Search for dissertations about: "Molecular dynamics simulation metals"
Found 5 swedish dissertations containing the words Molecular dynamics simulation metals.
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1. Simulation of lattice defacts im metals
Abstract : .... READ MORE
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2. Structure, dynamics and reactivity of low-oxidation state iron complexes in solution studied by ab initio molecular dynamics simulations and advanced quantum chemistry calculations
Abstract : Third row (3d) metals, such as iron have become a candidate for a broad class of photocatalysts that have a large abundance on Earth and a low toxicity to humans and the environment. Unlike many commonly used photocatalysts that contain expensive precious metals, iron is cheap. READ MORE
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3. Phase Transformations in Computer Simulated Icosahedrally Ordered Phases
Abstract : Computer simulations play a profound and fundamental role inmodern theoretical physics, chemistry and materials science. Tounderstand the complex physics of metally liquids, metals,quasicrystals and metally glasses a working model imposing thelocal and global order is needed. READ MORE
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4. Molecular dynamics studies of superlattice growth phenomena using the embedded atom method
Abstract : This thesis is about the simulation of phenomena related to the growth of superlattices (SL). SLs have attracted considerable attentions in recent years due to their many interesting qualities. READ MORE
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5. Hydrogen Impurities and Dislocations in Transition Metals
Abstract : Motion of impurities and dislocations is essential for many material properties of metals. In the present thesis we have made use of different atomistic simulation techniques to study the behavior of hydrogen and edge dislocations in transition metals. We have carried out molecular-dynamics (MD) simulations for hydrogen diffusion in niobium. READ MORE