Search for dissertations about: "interface formation using first principles"

Showing result 1 - 5 of 13 swedish dissertations containing the words interface formation using first principles.

  2. 1. First-principles investigations of planar defects

    Author : Lu Song; Levente Vitos; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Abstract : Two types of planar defects, phase interface and stacking fault, are addressed in this thesis. The investigation is mainly carried out for stainless steels which are fundamental materials in modern society. For the phase interface, we investigate the metallic bcc/bcc and fcc/bcc phase interfaces. READ MORE

  4. 2. First-principles investigations of planar defects

    Author : Song Lu; Levente Vitos; Graeme Ackland; KTH; []
    Keywords : ;

    Abstract : Two types of planar defects, phase interface and stacking fault, are addressed in thisthesis. The first-principles exact-muffin orbitals method in combination with thecoherent-potential approximation is the main density functional theory (DFT) toolfor our studies. READ MORE

  5. 3. First-principles study of defects instructural materials

    Author : Li Ruihuan; Levente Vitos; Wei Luo; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Teknisk materialvetenskap; Materials Science and Engineering;

    Abstract : In this thesis, first we focus on the Helium (He) and He bubbles behavior in three kinds of the most promising candidate structural materials for future fusion reactor. These materials are vanadium, silicon carbide (SiC) composites, and reduced activation ferritic-martensitic (RAFM) steels. READ MORE

  6. 4. First-principles description of planarfaults in metals and alloys

    Author : Wei Li; Levente Vitos; Ujfalassy Habil Balazs; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Abstract : Phase interface and stacking fault are two common planar defects in metallic materials. In the present thesis, the interfacial energy and the generalized stacking fault energy of random alloys are investigated using density functional theory formulated within the exact muffin-tin orbitals (EMTO) method in combination with the coherent-potential approximation (CPA). READ MORE

  7. 5. First-principles description of planar faults in metals and alloys

    Author : Wei Li; Vitos Levente; Göran Wahnström; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Abstract : Phase interface and stacking fault are two common planar defects in metallic materials. In the present thesis, the interfacial energy and the generalized stacking fault energy of random alloys are investigated using density functional theory formulated within the exact muffin-tin orbitals (EMTO) method in combination with the coherent-potential approximation (CPA). READ MORE