화학공학소재연구정보센터
Journal of Chemical Physics, Vol.105, No.8, 3215-3218, 1996
A Molecular-Dynamics Simulation Study of the Effects of Defects on the Transformation Pressure of Polymorphic Phase-Transformations
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.