Structure and dynamics of liquid MgO under high pressure

Abstract

Microstructure, dynamics, and diffusion mechanism in liquid MgO have been studied by molecular dynamics simulation. Models consisting of 2000 atoms were constructed under a wide range of pressure and at a temperature of 3800 K. The local structure is analyzed through the coordination number distribution and topology statistics of coordination units (basic structural units) MgO _x (x=2, 3, 4, 5, 6, 7). As regards the structural dynamics, the nearest-neighbor atomic exchange among coordination units, spatially heterogeneous dynamics, clustering, and structural stability (lifetime of basic structural units) are investigated in detail. Investigation of structural dynamics allows us to gain insight into various important atomic (molecular) properties and to clarify the diffusion mechanism in liquid MgO under high pressure.

Keywords:

• microstructure
• dynamics
• transition
• diffusion mechanism

Acknowledgements

This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.99-2011.22.