Abstract:

We presented an investigation of the pressureinduced phase transformation of CeN using the firstprinciple calculation based on density functional theory (DFT). The results show that the pressureinduced phase transformation of CeN was from NaCltype (B1) structure to CsCltype (B2) structure at pressure of 55 GPa. B1 structure is mechanically and thermodynamically stable at pressure of 0, while B1 structure is not mechanically and thermodynamically stable at pressure of 55 GPa.

Key words: firstprinciple calculation, pressureinduced phase transformation, elastic coefficient, phonon dispersion spectra