Theoretical study of the pressure-induced structure, phase transition, mechanical and electronic properties in the V-N system

Abstract

Stable compounds in the V-N system are systematically searched and four new high-pressure phases are found, including C2/m-V$_9$N, Pbam-V$_5$N$_2$, Pnma-V$_2$N and I4/mcm-VN$_2$. V$_2$N undergoes a phase transition from $\varepsilon$-Fe$_2$N-type V$_2$N (P$\bar{3}$1m) to $\zeta$-Fe$_2$N-type V$_2$N (Pbcn) at 10 GPa and to Fe$_2$C-type V$_2$N (Pnnm) at 59 GPa, then to Pnma-V$_2$N at 96 GPa. Low-temperature tetragonal VN is theoretically proved to belong to space group P$\bar{4}$2m. The estimated Vickers hardnesses and fracture toughness of WC-type VN are around 37 GPa and 4.3-6.1 MPa m$^{1/2}$, respectively. Al$_2$Cu-type VN$_2$ (I4/mcm) with a Vickers hardness of 25-27 GPa and fracture toughness of 3.6-6.6 MPa m$^{1/2}$ also shows excellent mechanical properties. Elastic properties of WC-type mononitrides of transition metals from IVB group (Ti, Zr and Hf), VB group (V, Nb and Ta) and VIB (Cr, Mo and W) are calculated and compared. Both the bond strength and structural configuration determine the mechanical properties of a material.