Chalcogenide glasses for innovation in applied science: fundamental issues and new insights

We provide an overview of what has been accomplished by our team, since 1998, in the area of first-principles molecular dynamics (FPMD) modeling of glassy chalcogenides, a prototypical family of network-forming disordered materials. After a broad introduction that defines the main motivation and strategy of our approach, we treat several cases by focusing first on a specific issue of generic character (the origin of the first sharp diffraction peak in the neutron structure factor as a signature of intermediate-range order) and then on particular systems mostly within (or closely related to) the GexSe1?x binary family. Chalcogenide ternary glasses will also be considered. It appears that FPMD has acquired an unprecedented level of reliability in the field of glassy chalcogenides, enriching and complementing successfully understanding of these materials.