Sökning: "ab-initio modelling"

Visar resultat 1 - 5 av 34 avhandlingar innehållade orden ab-initio modelling.

  1. 1. Defects and Impurities in CdTe : An ab Initio Study

    Författare :Anna Lindström; Mattias Klintenerg; Susanne Mirbt; Biplab Sanyal; Peter Zahn; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Native defects; Compensation mechanisms; Semiconductor doping; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : In this thesis defects and impurities in CdTe have been studied with ab initio methods. CdTe is a II-VI semiconductor with many important applications such as γ- and X-ray detectors, solar cells and medical imaging. LÄS MER

  3. 2. Ab initio modelling of alkali-ion battery electrolyte properties

    Författare :Erlendur Jonsson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Batteries; sodium salts; lithium salts; ab initio; DFT; electrolytes; anions;

    Sammanfattning : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. LÄS MER

  4. 3. Modelling of alkali-ion battery electrolytes

    Författare :Erlendur Jonsson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; sodium salts; ab initio; DFT; Batteries; electrolytes; lithium salts; anions;

    Sammanfattning : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. LÄS MER

  5. 4. Thermodynamic and kinetic properties of Fe-Cr and TiC-ZrC alloys from Density Functional Theory

    Författare :Vsevolod Razumovskiy; Pavel Korzhavyi; Andrei Ruban; Malin Selleby; Sergei Dudarev; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; ab initio; first principles; point defects; vacancy clusters; alloys; steels; iron; carbides; diffusion; phase diagram; density functional theory; elastic constants; elastic properties; thermodynamic modelling;

    Sammanfattning : The complete and accurate thermodynamic and kinetic description of any systemis crucialfor understanding and predicting its properties. A particular interest is in systemsthat are used for some practical applications and have to be constantly improved usingmodification of their composition and structure. LÄS MER

  7. 5. Ab initio modelling of xanthates adsorbed on Ge and ZnS surfaces

    Författare :Pär Hellström; Luleå tekniska universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Scientific Computing; Teknisk-vetenskapliga beräkningar;

    Sammanfattning : The motivation for this modelling work, in close collaboration with experimentalists, is to contribute to the understanding of xanthate adsorption on ZnS surfaces in the flotation process. Adsorption of xanthates on Ge surfaces is investigated, which also have been studied experimentally in the Agricola Research Centre. LÄS MER