Elastic and structural instability of cubic Sn₃N₄ and C₃N₄ under pressure

Abstract

We use in situ high-pressure angle dispersive x-ray diffraction measurements to determine the equation of state of cubic tin nitride (γ-Sn₃N₄) under pressure up to 26 GPa. While we find no evidence for any structural phase transition, our estimate of the bulk modulus (B₀) is 149(±1.2) GPa, much lower than the earlier theoretical estimates and that of other group IV-nitrides. We corroborate and understand these results with complementary first-principles analysis of structural, elastic, and vibrational properties of group IV-nitrides, and predict a structural transition of Sn₃N₄ at a higher pressure of 88 GPa compared to earlier predictions of 40 GPa [ M. Huang and Y. P. Feng J. Appl. Phys. 96 4015 (2004)]. Our comparative analysis of cubic nitrides shows that bulk modulus of cubic C₃N₄ is the highest (379 GPa) while it is structurally unstable and should not exist at ambient conditions.