Paper Title:
Atomic Scale Modelling of Materials: A Prerequisite for any Multi-Scale Approach to Structural and Dynamical Properties
  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.

  Info
Periodical
Solid State Phenomena (Volume 139)
Edited by
Veena Tikare, Graeme E. Murch, Frédéric Soisson and Jeung Ku Kang
Pages
141-150
DOI
10.4028/www.scientific.net/SSP.139.141
Citation
M. Matsubara, M. Celino, P. S. Salmon, C. Massobrio, "Atomic Scale Modelling of Materials: A Prerequisite for any Multi-Scale Approach to Structural and Dynamical Properties", Solid State Phenomena, Vol. 139, pp. 141-150, 2008
Online since
April 2008
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Toshiharu Fukunaga, Keiji Itoh, Kazuhiro Mori, Masaaki Sugiyama
Abstract:Reverse Monte Carlo (RMC) modeling, based on diffraction data, was applied to various kinds of amorphous materials to visualizing the...
51
Authors: Shou Gang Chen, Wei Wei Sun, Shuai Qin Yu, Xun Jun Yin, Yan Sheng Yin
Abstract:Theoretical study on the electronic structure of small FemAln(m+n=6) clusters has been carried out at the BPW91 level, and the electronic...
1333
Authors: Robert Tétot, A. Hallil, Emilie Amzallag, Sylvain Landron
Abstract:Developing large scale modelling of oxide surfaces as well as of interfaces formed upon various deposits (oxide, metal, nanoclusters) is of...
937
Authors: Jiu Li Liu, Ping Qian, Yao Wen Hu, Li Jun Bai, Jiang Shen
Abstract:An atomistic simulation is presented on the phase stability and lattice parameters of the new actinide intermetallic compounds...
2310
Authors: Xiu Rong Zhang, Lin Yin, Wei Jun Li, Hui Shuai Tang
Chapter 10: Power Electronics and Power Drives
Abstract:The geometric structures of PtNN0,± clusters are optimized by the B3LYP/LANL2DZ method of density function theory, the...
1889