Sökning: "Christopher Wolverton"

Hittade 1 avhandling innehållade orden Christopher Wolverton.

1. 1. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure

   Författare :Andreas Blomqvist; Rajeev Ahuja; Christopher Wolverton; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Molecular dynamics; Diffusion; Catalysis; Adsorption; Random structure search; Hydrogen-storage materials; Phase-change materials; Defects and diffusion; Defekter och diffusion; Surfaces and interfaces; Ytor och mellanytor; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. LÄS MER