The Institute of Pharmaceutical Innovation

A molecular dynamics study of the effects of defects .... polymorphic phase transformations

A molecular dynamics study of the effect of defects on the phase transformation pressure of a polymorphic transformation

S. Devani & J. Anwar*

The effect of defects (in the form of vacancies) on the transformation pressure of the Fm3m-Pm3m phase transition of KCl has been examined using molecular dynamics simulations. The simulated transformation has been found to be reversible, exhibiting a large hysteresis. Vacancy defects were systematically introduced into the crystal structure of the parent phase, and then a series of simulations using the Parrinello-Rahman method were performed to elucidate the transformation pressure. With an increase in the density of the defects, the hysteresis decreases. These results are entirely consistent with the observed behavior. (C) 1996 American Institute of Physics.