The configurational entropy, diffusion coefficient, dynamics and thermodynamics fragility indices of liquid argon are calculated using molecular dynamics simulations at two densities. The relationship between dynamics and thermodynamics properties is studied. The diffusion coefficient depends linearly on configurational entropy, which is consistent with the hypothesis of Adam-Gibbs. The consistence of dynamics and thermodynamics fragility indices demonstrates that dynamical behaviour is governed by thermodynamics behaviour in glass transition of liquid argon.
Polyhedron structures changes in Lennard–Jones (LJ) liquid argon containing 108 atoms are investigated by means of molecular dynamics (MD) simulations during the glass transition. The local bond orientational parameter and the bond angle distribution are calculated. In particular, a new parameter is introduced to simultaneously quantify the changes of all the major polyhedral structures: tetrahedron, hexahedron, octahedron, dodecahedron, and icosahedron. The results show that icosahedral order, hexahedral order and octahedral order increase with decreasing temperature, while tetrahedral order and dodecahedral order decrease. This indicates that the glass transition is a solidification process with complex microstructure changes.
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