Search for dissertations about: "thesis of kmc"

Showing result 6 - 10 of 18 swedish dissertations containing the words thesis of kmc.

  2. 6. Multiscale modeling of atomic transport phenomena in ferritic steels

    Author : Luca Messina; Pär Olsson; Nils Sandberg; Pål Efsing; Pascal Bellon; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; diffusion; impurities; iron; metals; kinetic Monte Carlo; ab initio; mean field; defects; embrittlement; reactor pressure vessel; neural networks; Fysik; Physics;

    Abstract : Defect-driven transport of impurities plays a key role in the microstructure evolution of alloys, and has a great impact on the mechanical properties at the macroscopic scale. This phenomenon is greatly enhanced in irradiated materials because of the large amount of radiation-induced crystal defects (vacancies and interstitials). READ MORE

  4. 7. Electronic Structure and Optical Properties of Solar Energy Materials

    Author : Baochang Wang; Natalia Skorodumova; Silvana Botti; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; GW; Bethe-Salpeter equation; Kinetic Monte Carlo; Density Functional Theory; Materials Science and Engineering; Teknisk materialvetenskap;

    Abstract : In this thesis, we have studied the electronic and optical properties of solar energy m-terials. The studies are performed in the framework of density functional theory (DFT), GW, Bethe-Salpeter equation (BSE) approaches and Kinetic Monte Carlo (KMC). We present four sets of results. READ MORE

  5. 8. Multiscale modelling of radiation-enhanced diffusion phenomena in metals

    Author : Zhongwen Chang; Olsson Pär; Alexandre Legris; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Teknisk materialvetenskap; Materials Science and Engineering;

    Abstract : A multiscale modelling framework and an experiment campaign are used to study void swelling and Cu precipitation under irradiation. Several aspects regarding defect and solute diffusion under irradiation have been studied in this thesis. READ MORE

  6. 9. First-principles studies of kinetic effects in energy-related materials

    Author : Johan O. Nilsson; Natalia Skorodumova; Aatto Laaksonen; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Materials Science and Engineering; Teknisk materialvetenskap;

    Abstract : Quantum mechanical calculations based on first-principles (lat. ab initio) methods have over the past decades proved very successful for the study of many materials properties. READ MORE

  7. 10. Low temperature CO oxidation: Effects of support, composition and structure

    Author : Noemi Bosio; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : Carbon monoxide is a tasteless, colorless and in-odorous toxic gas, which is formed during incomplete combustion. Due to its toxicity, efficient methods for CO oxidation to CO2 are required. READ MORE