Investigating silica from first-principles

lecture at Unité Matériaux et Transformations CNRS UMR, Université de Lille, 23. 1. 2009

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;

Data

Language:	English
Year of publishing:	2009
Typology:	3.14 - Invited Lecture at Foreign University
Organization:	UNG - University of Nova Gorica
UDC:	54
COBISS:	5367291
Views:	2318
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