Studies of mobility, interdiffusion, and self-diffusion in two-component mixtures using the dynamic lattice liquid model

The dynamic lattice liquid model was implemented as a simulation algorithm for simple liquids. This model works correctly for the density factor ρ=1 and becomes a base for a parallel algorithm. Such an algorithm takes into account coincidences of elementary molecular motion attempts resulting in local cooperative structural transformations. In this paper general conditions for simulating simple liquids on various lattices are presented. Interdiffusion coefficients were directly monitored as changes of composition profiles with time for both athermal and interacting binary (AB) mixtures. In the athermal case, the coefficients of self-diffusion and interdiffusion are equal. For interacting binary mixtures the interdiffusion exhibits a thermally activated character.

[1]  M. Guyot,et al.  Study of the interdiffusion at the interfaces of multilayers prepared by pulsed laser deposition , 1998 .

[2]  K. Binder.  Monte Carlo and molecular dynamics simulations in polymer science , 1995 .

[3]  Alberto Suárez.  Fluctuations in diffusive lattice gas automata , 1997 .

[4]  M. Stamm,et al.  Effects of confined geometry and substrate interaction on the initial stages of interdiffusion in polystyrene films , 1998 .

[5]  Time scales for three processes in the interdiffusion across interfaces , 1999 .

[6]  F. Lantelme,et al.  Interdiffusion in thin layers at the surface of nickel-platinum alloys , 1996 .

[7]  C. Uebing,et al.  Collective diffusion on strongly correlated heterogeneous surfaces , 1999 .

[8]  Binder,et al.  Mobility, interdiffusion, and tracer diffusion in lattice-gas models of two-component alloys. , 1989, Physical review. B, Condensed matter.

[9]  T. Pakula,et al.  Collective Dynamics in Simple Supercooled and Polymer Liquids , 2000 .

[10]  Piotr Polanowski,et al.  Studies of polymer conformation and dynamics in two dimensions using simulations based on the Dynamic Lattice Liquid (DLL) model , 2002 .

[11]  L. Tagirov,et al.  The influence of alloying or interdiffusion on the superconducting properties of ferromagnet/superconductor layered systems , 2001 .

[12]  Kurt Binder,et al.  Interdiffusion and self‐diffusion in polymer mixtures: A Monte Carlo study , 1991 .

[13]  J. M. Pastor,et al.  Limited-supply diffusion in the liquid polystyrene–glassy poly(phenylene oxide) pair. Further results in extended times scale , 2002 .