Engineering Commons^™

Modeling The Atomic And Electronic Structure Of Metal-Metal, Metal-Semiconductor And Semiconductor-Oxide Interfaces, Ganesh Krishna Hegde

Open Access Dissertations

The continuous downward scaling of electronic devices has renewed attention on the importance of the role of material interfaces in the functioning of key components in electronic technology in recent times. It has also brought into focus the utility of

atomistic modeling in providing insights from a materials design perspective. In this thesis, a combination of Semi Empirical Tight-Binding (TB), first-principles Density

Functional Theory and Reactive Molecular Dynamics (MD) modeling is used to study aspects of the electronic and atomic structure of three such 'canonical' material interfaces - Metal-Metal, Metal-Semiconductor and Semiconductor oxide interfaces.

An important contribution of this thesis …

Atomistic Simulation Of Plasma Interaction With Plasma Facing Components In Fusion Reactors, Xue Yang

Open Access Dissertations

The interaction between plasma and fusion relevant materials is one of the critical issues in successfully using those materials in Tokamak reactors. This research uses molecular dynamics, kinetic Monte Carlo and binary collision approximation methods to model fusion relevant material bombarded by energetic particles to investigate retention, deposition, sputtering, erosion, blistering effects, diffusion, and so on.

The deuterium bombardment of monocrystalline tungsten was modeled by LAMMPS code using Tersoff type interatomic potential. The deuterium trapping rate, implantation depth, and stopping time in 600-2000 K tungsten bombarded by 5-100 eV deuterium atoms were simulated. Irradiated monocrystalline tungsten became amorphous prior to …

Design And Assembly Of Nanostructured Complex Metal Oxide Materials For The Construction Of Batteries And Thermoelectric Devices, Gautam Ganapati Yadav

Open Access Dissertations

Thermoelectric devices and lithium-ion batteries are among the fastest growing energy technologies. Thermoelectric devices generate energy from waste heat, whereas lithium-ion batteries store energy for use in commercial applications. Two different topics are bound with a common thread in this thesis - nanotechnology! In fact, nanostructuring is a more preferred term for the approach I have taken herein. Another commonality between these two topics is the material system I have used to prove my hypotheses - complex metal oxides.

Complex metal oxides can be used for both energy generation and storage as they are stable at high temperatures, are benign …

Altered Cholesterol Metabolism In Human Cancers Unraveled By Label-Free Spectroscopic Imaging, Shuhua Yue

Open Access Dissertations

Despite tremendous scientific achievements, cancer remains the second leading cause of death in the United States. Metabolic reprogramming has been increasingly recognized as a core hallmark of cancer. My dissertation work identified novel diagnostic markers and therapeutic targets for human cancers through the study of cholesterol in cancer cells.

Enabled by label-free Raman spectromicroscopy, we performed the first quantitative analysis of lipogenesis at single cell level in human patient cancerous tissues. Our imaging data revealed an unexpected, aberrant accumulation of esterified cholesterol in lipid droplets of high-grade prostate cancer and metastases, but not in normal prostate, benign prostatic hyperplasia, or …

Applicability Of Continuum Fracture Mechanics In Atomistic Systems, Shao-Huan Cheng

Open Access Dissertations

By quantitating the amplitude of the unbounded stress, the continuum fracture mechanics defines the stress intensity factor K to characterize the stress and displacement fields in the vicinity of the crack tip, thereby developing the relation between the stress singularity and surface energy (energy release rate G). This G-K relation, assigning physical meaning to the stress intensity factor, makes these two fracture parameters widely used in predicting the onset of crack propagation. However, due to the discrete nature of the atomistic structures without stress singularity, there might be discrepancy between the failure prediction and the reality of nanostructured materials. Defining …