The behaviour of Monazite-(La) at high pressure: a first principles study

Abstract

Monazite-(La) has received significant attention due to its interesting physical and chemical properties, such as its high fusion temperature and low solubility. It is useful for applications such as lusting, temperature coating, and proton conduction. The density functional theory (DFT) calculations were carried out to investigate the effect of pressure on the structural and thermodynamic properties of Monazite-La from 0 to 60 GPa. Lattice parameters at zero pressure were found to be in good agreement with experimental studies. Furthermore, the thermodynamic properties predicted that the stability of LaPO4 increased with an increase in pressure. The findings provide a deeper understanding of the structural and thermodynamic properties of Monazite-La under pressure.