Effect of anharmonicity on the diffusion in glassforming binary Lennard-Jones systems

Abstract The correlations between some macroscopic and microscopic properties of model glass-forming materials are investigated using molecular dynamics simulations. Dynamics of three different binary mixtures of Lennard-Jones atoms, which differ only in the curvature of their particle–particle interaction potentials are reported. In the framework of the Coupling Model, we show that the capacity for interparticle coupling and anharmonicity of the potential are responsible for the behavior of the fragility and fast dynamics using both the diffusion coefficient and the non-ergodicity parameter.