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Full-Text Articles in Physics
First-Principles Simulations Of Materials Under Extreme Conditions, Kien Nguyen Cong
First-Principles Simulations Of Materials Under Extreme Conditions, Kien Nguyen Cong
USF Tampa Graduate Theses and Dissertations
The investigation of materials at extreme conditions of high pressure and temperature (high-PT), has been one of the greatest scientific endeavors in condensed mater physics, chemistry, astronomy, planetary, and material sciences. Being subjected to high-PT conditions, materials exhibit dramatic changes in both atomic and electronic structure resulting in an emergence of exceptionally interesting phenomena including structural and electronic phase transitions, chemical reactions, and formation of novel compounds with never-previously observed physical and chemical properties. Although new exciting experimental developments in static and dynamic compression combined with new diagnostics/characterization methods allow to uncover new processes and phenomena at high P-T conditions, …
Application Of Global Search Methods To Materials Prediction And Design, Adam J. Payne
Application Of Global Search Methods To Materials Prediction And Design, Adam J. Payne
Graduate Theses, Dissertations, and Problem Reports
Due to increased availability and power of computational resources over the past few decades, prediction and design of novel materials using computational methods has become feasible. Simulation of material systems has become vital to the further realization of novel material systems. In order to ascertain physical properties, accurate determination and identification of stable crystalline structures is necessary. Additionally, further identification of novel properties, such as magnetic moments or orbital occupation, is necessary to further realize this goal. Global search methods provide a path to accurate prediction of these properties. In this dissertation, the Firefly algorithm and minima hopping methods are …