Crystallization tendencies of modelled Lennard-Jones liquids with different attractions.

Molecular dynamics simulations are performed on simple models composed of monoatomic Lennard-Jones atoms for which the repulsive interaction is the same but the attractive part is tuned. We investigate the precise role of the attractive part of the interaction potential on different structural, dynamical, and thermodynamical properties of these systems in the liquid and crystalline states. It includes crystallization trends for which the main physical ingredients involved have been computed: the diffusion coefficient, the Gibbs energy difference between the liquid and the crystalline state, and the crystal-liquid interfacial free energy. Results are compared with predictions from the classical nucleation theory including transient and steady-state regimes at moderate and deeper undercooling. The question of the energetic and entropic impact of the repulsive and attractive part of the interaction potential towards crystallization is also addressed.

Mixing effects in glass-forming Lennard-Jones mixtures.

Mixing effects have been investigated from molecular dynamics simulations at constant number of particles, volume, and temperature on the Kob-Andersen glass-forming Lennard-Jones atomic mixture A(x)B(1-x) for 0 < or = x < or = 1 compositions. Upon cooling, crystallization is observed for x < or = 0.5 and x > or = 0.9 compositions. The crystalline states can be described by a quite complex coexistence of voids (x < or = 0.5), point defects, and one or two crystal structures which were characterized and found identical to those reported by Fernandez and Harrowell [Phys. Rev. E 67, 011403 (2003)] from energy minimization. Amorphization is also seen at 0.6 < or = x < or = 0.8 compositions and it is suggested that both crystal structures, CsCl and fcc-hcp, do not compete at these compositions since only one type of crystalline seed is found in the liquid, either fcc/hcp or CsCl. A significant decrease in the diffusion constants for both A and B particles is also seen above x(A) approximately = 0.5. The problem of the extraordinary stability of the model against crystallization is discussed.