Nanoscience and Nanotechnology Commons^™

Atomistic Simulation And Virtual Diffraction Characterization Of Alumina Interfaces: Evaluating Structure And Stability For Predictive Physical Vapor Deposition Models, Shawn Patrick Coleman

Graduate Theses and Dissertations

The objectives of this work are to investigate the structure and energetic stability of different alumina (Al₂O₃) phases using atomistic simulation and virtual diffraction characterization. To meet these objectives, this research performs molecular statics and molecular dynamics simulations employing the reactive force-field (ReaxFF) potential to model bulk, interface, and surface structures in the θ-, γ-, κ-, and α-Al₂O₃ system. Simulations throughout this study are characterized using a new virtual diffraction algorithm, developed and implemented for this work, that creates both selected area electron diffraction (SAED) and x-ray diffraction (XRD) line profiles without assuming …