Engineering Science and Materials Commons^™

Study Of Thermoelectric And Lattice Dynamics Properties Of 2d Layered Mx (M = Sn, Pb; X = S, Se, Te) And Zrs2 Compounds Using First-Principles Approach, Abhiyan Pandit

Graduate Theses and Dissertations

The aim of this dissertation is the investigation of thermoelectric and lattice dynamics properties of two-dimensional (2D) MX (M = Sn, Pb; X = S, Se, Te) and ZrS2 compounds based on the first-principles density functional theory. The dimensionality reduction (e.g., using 2D structure) of bulk materials is found to have enhanced thermoelectric efficiency. This enhancement is attributed to the increase of the Seebeck coefficient as a result of higher electronic density of states near the Fermi level in low-dimensional materials. In addition, lowering the dimensionality increases phonon scattering near interfaces and surfaces in 2D materials, which leads to a …

Crystal Growth And Property Tuning Of Layered Magnetic Topological Semimetals, Krishna Pandey

Graduate Theses and Dissertations

The demand for energy-efficient devices has been growing rapidly due to the need for data-driven technologies and the global energy crisis. As device size approaches the atomic scale, the miniaturization of electronic devices may stop in the near future unless fundamentally new materials or device concepts are developed. The emergent topological materials with exotic properties show remarkable robustness against crystal lattice defects, which are promising for next-generation technology. These materials host exotic properties such as high mobility, large magnetoresistance, chiral anomaly, and surface Fermi arcs, etc. Among various topological materials, the ZrSiS-family materials exhibit two types of Dirac states, which …

Study Of Static And Dynamical Properties Of Complex Antiferroelectrics Materials, Kinnary Yogeshbhai Patel

Graduate Theses and Dissertations

The aim of this dissertation is the investigation of the static and dynamical properties of the complex antiferroelectric materials using Effective Hamiltonian method and First principles calculations. In chapter 3, a novel elemental interatomic coupling in perovskite materials which bilinearly couples the antiferroelectric displacements of cations with the rotations of the oxygen octahedra. This new coupling explains a very complex crystal structure of prototypical antiferroelectric PbZrO3. My explanation provides a unified description of many other complex antipolar crystal structures in variety of perovskite materials, including the occurrence of incommensurate phases in some of them. In chapter 4, results and analysis …

Mechanical Behavior Of Cyclo-18 On Nickel And Copper Substrates, Reagan Michael Kraft

Mechanical Engineering Undergraduate Honors Theses

Carbyne, an -hybridized allotrope of carbon, has been the subject of many studies recently due to its incredible mechanical properties and small size. More recently, another -hybridized allotrope known as cyclo-18, has gained interest. In this study, computational molecular dynamics will be used to determine the mechanical properties of cyclo-18. Peeling and shearing tests of the molecule will be conducted on nickel and copper, which are respectively active and less-active transition metals. Additionally, a carbyne chain of equal length will undergo the same tests on the copper substrate to compare the mechanical properties of the two. The results conclude that …

Design And Control Of A Peristaltic Pump To Simulate Left Atrial Pressure In A Conductive Silicone Model, Jeremy Collins

Mechanical Engineering Undergraduate Honors Theses

According to the CDC, atrial fibrillation is responsible for more than 454,000 hospitalizations and approximately 158,000 deaths per year. A common treatment for atrial fibrillation is catheter ablation, a process in which a long flexible tube is guided through the femoral artery and to the source of arrhythmia in the heart, where it measures the electrical potential at various locations and converts problematic heart tissue to scar tissue via ablation. This paper details the design and control of a low-cost ($400) peristaltic pump system using repetitive control to replicate blood pressure in the left atrium in a conductive silicone model …

Predicting The Mechanical Properties Of Nanocomposites Reinforced With 1-D, 2-D And 3-D Nanomaterials, Scott Edward Muller

Graduate Theses and Dissertations

Materials with features at the nanoscale can provide unique mechanical properties and increased functionality when included as part of a nanocomposite. This dissertation utilizes computational methods at multiple scales, including molecular dynamics (MD) and density functional theory (DFT), and the coupled atomistic and discrete dislocation multiscale method (CADD), to predict the mechanical properties of nanocomposites possessing nanomaterials that are either 1-D (carbyne chains), 2-D (graphene sheets), or 3-D (Al/amorphous-Si core-shell nanorod).

The MD method is used to model Ni-graphene nanocomposites. The strength of a Ni-graphene nanocomposite is found to improve by increasing the gap between the graphene sheet and a …

Dynamical Properties Of Ferroelectric Perovskites (Ba,Sr)Tio3 And Pb(Zr,Ti)O3 Systems From First Principles, Jeevaka Weerasinghe

Graduate Theses and Dissertations

A first-principles-based effective Hamiltonian scheme which incorporates coupling between ferroelectric (FE) and antiferrodistortive (AFD) motions is applied to Pb(Zr,Ti)O₃ alloys. It validates the existence of two modes of E symmetry (rather than the single E(1TO) soft mode) in the 50-75 cm^-1 range for temperatures smaller than 200 K and for compositions falling within the Rhombohedral R3c phase. Coupling between long-range-ordered FE and AFD motions is shown to be the cause of the additional mode and more insight into its nature is provided. This scheme is further used to reveal a field-induced anticrossing involving FE and AFD degrees of …