On the use of the reverse Monte Carlo technique to generate amorphous carbon structures

Vittorio Rosato, Juan C. Lascovich, Antonino Santoni, Luciano Colombo

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Abstract

The reverse Monte Carlo (RMC) technique has been used to generate atomic structures of amorphous carbon based on the radial distribution functions and the fraction of differently coordinated sites measured on experimental samples. The resulting structures have been subsequently relaxed via a Tight Binding Molecular Dynamics simulation (TBMD). The radial distribution function, the energy and the fraction of 2-, 3- and 4-fold coordinated sites, evaluated on the relaxed structures, have been compared to those calculated for atomic systems generated on the basis of the "conventional" numerical melt-quench technique. We thus suggest the possibility of using RMC modeling as a useful and convenient tool for generating amorphous structures to be used as initial configurations in Molecular Dynamics simulations.
Original languageEnglish
Pages (from-to)917 - 926
Number of pages10
JournalInternational Journal of Modern Physics C
Volume9
Issue number7
DOIs
Publication statusPublished - 1998
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Statistical and Nonlinear Physics
  • Mathematical Physics
  • Physics and Astronomy(all)
  • Computer Science Applications
  • Computational Theory and Mathematics

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