Model interaction potentials for selenium from ab initio molecular simulations

John Mauro, Arun K. Varshneya

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Abstract

We develop model interaction potentials for elemental selenium based on ab initio molecular simulations and cluster expansion theory. Our potentials are used in classical Monte Carlo simulations to characterize the structure of selenium glass.

Original languageEnglish (US)
Article number214105
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number21
DOIs
StatePublished - Jun 1 2005

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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