Sökning: "interface state density"

Visar resultat 21 - 25 av 74 avhandlingar innehållade orden interface state density.

  1. 21. Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion

    Författare :Joakim Halldin Stenlid; Tore Brinck; Thomas Bligaard; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; computational chemistry; density functional theory; chemical interactions; reactivity descriptors; copper corrosion; surface and materials science; nucleophilic substitution reactions; heterogeneous catalysis; transition metal oxides; nanotechnology; beräkningskemi; täthetsfunktionalteori; kemiska interaktioner; reaktivitetsdeskriptorer; kopparkorrosion; yt- och materialvetenskap; nukleofila substitutionsreaktioner; heterogen katalys; överångsmetalloxider; nanoteknologi; Kemi; Chemistry;

    Sammanfattning : The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. LÄS MER

  3. 22. Phase-field modeling of surface-energy driven processes

    Författare :Klara Asp Grönhagen; John Ågren; Suzana Fries; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Phase-field method; surface energy; solute drag; solid-state sintering; multicomponent multiphase flow; wetting; liquid-phase sintering; spinodal decomposition; CALPHAD; Materials science; Teknisk materialvetenskap;

    Sammanfattning : Surface energy plays a major role in many phenomena that are important in technological and industrial processes, for example in wetting, grain growth and sintering. In this thesis, such surface-energy driven processes are studied by means of the phase-field method. LÄS MER

  4. 23. DFT calculations of initial localized corrosion of aluminum : Influence of aqueous ad-layer, chloride ions, and intermetallic particles

    Författare :Min Liu; Jinshan Pan; Ying Chen; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; aluminum alloys; alumina; chloride; surface adsorption; aqueous ad-layer; localized corrosion; corrosion initiation; work function; micro-galvanic effect; density-functional theory; Volta potential; scanning kelvin probe force microscopy; Kemi; Chemistry;

    Sammanfattning : Localized corrosion of aluminum (Al, here including Al alloys) involves a series of physico-chemical processes at the interface between the metal and the aqueous ad-layer or the aqueous solution. The mechanisms that govern localized corrosion are quite complex and have been the subject of many experimental studies. LÄS MER

  5. 24. Temperature dependent atomic-scale modeling of interfaces in cemented carbides

    Författare :Martin Gren; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; hardmetals; analytical bond order potential; wetting; WC-Co; density functional theory; free energies; interfaces; complexions; cemented carbides; phase diagram;

    Sammanfattning : Material properties can now be calculated directly from first principles using density functional theory (DFT) which has a great predictive power and can, in cases that are difficult to approach experimentally, provide crucial insights on the atomic and electronic level. Such cases include the thermodynamics of interfaces and surfaces which are crucial factors for the structure and macroscopic properties of many materials, where cemented carbides are one example. LÄS MER

  7. 25. Atomistic modeling of interfaces in WC-Co cemented carbides

    Författare :Martin Petisme; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; analytic bond order potentials; weing; WC-Co; grain boundary sliding; grain boundaries; density functional theory; molecular dynamics; interfaces; cemented carbides;

    Sammanfattning : Grain and phase boundaries are crucial in understanding the properties of real materials. In this thesis, interfaces in WC–Co cemented carbide are modeled atomistically using density functional theory (DFT) and analytic interatomic potentials. LÄS MER