Physical Sciences and Mathematics Commons^™

Discovering And Understanding High Performance Materials Using Density Functional Theory: Quantum Mechanical Simulations And The Consequences Of Symmetry, Olivia M. Pavlic

Graduate Theses, Dissertations, and Problem Reports

There are two primary ways that atomic level modeling data is used: materials prediction and understanding materials properties. This dissertation work encom- passes two studies, each of which explore one application. Both studies rely on the highly successful density functional theory (DFT) formalism but differ in that two different implementations of DFT are used on two different high performance materials. The first study on bulk magnesium (Mg) metal alloys explores materials prediction and relies on VASP, a commercially maintained plane-wave DFT code which has been used extensively to successfully study a wide range of materials. [1] The approach used in …