Monte Carlo simulation for the formation of a mixed crystal from two solids in contact

Abstract

The study focuses on nucleation and growth of a binary mixed crystal phase from two pure crystals in contact. Monte Carlo simulations of this process are conducted, with the dynamics proceeding via activated atom-vacancy exchanges. Intermolecular interactions, ranging up to next-nearest neighbors, are of size typical of hydrogen bonded systems. The process is driven by the formation of strong AB bonds at the expense of weaker AA and BB bonds. In the resulting model, the material is channeled and transported through the mixed phase crust along antiphase boundaries. The flow of molecules through the channels is directed, due to molecular energy lowering via gradual acquisition of an increasing number of nearest neighbors of the second species. On the other hand, defect motion is quasirandom. The model accounts partially for the t(1/alpha) (alpha>3) time dependence observed for conversion of nanoparticles of HBr dihydrate to monohydrate, by exposure to acid adsorbate.