Condensed Matter Physics Commons^™

Origin And Structure Of The First Sharp Diffraction Peak Of Amorphous Solids, Devilal Dahal

Dissertations

Several explanations have been reported in the literature about the origin of extended-range oscillations (EROs) in the atomic pair-correlation function of amorphous materials. Although the radial ordering beyond the short-range order of about 5 Å has been extensively studied in amorphous materials, the exact nature of the radial ordering beyond a nanometer is still not resolved. This dissertation address this problem and explains the nature of the EROs by using high-quality models of amorphous silicon (a-Si) obtained from Monte Carlo and Molecular Dynamics simulations. The extended-range ordering in a-Si is examined through radial oscillations on the length …

Investigation Of Topological Phonons In Acoustic Metamaterials, Wenting Cheng

Dissertations

Topological acoustics is a recent and intense area of research. It merges the knowledge of mathematical topology, condensed matter physics, and acoustics. At the same time, it has been pointed out that quasiperiodicity can greatly enhance the periodic table of topological systems. Because quasiperiodic patterns have an intrinsic global degree of freedom, which exists in the topological space called the hull of a pattern, where the shape traced in this topological space is called the phason. The hull augments the physical space, which opens a door to the physics of the integer quantum Hall effect (IQHE) in arbitrary dimensions. In …

Semi-Empirical Modeling Of Liquid Carbon's Containerless Solidification, Philip Chrostoski

Dissertations

Elemental carbon has important structural diversity, ranging from nanotubes through graphite to diamond. Previous studies of micron-size core/rim carbon spheres extracted from primitive meteorites suggest they formed around such stars via the solidification of condensed carbon-vapor droplets, followed by gas-to-solid carbon coating to form the graphite rims. Similar core/rim particles result from the slow cooling of carbon vapor in the lab. The long-range carbon bond-order potential was used to computationally study liquid-like carbon in (1.8 g/𝐜𝐦𝟑) periodic boundary (tiled-cube supercell) and containerless (isolated cluster) settings. Relaxations via conjugate-gradient and simulatedannealing nucleation and growth simulations using molecular dynamics were done to …

Computational Studies Of Carbon Nanocluster Solidification, Chathuri C. Silva

Dissertations

A subset of micron-size meteoritic carbon particles formed in red giant atmospheres show a core-rim structure, likely condensed from a vapor phase into super-cooled carbon droplets that nucleated graphene sheets (~40Å) on randomly oriented 5-atom loops during solidification, followed by coating with a graphite rim. Similar particles form during slow cooling of carbon vapor in the lab.

Here we investigate the nucleation and growth of carbon rings and graphene sheets using density functional theory (DFT). Our objectives: (1). explore different computational techniques in DFT-VASP for various carbon structures and compare the results with literature, (2). investigate the nucleation and growth …

Novel Low Temperature Properties Of Filled And Unfilled Single Crystal Irsb3, Matthew Cook

Dissertations

The skutterudite family of materials has garnered a lot of attention in the condensed matter community and it persists to be an important system for exploring the fundamental physics of solids. The initial interest into compounds with this common structure was due to their promising thermoelectric properties giving the possibility of efficient energy harvesting. Since, there has been a huge effort to systematically synthesize new filled skutterudite compounds, as nearly every type of strongly correlated behavior has been found within this family. As the field of topological materials has gained momentum, these materials have also been given a renewed interest …

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 …

Investigation Of Topological Phonons In Discrete Mechanical Metamaterials, Kai Qian

Dissertations

The study of topological mechanical metamaterials is a new emerging field that focuses on the topological properties of artificial mechanical structures. Inspired by topological insulators, topological mechanism has attracted intensive attention in condensed matter physics and successfully connected the quantum mechanical descriptions of electrons with the classical descriptions of phonons. It has led to experiments of mechanical metamaterials possessing topological characteristics, such as topologically protected conducting edges or surfaces without back-scattering. This dissertation presents a new experimental approach for mechanically engineering topological metamaterials based on patterning magnetically coupled spinners in order to localize the propagation of vibrations and evaluate different …

Data-Driven Approaches To Complex Materials: Applications To Amorphous Solids, Dil Kumar Limbu

