Mechanism of pressure-induced polymorphic transition in NaCl

Abstract

The mechanism of transition between NaCl and CsCl structures of NaCl has been studied using two different constant-pressure molecular-dynamics algorithms. The characteristic appearances of both results are different, supporting ''different'' models, proposed by Buerger and Watanabe et al., to explain the above transition. Our results show that these models are essentially equivalent. © 1992 The American Physical Society.