Sökning: "Ab initio"

Visar resultat 6 - 10 av 251 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. Ab initio Investigation of Al-doped CrMnFeCoNi High-Entropy Alloys

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

    Författare :Xun Sun; KTH.; KTH.; [2019]
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Materials Science and Engineering; Teknisk materialvetenskap; High-entropy alloys; Phase stability; Ab initio calculation; Elastic anisotropy; Brittle ductile transition; Pugh criterion; First-principles calculation;

    Sammanfattning : High-entropy alloys (HEAs) represent a special group of solid solutions containing five or more principal elements. The new design strategy has attracted extensive attention from the materials science community. The design and development of HEAs with desired properties have become an important subject in materials science and technology. LÄS MER

  4. 9. 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

  5. 10. 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