Sökning: "total-energy calculations"

Visar resultat 1 - 5 av 47 avhandlingar innehållade orden total-energy calculations.

  1. 1. Total-energy calculations with the effective-medium theory

    Författare :Uno Yxklinten; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; oxygen; subsurface site; total-energy calculations; force-dipole tensor; effective-medium theory; elastic properties; hydrogen; chemisorption; three-fold site; magnesium; adsorbate; aluminium;

    Sammanfattning : .... LÄS MER

  3. 2. Total Energy Calculations for Predictive Modeling of Crystalline Materials Strength

    Författare :Jan Hartford; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Materials properties depend on phenomena in a hierarchical order from atomic to macroscopic scales. This thesis studies possibilities for electron-structure and total-energy calculations to provide results that are valuable for the modeling of crystalline materials strength. LÄS MER

  4. 3. Modelling of hydrogen interactions in metals

    Författare :Aare Mällo; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Adsorbate-adsorbate interaction; thermal desorption spectroscopy; metal-hydrogen systems; elastic interaction; total-energy calculations;

    Sammanfattning : .... LÄS MER

  5. 4. Materials Design from ab initio Calculations

    Författare :Sa Li; Börje Johansson; Rajeev Ahuja; Gilles Hug; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; DFT; MAX; Optics; phase transition; phonon; EOS; Fysik; Physics; Fysik;

    Sammanfattning : This thesis presents a theoretical study of bulk materials using ab initio methods based on the density functional theory (DFT).Crystallographic structural phase transformations and phase stability for 5f-dioxides, ABO3 perovskites, and ABO4 compounds have been extensively studied. LÄS MER

  7. 5. Economic growth, energy consumption and CO2 emissions in Sweden 1800-2000

    Författare :Astrid Kander; Ekonomisk-historiska institutionen; []
    Nyckelord :SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; energy intensity; Environmental Kuznets Curve; relative price analyses; standard calculations; technical change; structural changes; energy quality factors; consumers surplus; Social and economic history; forest management; CO2 intensity; Ekonomisk och social historia;

    Sammanfattning : Large transformations of technologies have occurred in the Swedish economy during the last two centuries, resulting in higher income, better quality of products and changing composition of GDP. An agrarian society has given way to an industrial society and lately to a post-industrial phase. LÄS MER