Sökning: "equilibrium calculations"

Visar resultat 1 - 5 av 164 avhandlingar innehållade orden equilibrium calculations.

  1. 1. Electronic Structure Calculations of Point Defects in Semiconductors

    Författare :Andreas Höglund; Susanne Mirbt; Alison Mainwood; Uppsala universitet; []
    Nyckelord :Physics; electronic structure calculations; point defects; semiconductor; formation energy; equilibrium solubility limit; thermodynamic equilibrium concentration; transfer levels; negative-U; 110 surface; diffusion; activation energy; solar cells; Fysik;

    Sammanfattning : In this thesis point defects in semiconductors are studied by electronic structure calculations. Results are presented for the stability and equilibrium concentrations of native defects in GaP, InP, InAs, and InSb, for the entire range of doping conditions and stoichiometry. LÄS MER

  3. 2. Density Functional Theory Calculations for Graphene-based Gas Sensor Technology

    Författare :Karim Elgammal; Anna Delin; Giuseppe Iannaccone; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; graphene; ab-initio; humidity; carbon dioxide; substrate; DFT; vdW; first-principle; simulation; calculations; Fysik; Physics;

    Sammanfattning : Nowadays, electronic devices span a diverse pool of applications, especially when getting smaller and smaller satisfying the more than Moore paradigm. To further develop this, studies focusing on material design toward electronic devices are crucial. LÄS MER

  4. 3. A Study of Slag/Metal Equilibrium and Inclusion Characteristics during Ladle Treatment and after Ingot Casting

    Författare :Hamid Doostmohammadi; Pär Jönsson; Lauri Holappa; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; inclusions; thermodynamics; ladle treatment; vacuum; tool steel; bearing steel; slag; equilibrium; slag carryover; oxides; sulfides.; Metallurgical process engineering; Metallurgisk processteknik;

    Sammanfattning : Today, there is a high demand on clean steel for high performance materialproperties. Thus, steel producers try to deliver a steel product with the highestquality and cleanliness to the market. The number of parameters that affect thesteel cleanliness may vary depending on the required material properties of thefinal product. LÄS MER

  5. 4. Quantitative equilibrium calculations on systems with relevance to copper smelting and converting

    Författare :Bo Björkman; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Assessment of silicate systems; model for liquid silicates; lead silicates; iron silicates; cuprous silicates; quantitative equi¬librium calculations; emf measurements; Gibbs free energy; cup¬rous sulphide; dicalcium ferrite; wüstite-calcia solid solution; copper smelting and converting;

    Sammanfattning : The present thesis gives a summary of results obtained through theoretical and experimental studies of systems with relevance to copper smelting and converting.Many chemical elements are involved in the copper production pro­cesses and a detailed experimental study would be very time- consuming and expensive. LÄS MER

  7. 5. Equilibrium studies of ternary aluminium(III) hydroxo complexes with ligands related to conditions in natural waters

    Författare :Lars-Olof Öhman; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; aqueous solution; binary and ternary hydroxo complexes of Al3 ; carbonic acid; citric acid; phenolic ligands; emf-titrations; equilibrium analysis; model calculations towards natural waters;

    Sammanfattning : The thesis is a summary and discussion of eight papers. During the last decades, precipitation has become increasingly acidic due to the extensive use of fossil fuels. In areas of poorly buffered bedrocks, e.g. LÄS MER