Structure and properties of MgO melt at high pressure: A first-principles study

Abstract MgO is one of the most abundant minerals in the Earth’s interior, and its structure and properties at high temperature and pressure are important for us to understand the composition and behavior in the deep Earth. In the present work, first-principles molecular dynamics calculations were performed to investigate the pressure-induced structural evolution of the MgO melts at 4000 K and 5000 K. The results predicted the liquid–solid phase boundaries, and the calculated viscosities of the melts may help us to understand the transport behavior under the corresponding Earth conditions.