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

Masahiko Matsubara, Massimo Celino, Philip S. Salmon, Carlo Massobrio

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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.

Original languageEnglish
Title of host publicationTheory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior
EditorsGraeme E. Murch, Frederic Soisson, Veena Tikare, Jeung Ku Kang
PublisherTrans Tech Publications
Pages141-150
Number of pages10
ISBN (Print)9783908451563
DOIs
Publication statusPublished - 1 Jan 2008
EventSymposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007 - Boston, USA United States
Duration: 26 Nov 200730 Nov 2007

Publication series

NameSolid State Phenomena
Volume139
ISSN (Electronic)1662-9779

Conference

ConferenceSymposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007
CountryUSA United States
CityBoston
Period26/11/0730/11/07

Keywords

  • Atomic structure
  • Fullerenes
  • Molecular dynamics
  • Network glasses

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Condensed Matter Physics

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