Search for dissertations about: "atomic ordering"
Showing result 1 - 5 of 45 swedish dissertations containing the words atomic ordering.
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1. Atomic scale modeling of ordering phenomena
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
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2. First-principles investigations of ordering in binary alloys
Abstract : The aim of the thesis is to study ordering in binary alloys on the basis of first-principles or {\it ab-initio} techniques employing density functional theory (DFT). The ordering phenomena of materials are of crucial importance for technological applications. READ MORE
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3. Atomic scale modeling of ordering phenomena in 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
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4. Ordering in Crystalline Short-Chain Polymer Electrolytes
Abstract : Polymer electrolytes are the most obvious candidates for safe "all-solid" Li-ion batteries and other electrochemical devices. However, they still have relatively poor ionic conductivities, which limits their wider adoption in commercial applications. READ MORE
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5. Structure and chemical ordering in metallic nanoparticles from atomic scale modeling
Abstract : In the last decades, a wide range of attractive properties have put metallic nanoparticles in the spotlight. These properties, often related to optical response and catalytic performance, are to a large extent dependent on structure and chemical ordering, that is, the distribution of elements in the nanoparticle. READ MORE
