Research

Atomic scale modelling of materials : a prerequisite for any multi-scale approach to structural and dynamical properties


Reference:

Matsubara, M., Celino, M., Salmon, P. S. and Massobrio, C., 2008. Atomic scale modelling of materials : a prerequisite for any multi-scale approach to structural and dynamical properties. Solid State Phenomena, 139, pp. 141-150.

Related documents:

This repository does not currently have the full-text of this item.
You may be able to access a copy if URLs are provided below. (Contact Author)

Official URL:

http://dx.doi.org/10.4028/www.scientific.net/SSP.139.141

Abstract

We describe two examples of application focusing on first-principles molecular dynamics as an effective tool to unravel the atomic-scale structure of condensed-matter systems. The first application is on disordered network-forming materials and the second is on silicon-doped fullerenes. We show that an accurate modelling of interatomic forces based on density functional theory, when combined with an account of the temperature evolution, is an unavoidable prerequisite for analyzing and interpreting experimental results on a quantitative basis. In the case of disordered systems, we describe the basic structural features of amorphous GeSe4 and highlight the predominant chemical order in this system. The effect of adding or removing an electron charge on the stability of Si-doped fullerenes is exemplified by considering the finite temperature evolution of heterofullerenes.

Details

Item Type Articles
CreatorsMatsubara, M., Celino, M., Salmon, P. S. and Massobrio, C.
DOI10.4028/www.scientific.net/SSP.139.141
DepartmentsFaculty of Science > Physics
RefereedYes
StatusPublished
ID Code26635

Export

Actions (login required)

View Item