Sökning: "Ab initio"

Visar resultat 6 - 10 av 247 avhandlingar innehållade orden Ab initio.

  1. 6. Adsorption of surface active elements on the iron (100) surface A study based on ab initio calculations

    Detta är en avhandling från Stockholm : KTH

    Författare :Weimin Cao; KTH.; [2009]
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; sulfur; oxygen; surface adsorption; iron surface; ab initio calculations; adsorption energy; work function; difference charge density; thermodynamic stability; average velocity; TECHNOLOGY Materials science; TEKNIKVETENSKAP Teknisk materialvetenskap;

    Sammanfattning : In the present work, the structural, electronic properties, thermodynamic stability and adatom surface movements of oxygen and sulfur adsorption on the Fe surface were studied based on the ab initio method.Firstly, the oxygen adsorbed on the iron (100) surface is investigated at the three adsorption sites top, bridge and hollow sites, respectively. LÄS MER

  2. 7. Materials Design from ab initio Calculations

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Sa Li; Uppsala universitet.; [2004]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; DFT; MAX; Optics; phase transition; phonon; EOS; Fysik; NATURAL SCIENCES Physics; NATURVETENSKAP 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

  3. 8. The water molecule in gaseous, liquid and solid surroundings : an ab initio molecular dynamics study

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Lars Ojamäe; Uppsala universitet.; [1993]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; NATURVETENSKAP;

    Sammanfattning : .... LÄS MER

  4. 9. Ab initio atomistic simulation of metals and multicomponent alloys

    Detta är en avhandling från Stockholm : KTH Royal Institute of Technology

    Författare :Fuyang Tian; KTH.; [2013]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; high entropy alloys; ab inito;

    Sammanfattning : Ab initio theory provides a powerful tool to understand and predict the behavior of materials. This thesis contains both of these aspects. First we use ab initio alloy theory to investigate a new kind of complex alloy (high-entropy alloy). LÄS MER

  5. 10. Ab initio simulations of core level spectra Towards an atomistic understanding of the dye-sensitized solar cell

    Detta är en avhandling från Stockholm : Department of Physics, Stockholm University

    Författare :Ida Josefsson; Stockholms universitet.; [2013]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; multiconfigurational quantum chemistry; CASSCF calculations; core-level spectroscopy; x-ray photoelectron spectroscopy; x-ray absorption; resonant x-ray scattering; dye solar cells; transition metals; kemisk fysik; Chemical Physics;

    Sammanfattning : The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. LÄS MER