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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry