Molecular dynamics simulation of elevated temperature interfacial behavior between silica glass and a model crystal

Edmund B. Webb, Steve Garofalini

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Elevated temperature atomistic behavior was investigated using classical molecular dynamics simulations of solid state interfaces. Initially, observations on a Lennard-Jones (LJ) crystal surface interfaced with an ideal vacuum were made. Assignment of temperatures associated with specific amounts of crystal surface disorder was possible. A temperature was observed at and above which disorder propagated through all planes of mobile atoms, making it possible to establish an approximate transition temperature for surface nucleated melting of the LJ crystal. Similar high temperature simulations were then performed on silica glass/LJ crystal interfaces at two system stress levels. No significant dependence of interface behavior on the stress states which were studied was observed. The presence of the glass surface resulted in a depression of the temperature needed for the surface most planes of crystal atoms to roughen. This allowed LJ atoms to sample and occupy sites in the glass surface. Additional data presented shows this behavior was at least partly a function of the open structure inherent in glassy oxide surfaces.

Original languageEnglish
Pages (from-to)792-801
Number of pages10
JournalJournal of Chemical Physics
Volume105
Issue number2
Publication statusPublished - 1996

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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