Melting of monatomic glass with free surfaces

Vo van Hoang (1) , To Quy Dong (2)

1 HCMUT - Ho Chi Minh City University of Technology [Vietnam National University, HCM]
2 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

Melting of monatomic glass with free surfaces has been studied by molecular dynamics simulations in models with Lennard-Jones-Gauss interatomic potential. Models have been heated up from a glassy state toward a normal liquid state. Atomic mechanism of melting has been analyzed via monitoring spatio-temporal arrangements of liquid-like atoms occurred during heating process. Liquid-like atoms are detected via the Lindemann criterion of melting. It is clear that the transition from glass into supercooled liquid of our "ordinary" glass with free surfaces exhibits a non-heterogeneous behavior, i.e., although liquid-like atoms initiate/grow mainly in the surface shell, significant amount of liquid-like atoms also initiates/grows simultaneously in the interior during heating process. We found three characteristic temperatures of melting of glass with a free surface. Temperature dependence of structure and various thermodynamic quantities of the system upon heating is also presented and discussed.

Domaines: Matière Condensée [cond-mat]; Chimie-Physique [physics.chem-ph]

Vo van Hoang, To Quy Dong. Melting of monatomic glass with free surfaces. Journal of Chemical Physics, 2012, 136 (10), pp.104506. ⟨10.1063/1.3694532⟩. ⟨hal-00733136⟩