An atomistic model for homogeneous melting
(English)Manuscript (preprint) (Other academic)
The diffusion statistics of atoms in a crystal close to the critical superheating temperature wasstudied in detail using molecular dynamics (MD) and Monte Carlo (MC) simulations. We present ageneral dynamic percolation model for diffusion of atoms hopping through thermal vacancies. Theresults obtained from our model suggest that the limit of superheating is precisely the temperaturefor which dynamic percolation happens at the time scale of a single individual jump. We show thatthis prediction of the critical superheating temperature can give an estimate of the melting pointusing only the dynamical properties of the solid state.
IdentifiersURN: urn:nbn:se:kth:diva-11026OAI: oai:DiVA.org:kth-11026DiVA: diva2:234456
QC 201007082009-09-092009-09-082010-07-21Bibliographically approved