Sökning: "NATURVETENSKAP Fysik Kondenserade materiens fysik Defekter och diffusion"
Hittade 4 avhandlingar innehållade orden NATURVETENSKAP Fysik Kondenserade materiens fysik Defekter och diffusion.
1. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure
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
2. Simulation of relaxation processes in complex condensed matter systems : Algorithmic and physical aspets
Sammanfattning : This thesis summarizes interrelated simulation studies of three different physical phenomena. The three topics are: simulation of work hardening of materials using dislocation dynamics, investigation of anomalous diffusion in supercooled liquids using molecular dynamics,and kinetic Monte-Carlo simulation of annealing of radiation damaged materials. LÄS MER
3. Atomistic modelling of functional solid oxides for industrial applications : Density Functional Theory, hybrid functional and GW-based studies
Sammanfattning : In this Thesis a set of functional solid oxides for industrial applications have been addressed by first principles and thermodynamical modelling. More specificially, measurable quantities such as Gibbs free energy, geometry and electronic structure have been calculated and compared when possible with experimental data. LÄS MER
4. Defects in Austenitic Steels and Hard Metals - A DFT-based Study
Sammanfattning : Materials are never 100% pure due to the limitation of purification method or manufacturing process. Nor are they perfect, especially under deformation. The present work aims to explore different roles played by the defects in austenitic steels and hard metals. LÄS MER