom from its lattice site, the threshold displacement energy, was calculated for an array of directions in each material, based on symmetry and complexity of the structure. MgO having a simple rock salt structure provided a model material for demonstrating computational techniques used later on LiTaO₃ and LiNbO₃ . The minimum values for displacing an atom were at …

Computational Modeling Of Electrical And Phonon Properties Of Skutterudites And Two-Dimensional Transition Metal Dichalcogenides, Izaak Gene Williamson

Boise State University Theses and Dissertations

This dissertation documents the computational modeling of skutterudite and two-dimensional transition metal dichalcogenide (2D TMD) materials for energy and electronic applications by analyzing the effects of materials doping and heterostructure formation on structural, energetic, electrical, phonon, and thermal properties. These topics remain largely unexplored and can accelerate materials development by providing insight on structure-properties-performance relationships.

Skutterudites are commonly studied for thermoelectric applications because they are low-cost, easy to process, and offer good intrinsic transport properties. They also exist as large, open structures which can be altered through filler atoms or substitutional dopants. A density functional theory (DFT)-based investigation of dopant …

Dft Study On The Li Mobility In Li-Ion-Based Solid-State Electrolytes, Shafiqul Islam

MSU Graduate Theses

I have investigated the diffusion mechanisms of Li-ion in amorphous lithium phosphite (LiPO₃) with addition of sulphur. By applying the nudge elastic band (NEB) method in crystal LiPO₃ and Li₃PO₄, I confirmed the easing of diffusion pathways for Li ion in LiPO₃ which is consistent with the previous theoretical finding[1]. From the diffusion study in 0.5 Li₂O- 0.5 P₂O₅ and 0.4 Li₂SO₄ – 0.6 (Li₂O-P₂O₅) melts above 3000K performed with ab-initio molecular dynamics (AIMD), produces identical outcome as …

Thermomechanical Properties Of Novel Lanthanum Zirconate Based Thermal Barrier Coatings - An Integrated Experimental And Modeling Study, Xingye Guo

Open Access Dissertations

Thermal barrier coatings (TBCs) are refractory materials deposited on gas turbine components, which provide thermal protection for metallic components at operating conditions. The current state-of-art TBC material is yttria-stabilized zirconia (YSZ), whose service temperature is limited to 1200 celsius, due to sintering and phase transition at higher temperatures. In comparison, lanthanum zirconate (La2Zr2O7, LZ) has become a promising candidate material for TBCs due to its lower thermal conductivity and higher phase stability compared to YSZ.

The primary objective of this thesis is to design a novel robust LZ-based TBC system suitable for applications beyond 1200 celsius. Due to LZ’s low …

Structure And Catalytic Properties Of Ultra-Small Ceria Nanoparticles, Xing Huang

Theses and Dissertations--Chemical and Materials Engineering

Cerium dioxide (ceria) is an excellent catalytic material due to its ability to both facilitate oxidation/reduction reactions as well as store/release oxygen as an oxygen buffer. The traditional approach to assess and improve ceria's catalytic behavior focuses on how efficiently O-vacancies can be generated and/or annihilated within the material, and how to extend established understandings of "bulk" ceria to further explain the greatly enhanced catalytic behavior of ultra-small ceria nanoparticles (uCNPs) with sizes less than 10 nm. Here, using density functional theory (DFT) calculations, we reexamine the atomic and electronic structures of uCNPs, especially their surface configurations. A unique picture …

Structural And Electronic Properties Of Cs-Doped Sic: A First-Principles Investigation, Tram Bui

Boise State University Theses and Dissertations

The structural and electronic properties of pure and Cs-doped cubic zinc-blende silicon carbide (3C-SiC) were modeled by density functional theory in the plane-wave pseudo-potential formalism as implemented in the Quantum-ESPRESSO package. The equilibrium properties including lattice constant, bulk modulus, cohesive energy, and the indirect band gap energy were calculated for pure 3C-SiC. These values were compared with the experimental and theoretical values reported in the literature, and there was generally excellent agreement.

The influence of Cs on SiC in two structural configurations were modeled, including bulk SiC and a Σ3 grain boundary. The present investigation mainly focused on the neutral …

Atomic And Electronic Structure Studies Of Nano-Structured Systems : Carbon And Related Materials, Sumit Saxena

Dissertations

Modeling in the framework of density functional theory has been conducted on carbon nanotubes and graphene nano-structures. The results have been extended to non-carbon systems such as boron nanostructures. Computational studies are complemented by experimental methods to refine the structural models and obtain a better understanding of the electronic structure.

It is observed that the zigzag edged bilayered graphene nanoribbons are highly unstable as compared to their armchair counterparts. A novel approach has been proposed for the patterning of chirality/diameter controlled single walled carbon nanotubes. Nanotube formation is found to be assisted by edge ripples along with the intrinsic edge …