Multiscale modeling of arsenic selenide glass

John Mauro, Arun K. Varshneya

Research output: Contribution to journalArticle

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Abstract

We develop model interaction potentials for the binary As-Se 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 As2Se3, AsSe2, and AsSe glasses. Finally, we compute the fraction of soft modes in the As-Se system as a function of average coordination number. The results show evidence of a rigidity percolation threshold at an average coordination number between 2.3 and 2.4.

Original languageEnglish (US)
Pages (from-to)1226-1231
Number of pages6
JournalJournal of Non-Crystalline Solids
Volume353
Issue number13-15 SPEC. ISS.
DOIs
StatePublished - May 15 2007

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

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