Abstract:

The structures and properties of RbCl system at different temperatures have been studies by using the constant pressure molecular dynamics simulation. The equilibrium properties, transport properties, and structure characteristics given by the constant pressure simulation are coincident with those from the constant volume simulation. The calculation of bond order parameters indicated that the melting process of system took a time of magintude order of vibration relaxation under the condition without introducing thermal conduction mechanism. It is expected that the constant pressure simulation can be developed into a useful tool for material design, because the density data of materials designed is not necessary in the simulation.

Key words: RbCl, Melting process, Constant-pressure molecular dynamics simulation