Molecular dynamics simulations of beta-SiC using both fixed charge and variable charge models

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Abstract

In this paper, molecular dynamics simulations have been performed using both fixed charge and variable charge models. In the fixed charge model, partial charges are introduced to Si and C atoms to model the charge transfer observed in first principles studies. The calculated phonon dispersions, elastic constants, and lattice constants are in good accuracy. Variable charge model is also used to obtain geometry and connectivity dependent atomic charges. Our results show that although the variable charge model may not be advantageous in the study of ordered structures, it is important in describing structural disorders such as vacancies.

Original languageEnglish (US)
Article number084505
JournalJournal of Chemical Physics
Volume128
Issue number8
DOIs
StatePublished - Mar 7 2008

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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