Implications of finite-size and surface effects on nanosize intercalation materials

Abstract

A Monte Carlo simulation of a two-dimensional lattice gas with free boundaries is used to study the effects of surface and size on the chemical potential-composition curves of intercalation compounds. In particular we are interested in electrochemically active nanosize lithium intercalation compounds. Both surface and size effects were found to modify the chemical potential versus composition behavior of our model. By the manipulation of grain size and surface energy it may be possible to fine tune a material's chemical potential versus composition behavior.