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Investigating silica from first-principlesLuigi Giacomazzi, other performed works
Abstract: Silica (SiO2 ) is a prototypical binary compound showing a complex
phase diagram. It is the most abundant mineral in the Earth’s crust,
and it has many important technological applications. From a
theoretical point of view, SiO2 is a benchmark requiring both accurate
atomistic models and a multi-scale approach. As an example of the
capabilities of state- of-the-art theoretical modeling, we discuss the
vibrational spectra of vitreous SiO2 with particular attention to the
information that these spectra can provide on the medium-range
structure of the oxide network. Then, as an example of multi-scale
approach we present our work on dislocations in coesite within the
framework of the Peierls-Nabarro model.
Keywords: silica, coesite, dislocations, Peierls-Nabarro
Published in RUNG: 08.04.2019; Views: 2937; Downloads: 0
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