Monte Carlo simulation of SexTe1-x glass structure with ab initio potentials

John Mauro, Arun K. Varshneya

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Abstract

We develop model interaction potentials for the binary Se-Te system using ab initio molecular simulations and a cluster expansion technique. These potentials are used with classical Monte Carlo simulations to characterize the structure of SexTe1-x glasses. The model potentials successfully reproduce the two-coordinated chainlike structure of these glasses and lead to phase separation for x0.4.

Original languageEnglish (US)
Article number024212
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number2
DOIs
StatePublished - Jul 1 2005

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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