Search for dissertations about: "atomic cluster"

Showing result 1 - 5 of 57 swedish dissertations containing the words atomic cluster.

  2. 1. Atomic scale modeling of ordering phenomena

    Author : Mattias Ångqvist; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; tungsten carbide; alloys; ordering phenomena; zeolites; inorganic clathrates; Cluster expansion; Monte Carlo;

    Abstract : Ordering phenomena in materials often have a crucial impact on materials properties. They are governed by the competition between entropy and energy. Accordingly simulating these aspects requires the construction of models that enable a computationally efficient exploration of the relevant configuration space. READ MORE

  4. 2. Atomic-scale investigation of interfacial structures in WC-Co at finite temperatures

    Author : Erik Fransson; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; complexions; phase diagrams; interfaces; force constants; cluster expansions; atomic-scale modeling; free energies; cemented carbides; WC--Co;

    Abstract : WC-Co cemented carbides combine superb hardness with high toughness making them ideal for usage in high-speed machining of steels and in wear resistance tools. These excellent mechanical properties are to a large extent dependent on the microstructure and thus the interfacial properties of the material. READ MORE

  5. 3. Atomic scale modeling of ordering phenomena in inorganic clathrates

    Author : Mattias Ångqvist; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; ordering phenomena; Cluster expansion; Monte Carlo; Inorganic clathrates;

    Abstract : Ordering phenomena in materials often have a crucial impact on materials properties. They are governed by the competition between entropy and energy. Accordingly simulating these aspects requires the construction of models that enable an computationally efficient exploration of the relevant configuration space. READ MORE

  6. 4. Combined Molecular Dynamics and Embedded-Cluster Calculations in Metal Oxide Surface Chemistry

    Author : Björn Herschend; Kersti Hermansson; Micael Baudin; Joachim Sauer; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; embedded-cluster; ab initio; molecular dynamics; metal oxide; ceria; magnesium oxide; adsorption; surface defect; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

    Abstract : The development and improvement of the functionality of metal oxides in heterogeneous catalysis and other surface chemical processes can greatly benefit from an atomic-level understanding of the surface chemistry. Atomistic calculations such as quantum mechanical (QM) calculations and molecular dynamics (MD) simulations can provide highly detailed information about the atomic and electronic structure, and constitute valuable complements to experimental surface science techniques. READ MORE

  7. 5. Charge and proton dynamics in molecules and free clusters : from atomic to nanometer scale

    Author : Bart Oostenrijk; Synkrotronljusfysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Charge transfer; Electron-Ion coincidence; proton hopping; Coulomb explosion; Cluster fission; site-selective dissociation; Molecular photodissociation; spectroscopy; Fysicumarkivet A:2018:Oostenrijk;

    Abstract : The origin of properties in complex systems can often be traced to mechanisms involving charge and energy transfer in only a few embedded molecules. The detailed study of the time evolution of these mechanisms in their original environment is a challenging task. READ MORE