Terminal polydispersity in the crystallization of polydisperse Lennard-Jones liquid

Abstract

We find through computer simulations that the fractional volume change on freezing of polydisperse Lennard-Jones liquid decreases with increasing polydispersity and approaches zero near a terminal polydispersity of 0.11, independent of temperature. The transition however remains first order at terminal polydispersity. Average inherent structure (IS) energy of the crystalline phase increases nearly quadratically with polydispersity indices (δ) and marked by a crossover to nearly constant IS energy in the amorphous phase.

arXiv comment13 pages, 3 figures