Sökning: "Ab initio random structure searching"
Hittade 2 avhandlingar innehållade orden Ab initio random structure searching.
Sammanfattning : This thesis deals with first-principles calculations based on density functional theory to investigate hydrogen storage related properties in various high-surface area materials and the ground state crystal structures in alkaline earth dicarbide systems. High-surface area materials have been shown to be very promising for hydrogen storage applications owing to them containing numerous hydrogen adsorption sites and good kinetics for adsorption/desorption. LÄS MER
2. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials
Sammanfattning : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. LÄS MER