Dissertations

While conventional approaches to materials modeling made significant contributions and advanced our understanding of materials properties in the past decades, these approaches often cannot be applied to disordered materials (e.g., glasses) for which accurate total-energy functionals or forces are either not available or it is infeasible to employ due to computational complexities associated with modeling disordered solids in the absence of translational symmetry. In this dissertation, a number of information-driven probabilistic methods were developed for the structural determination of a range of materials including disordered solids to transition metal clusters. The ground-state structures of transition-metal clusters of iron, nickel, and …

Modeling Single Microtubules As A Colloidal System To Measure The Harmonic Interactions Between Tubulin Dimers In Bovine Brain Derived Versus Cancer Cell Derived Microtubules, Arooj Aslam

Dissertations

The local properties of tubulin dimers dictate the properties of the larger microtubule assembly. In order to elucidate this connection, tubulin-tubulin interactions are be modeled as harmonic interactions to map the stiffness matrix along the length of the microtubule. The strength of the interactions are measured by imaging and tracking the movement of segments along the microtubule over time, and then performing a fourier transform to extract the natural vibrational frequencies. Using this method the first ever reported experimental phonon spectrum of the microtubule is reported. This method can also be applied to other biological materials, and opens new doors …

Morphological Study Of Voids In Ultra-Large Models Of Amorphous Silicon, Durga Prasad Paudel

Dissertations

The microstructure of voids in pure and hydrogen-rich amorphous silicon (a:Si) network was studied in ultra-large models of amorphous silicon, using classical and quantum- mechanical simulations, on the nanometer length scale. The nanostructure, particularly voids of device grade ultra-large models of a:Si was studied, in which observed three-dimensional realistic voids were extended using geometrical approach within the experimental limit of void-volume fractions. In device-grade simulated models, the effect of void morphology; size, shape, number density, and distribution on simulated scattering intensities in small- angle region were investigated. The evolution of voids on annealing below the crystallization temperature …

Functionalized Nanoporous Carbon Scaffolds For Hydrogen Storage Applications, Christopher Carr

Dissertations

Recent efforts have demonstrated confinement in porous scaffolds at the nanoscale can alter the hydrogen sorption properties of metal hydrides, though not to an extent feasible for use in onboard hydrogen storage applications, proposing the need for a method allowing further modifications. The work presented here explores how the functionalization of nanoporous carbon scaffold surfaces with heteroatoms can modify the hydrogen sorption properties of confined metal hydrides in relation to non-functionalized scaffolds (FS). Investigations of nanoconfined LiBH₄and NaAlH₄indicate functionalizing the carbon scaffold surface with nitrogen can shift the activation energy of hydrogen desorption in excess of …

Hydrogen Bond-Mediated Structural Order In Hydroxylated Bis-Mpa Dendritic Polymers: Experimental And Molecular Dynamics Simulation Study, Maliha N. Syed

Dissertations

Dendritic architectures are echoed throughout nature. While the significance of these pervasive patterns is not entirely clear, connections between their structures and physical properties are fascinating to contemplate. Particular interest has been paid to a family of synthetically manufactured and commercially available dendritic polymers based on 2,2-bis(hydroxymethyl) propionic acid (bis-MPA) as a monomer. Composed of two hydroxyls and a carboxyl group, bis-MPA based structures hydrogen bond (H-bond) profusely. Given the high concentration and unique spatial orientation of end-groups, as well as the multitude of carbonyl, ester, and ether interior H-bond acceptors, a set of distinct H-bond organizations may be observed …

Vortex-Defect Interactions In High-Temperature Superconductors, Valentina Tobos

Dissertations

The topics covered in this thesis are related to two objectives: one refers to the search for methods of improving die critical current density of high-temperature superconductors, a subject which remains of continuing interest for its importance in technological applications. The other direction is aimed at clarifying the phase diagram of high-Tc materials.

The interaction between the structural defects and the vortex system plays a significant role in the capability of these materials to carry large electrical transport currents. Through proton irradiation induced defects we follow the evolution of the critical current density, and its enhancement with increasing point-like defects …