Molecular dynamics investigation of the pressure induced B1 to B2 phase transitions of RbBr

摘要

The pressure induced transformation of rubidium bromide from the NaCl (B1) to the CsCl (B2) type structure is elucidated by means of molecular dynamics simulations. Two different approaches were followed. The "conventional" procedure of applying pressures, which are increased successively, leads to a phase transformation at a critical pressure of 80-85 kbar. This is 16-17 times the experimental value. On the other hand, the phase transition is studied by path sampling molecular dynamics simulations. This approach allows investigating the process at 5 kbar, i.e. it does not require over-driving. At this pressure the system takes pathways related to the route proposed by Burger, exclusively. In the runs in which an over-pressurization of 80 kbar is applied, we instead observe both the Burger mechanism and the route proposed by Watanabe et al. (C) 2004 Elsevier Inc. All rights reserved.