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

doi:10.4028/www.scientific.net/SSP.139.141

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

Department of Physics

Research output: Chapter or section in a book/report/conference proceeding › Chapter in a published conference proceeding

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 language	English
Title of host publication	Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior
Editors	Graeme E. Murch, Frederic Soisson, Veena Tikare, Jeung Ku Kang
Publisher	Trans Tech Publications
Pages	141-150
Number of pages	10
ISBN (Print)	9783908451563
DOIs	https://doi.org/10.4028/www.scientific.net/SSP.139.141
Publication status	Published - 1 Jan 2008
Event	Symposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007 - Boston, USA United States Duration: 26 Nov 2007 → 30 Nov 2007

Publication series

Name	Solid State Phenomena
Volume	139
ISSN (Electronic)	1662-9779

Conference

Conference	Symposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007
Country/Territory	USA United States
City	Boston
Period	26/11/07 → 30/11/07

Keywords

Atomic structure
Fullerenes
Molecular dynamics
Network glasses

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
General Materials Science
Condensed Matter Physics

Access to Document

10.4028/www.scientific.net/SSP.139.141

Cite this

Matsubara, M., Celino, M., Salmon, P. S., & Massobrio, C. (2008). Atomic scale modelling of materials: A prerequisite for any multi-scale approach to structural and dynamical properties. In G. E. Murch, F. Soisson, V. Tikare, & J. K. Kang (Eds.), Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior (pp. 141-150). (Solid State Phenomena; Vol. 139). Trans Tech Publications. https://doi.org/10.4028/www.scientific.net/SSP.139.141

Atomic scale modelling of materials: A prerequisite for any multi-scale approach to structural and dynamical properties. / Matsubara, Masahiko; Celino, Massimo; Salmon, Philip S. et al.
Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior. ed. / Graeme E. Murch; Frederic Soisson; Veena Tikare; Jeung Ku Kang. Trans Tech Publications, 2008. p. 141-150 (Solid State Phenomena; Vol. 139).

Research output: Chapter or section in a book/report/conference proceeding › Chapter in a published conference proceeding

Matsubara, M, Celino, M, Salmon, PS & Massobrio, C 2008, Atomic scale modelling of materials: A prerequisite for any multi-scale approach to structural and dynamical properties. in GE Murch, F Soisson, V Tikare & JK Kang (eds), Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior. Solid State Phenomena, vol. 139, Trans Tech Publications, pp. 141-150, Symposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007, Boston, USA United States, 26/11/07. https://doi.org/10.4028/www.scientific.net/SSP.139.141

Matsubara M, Celino M, Salmon PS, Massobrio C. Atomic scale modelling of materials: A prerequisite for any multi-scale approach to structural and dynamical properties. In Murch GE, Soisson F, Tikare V, Kang JK, editors, Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior. Trans Tech Publications. 2008. p. 141-150. (Solid State Phenomena). doi: 10.4028/www.scientific.net/SSP.139.141

Matsubara, Masahiko ; Celino, Massimo ; Salmon, Philip S. et al. / Atomic scale modelling of materials : A prerequisite for any multi-scale approach to structural and dynamical properties. Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior. editor / Graeme E. Murch ; Frederic Soisson ; Veena Tikare ; Jeung Ku Kang. Trans Tech Publications, 2008. pp. 141-150 (Solid State Phenomena).

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

Abstract

Publication series

Conference

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

DESIGN OF INTERMEDIATE RANGE ORDER IN AMORPHOUS MATERIALS

Cite this

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

Abstract

Publication series

Conference

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Projects

DESIGN OF INTERMEDIATE RANGE ORDER IN AMORPHOUS MATERIALS

Cite this